From c07f5e83398651cf8d0dccb036705b9eb69d8646 Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Wed, 19 Oct 2022 10:29:18 -0500
Subject: [PATCH 001/247] Temporary(?) fix for highlighting overflow in
 labelmap.rst

---
 doc/src/labelmap.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
index 57e4926611..a11ab653f8 100644
--- a/doc/src/labelmap.rst
+++ b/doc/src/labelmap.rst
@@ -25,7 +25,7 @@ Examples
 .. code-block:: LAMMPS
 
    labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#"
-   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """
+   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """  #"
    labelmap atom $(label2type(atom,carbon)) C  # change type label from 'carbon' to 'C'
    labelmap clear
    labelmap write mymap.include

From 6977f71eb0ad15e370e330739cf6cf937f4ceca0 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 20 May 2023 13:53:22 -0600
Subject: [PATCH 002/247] Initial example

---
 examples/mliap/jax/README.md            |  38 +++++++++++
 examples/mliap/jax/deploy_script.py     |  32 +++++++++
 examples/mliap/jax/in.run               |  48 +++++++++++++
 examples/mliap/jax/mliap_jax.pkl        | Bin 0 -> 234 bytes
 examples/mliap/jax/mliap_unified_jax.py |   0
 examples/mliap/jax/write_unified.py     |  86 ++++++++++++++++++++++++
 6 files changed, 204 insertions(+)
 create mode 100644 examples/mliap/jax/README.md
 create mode 100644 examples/mliap/jax/deploy_script.py
 create mode 100644 examples/mliap/jax/in.run
 create mode 100644 examples/mliap/jax/mliap_jax.pkl
 create mode 100644 examples/mliap/jax/mliap_unified_jax.py
 create mode 100644 examples/mliap/jax/write_unified.py

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
new file mode 100644
index 0000000000..14a049221a
--- /dev/null
+++ b/examples/mliap/jax/README.md
@@ -0,0 +1,38 @@
+# Running JAX from LAMMPS
+
+### Getting started
+
+First make a Python environment with dependencies:
+
+    conda create --name jax python=3.10
+    conda activate jax
+    # Upgrade pip
+    python -m pip install --upgrade pip
+    # Install JAX:
+    python -m pip install --upgrade "jax[cpu]"
+    # Install other dependencies:
+    python -m pip install numpy scipy torch scikit-learn virtualenv psutil tabulate mpi4py Cython
+
+Install LAMMPS:
+
+    cd /path/to/lammps
+    mkdir build-jax; cd build-jax
+    cmake ../cmake -DLAMMPS_EXCEPTIONS=yes \
+                   -DBUILD_SHARED_LIBS=yes \
+                   -DMLIAP_ENABLE_PYTHON=yes \
+                   -DPKG_PYTHON=yes \
+                   -DPKG_ML-SNAP=yes \
+                   -DPKG_ML-IAP=yes \
+                   -DPYTHON_EXECUTABLE:FILEPATH=`which python`
+    make -j4
+    make install-python
+
+### Wrapping JAX code
+
+Take inspiration from the `FitSNAP` ML-IAP wrapper: https://github.com/rohskopf/FitSNAP/blob/mliap-unified/fitsnap3lib/tools/write_unified.py
+
+First define JAX model in `deploy_script.py`, which will wrap model with `write_unified`.
+
+    python deploy_script.py
+
+Then load model in LAMMPS and run:
\ No newline at end of file
diff --git a/examples/mliap/jax/deploy_script.py b/examples/mliap/jax/deploy_script.py
new file mode 100644
index 0000000000..58af797766
--- /dev/null
+++ b/examples/mliap/jax/deploy_script.py
@@ -0,0 +1,32 @@
+import numpy as np
+import pickle
+from pathlib import Path
+from write_unified import MLIAPInterface
+
+class MyModel():
+  def __init__(self,blah):
+      """
+      coeffs = np.genfromtxt(file,skip_header=6)
+      self.bias = coeffs[0]
+      self.weights = coeffs[1:]
+      """
+      self.blah = blah
+      self.n_params = 3 #len(coeffs)
+      self.n_descriptors = 1 #len(self.weights)
+      self.n_elements = 1
+
+  def __call__(self,rij):
+      print(rij)
+      #energy[:] = bispectrum @ self.weights + self.bias
+      #beta[:] = self.weights
+      return 5
+
+model = MyModel(1)
+
+#unified = MLIAPInterface(model, ["Ta"], model_device="cpu")
+
+def create_pickle():
+    unified = MLIAPInterface(model, ["Ta"])
+    unified.pickle('mliap_jax.pkl')
+
+create_pickle()
\ No newline at end of file
diff --git a/examples/mliap/jax/in.run b/examples/mliap/jax/in.run
new file mode 100644
index 0000000000..1ffc2d3c0f
--- /dev/null
+++ b/examples/mliap/jax/in.run
@@ -0,0 +1,48 @@
+# Initialize simulation
+
+variable nsteps index 10000
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+#boundary        p p p
+#read_data DATA
+
+variable nrep equal 2 #10
+variable a equal 3.316
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+mass 1 180.88
+
+pair_style mliap unified mliap_jax.pkl 0
+pair_coeff * * Ta
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+# is this neigh modify every 1 slow?
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 3200.0 4928459 loop geom
+dump 1 all xyz 10 dump.xyz 
+fix 1 all nve
+run             ${nsteps}
\ No newline at end of file
diff --git a/examples/mliap/jax/mliap_jax.pkl b/examples/mliap/jax/mliap_jax.pkl
new file mode 100644
index 0000000000000000000000000000000000000000..2cbbedb7c1bd8dd8af97d7312471cf2054e163d1
GIT binary patch
literal 234
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zJGXo59rlk#TZD@AUSlFW3Rl5=6Ocu-S24;}CKox$m<Rf|t=Y#EGb9VPF0hoHaA&JT
z@sJWMW1|b3n^Kl-cBxQCWli_kHF0Gds4QlkkG+@W38un*fJ|uu5O%{le2qV|6Q%0#
Yg!Ku&v@ZJue=d*UbL*+DqAHp`06B$LI{*Lx

literal 0
HcmV?d00001

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/examples/mliap/jax/write_unified.py b/examples/mliap/jax/write_unified.py
new file mode 100644
index 0000000000..55f46a0af4
--- /dev/null
+++ b/examples/mliap/jax/write_unified.py
@@ -0,0 +1,86 @@
+"""
+interface for creating LAMMPS MLIAP Unified models.
+"""
+import pickle
+
+import numpy as np
+
+from lammps.mliap.mliap_unified_abc import MLIAPUnified
+
+class MLIAPInterface(MLIAPUnified):
+    """
+    Class for creating ML-IAP Unified model based on hippynn graphs.
+    """
+    def __init__(self, model, element_types, cutoff=4.5, ndescriptors=1):
+        """
+        :param model: class defining the model
+        :param element_types: list of atomic symbols corresponding to element types
+        :param ndescriptors: the number of descriptors to report to LAMMPS
+        :param model_device: the device to send torch data to (cpu or cuda)
+        """
+        super().__init__()
+        self.model = model
+        self.element_types = element_types
+        self.ndescriptors = ndescriptors
+        #self.model_device = model_device
+        
+
+        # Build the calculator
+        # TODO: Make this cutoff depend on model cutoff, ideally from deployed model itself but could 
+        # be part of deploy step.
+        #rc = 4.5
+        self.rcutfac = 0.5*cutoff # Actual cutoff will be 2*rc
+        #print(self.model.nparams)
+        self.nparams = 10
+        #self.rcutfac, self.species_set, self.graph = setup_LAMMPS()
+        #self.nparams = sum(p.nelement() for p in self.graph.parameters())
+        #self.graph.to(torch.float64)
+
+    def compute_descriptors(self, data):
+        pass
+
+    def compute_gradients(self, data):
+        pass
+
+    def compute_forces(self, data):
+        #print(">>>>> hey!")
+        #elems = self.as_tensor(data.elems).type(torch.int64).reshape(1, data.ntotal)
+
+        """
+        elems = self.as_tensor(data.elems).type(torch.int64) + 1
+        #z_vals = self.species_set[elems+1]
+        pair_i = self.as_tensor(data.pair_i).type(torch.int64)
+        pair_j = self.as_tensor(data.pair_j).type(torch.int64)
+        rij = self.as_tensor(data.rij).type(torch.float64).requires_grad_(True)
+        nlocal = self.as_tensor(data.nlistatoms) 
+        """
+
+        rij = data.rij
+
+        #(total_energy, fij) = self.network(rij, None, None, None, nlocal, elems, pair_i, pair_j, "cpu", dtype=torch.float64, mode="lammps")
+
+        test = self.model(rij)
+         
+        #data.update_pair_forces(fij)
+        #data.energy = total_energy.item()
+ 
+        pass
+
+def setup_LAMMPS(energy):
+    """
+
+    :param energy: energy node for lammps interface
+    :return: graph for computing from lammps MLIAP unified inputs.
+    """
+
+    model = TheModelClass(*args, **kwargs)
+
+    save_state_dict = torch.load("Ta_Pytorch.pt")
+    model.load_state_dict(save_state_dict["model_state_dict"])
+
+
+    #model.load_state_dict(torch.load(PATH))
+    model.eval()
+    
+    #model.eval()
+    return model
\ No newline at end of file

From 28c9c274be1fd270a866258dafc09486d3cccf1a Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Sat, 20 May 2023 14:08:20 -0600
Subject: [PATCH 003/247] Copy MLIAPUnified LJ example

---
 examples/mliap/jax/README.md                |   6 +-
 examples/mliap/jax/deploy_script.py         |  33 ++---------
 examples/mliap/jax/in.run                   |  59 ++++++++------------
 examples/mliap/jax/mliap_unified_jax.py     |  41 ++++++++++++++
 examples/mliap/jax/mliap_unified_jax_Ar.pkl | Bin 0 -> 181 bytes
 examples/mliap/jax/write_unified.py         |   1 +
 6 files changed, 76 insertions(+), 64 deletions(-)
 create mode 100644 examples/mliap/jax/mliap_unified_jax_Ar.pkl

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
index 14a049221a..320d87e465 100644
--- a/examples/mliap/jax/README.md
+++ b/examples/mliap/jax/README.md
@@ -35,4 +35,8 @@ First define JAX model in `deploy_script.py`, which will wrap model with `write_
 
     python deploy_script.py
 
-Then load model in LAMMPS and run:
\ No newline at end of file
+This creates `.pkl` file to be loaded by LAMMPS ML-IAP Unified.
+
+Run LAMMPS with the model:
+
+    mpirun -np P lmp -in in.run
\ No newline at end of file
diff --git a/examples/mliap/jax/deploy_script.py b/examples/mliap/jax/deploy_script.py
index 58af797766..5e73995565 100644
--- a/examples/mliap/jax/deploy_script.py
+++ b/examples/mliap/jax/deploy_script.py
@@ -1,32 +1,11 @@
-import numpy as np
-import pickle
-from pathlib import Path
-from write_unified import MLIAPInterface
+import lammps
+import lammps.mliap
 
-class MyModel():
-  def __init__(self,blah):
-      """
-      coeffs = np.genfromtxt(file,skip_header=6)
-      self.bias = coeffs[0]
-      self.weights = coeffs[1:]
-      """
-      self.blah = blah
-      self.n_params = 3 #len(coeffs)
-      self.n_descriptors = 1 #len(self.weights)
-      self.n_elements = 1
-
-  def __call__(self,rij):
-      print(rij)
-      #energy[:] = bispectrum @ self.weights + self.bias
-      #beta[:] = self.weights
-      return 5
-
-model = MyModel(1)
-
-#unified = MLIAPInterface(model, ["Ta"], model_device="cpu")
+#from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
+from mliap_unified_jax import MLIAPUnifiedJAX
 
 def create_pickle():
-    unified = MLIAPInterface(model, ["Ta"])
-    unified.pickle('mliap_jax.pkl')
+    unified = MLIAPUnifiedJAX(["Ar"])
+    unified.pickle('mliap_unified_jax_Ar.pkl')
 
 create_pickle()
\ No newline at end of file
diff --git a/examples/mliap/jax/in.run b/examples/mliap/jax/in.run
index 1ffc2d3c0f..354dfd769f 100644
--- a/examples/mliap/jax/in.run
+++ b/examples/mliap/jax/in.run
@@ -1,48 +1,35 @@
-# Initialize simulation
+# 3d Lennard-Jones melt
 
-variable nsteps index 10000
-units           metal
+units           lj
+atom_style      atomic
 
-# generate the box and atom positions using a BCC lattice
-
-#boundary        p p p
-#read_data DATA
-
-variable nrep equal 2 #10
-variable a equal 3.316
-variable nx equal ${nrep}
-variable ny equal ${nrep}
-variable nz equal ${nrep}
-lattice         bcc $a
-region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
 create_box      1 box
 create_atoms    1 box
-mass 1 180.88
+mass            1 1.0
 
-pair_style mliap unified mliap_jax.pkl 0
-pair_coeff * * Ta
+velocity        all create 3.0 87287 loop geom
 
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
+pair_style      mliap unified mliap_unified_jax_Ar.pkl 0
+pair_coeff      * * Ar
 
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+neighbor        0.3 bin
+neigh_modify    every 20 delay 0 check no
 
-thermo_style    custom step temp epair c_energy etotal press v_press
-thermo          10
-thermo_modify norm yes
+fix             1 all nve
 
-# Set up NVE run
+#dump           id all atom 50 dump.melt
 
-timestep 0.5e-3
-neighbor 1.0 bin
-# is this neigh modify every 1 slow?
-neigh_modify once no every 1 delay 0 check yes
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-# Run MD
+#dump           3 all movie 1 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-velocity all create 3200.0 4928459 loop geom
-dump 1 all xyz 10 dump.xyz 
-fix 1 all nve
-run             ${nsteps}
\ No newline at end of file
+#dump 4 all custom 1 forces.xyz fx fy fz
+
+thermo          50
+run             250
\ No newline at end of file
diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index e69de29bb2..a2447d1cdb 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -0,0 +1,41 @@
+from lammps.mliap.mliap_unified_abc import MLIAPUnified
+import numpy as np
+
+
+class MLIAPUnifiedJAX(MLIAPUnified):
+    """Test implementation for MLIAPUnified."""
+
+    def __init__(self, element_types, epsilon=1.0, sigma=1.0, rcutfac=1.25):
+        # ARGS: interface, element_types, ndescriptors, nparams, rcutfac
+        super().__init__(None, element_types, 1, 3, rcutfac)
+        # Mimicking the LJ pair-style:
+        # pair_style lj/cut 2.5
+        # pair_coeff * * 1 1
+        self.epsilon = epsilon
+        self.sigma = sigma
+
+    def compute_gradients(self, data):
+        """Test compute_gradients."""
+
+    def compute_descriptors(self, data):
+        """Test compute_descriptors."""
+
+    def compute_forces(self, data):
+        """Test compute_forces."""
+        eij, fij = self.compute_pair_ef(data)
+        data.update_pair_energy(eij)
+        data.update_pair_forces(fij)
+
+    def compute_pair_ef(self, data):
+        rij = data.rij
+
+        r2inv = 1.0 / np.sum(rij ** 2, axis=1)
+        r6inv = r2inv * r2inv * r2inv
+
+        lj1 = 4.0 * self.epsilon * self.sigma**12
+        lj2 = 4.0 * self.epsilon * self.sigma**6
+
+        eij = r6inv * (lj1 * r6inv - lj2)
+        fij = r6inv * (3.0 * lj2 - 6.0 * lj2 * r6inv) * r2inv
+        fij = fij[:, np.newaxis] * rij
+        return eij, fij
\ No newline at end of file
diff --git a/examples/mliap/jax/mliap_unified_jax_Ar.pkl b/examples/mliap/jax/mliap_unified_jax_Ar.pkl
new file mode 100644
index 0000000000000000000000000000000000000000..04b173031520d82eb1b407293993b6329e52765e
GIT binary patch
literal 181
zcmZo*nYxMr0(t~<b21YP;!E=~(=t<2;<FMfru6Xp`gl49ghGV893!Soo}$?}rFM!&
z4`*gxNorAAVsh#fzaHMyoYdUZyps5m%7WD5DX~*}m>i3yB=+#+rKA=o7iAWd<QElB
z@n-B{&nrkQO3VeanS0oal1oc~2263c{{nRadul;(W=?({Q0N0xh_yH~JvR{{P@1F%
E01c-;o&W#<

literal 0
HcmV?d00001

diff --git a/examples/mliap/jax/write_unified.py b/examples/mliap/jax/write_unified.py
index 55f46a0af4..af2627dfef 100644
--- a/examples/mliap/jax/write_unified.py
+++ b/examples/mliap/jax/write_unified.py
@@ -6,6 +6,7 @@ import pickle
 import numpy as np
 
 from lammps.mliap.mliap_unified_abc import MLIAPUnified
+#from deploy_script import MyModel
 
 class MLIAPInterface(MLIAPUnified):
     """

From d66504be8159801f8efa1415344a5208d249ae41 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Wed, 24 May 2023 11:39:05 -0600
Subject: [PATCH 004/247] Properly decorate energy/force compute

---
 examples/mliap/jax/in.run               |  2 +-
 examples/mliap/jax/mliap_unified_jax.py | 29 ++++++++++++++++++++-----
 2 files changed, 25 insertions(+), 6 deletions(-)

diff --git a/examples/mliap/jax/in.run b/examples/mliap/jax/in.run
index 354dfd769f..0685d58f08 100644
--- a/examples/mliap/jax/in.run
+++ b/examples/mliap/jax/in.run
@@ -32,4 +32,4 @@ fix             1 all nve
 #dump 4 all custom 1 forces.xyz fx fy fz
 
 thermo          50
-run             250
\ No newline at end of file
+run             100
\ No newline at end of file
diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index a2447d1cdb..b986b1247e 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -1,5 +1,9 @@
 from lammps.mliap.mliap_unified_abc import MLIAPUnified
 import numpy as np
+import jax
+import jax.numpy as jnp
+from jax import jit
+from functools import partial
 
 
 class MLIAPUnifiedJAX(MLIAPUnified):
@@ -13,6 +17,7 @@ class MLIAPUnifiedJAX(MLIAPUnified):
         # pair_coeff * * 1 1
         self.epsilon = epsilon
         self.sigma = sigma
+        self.npair_max = 250000
 
     def compute_gradients(self, data):
         """Test compute_gradients."""
@@ -22,12 +27,26 @@ class MLIAPUnifiedJAX(MLIAPUnified):
 
     def compute_forces(self, data):
         """Test compute_forces."""
-        eij, fij = self.compute_pair_ef(data)
-        data.update_pair_energy(eij)
-        data.update_pair_forces(fij)
+        rij  = data.rij
 
-    def compute_pair_ef(self, data):
-        rij = data.rij
+        # TODO: Take max npairs from the LAMMPS Cython side.
+        if (data.npairs > self.npair_max):
+            self.npair_max = data.npairs
+
+        npad = self.npair_max - data.npairs
+        # TODO: Take pre-padded rij from the LAMMPS Cython side.
+        #       This might account for ~2-3x slowdown compared to original LJ.
+        rij = np.pad(rij, ((0,npad), (0,0)), 'constant')
+
+        eij, fij = self.compute_pair_ef(rij)
+
+        data.update_pair_energy(np.array(np.double(eij)))
+        data.update_pair_forces(np.array(np.double(fij)))
+
+    #@jax.jit # <-- This will error! See https://github.com/google/jax/issues/1251
+    # @partial takes a function (e.g. jax.jit) as an arg.
+    @partial(jax.jit, static_argnums=(0,))
+    def compute_pair_ef(self, rij):
 
         r2inv = 1.0 / np.sum(rij ** 2, axis=1)
         r6inv = r2inv * r2inv * r2inv

From b2e5f93d490652d35dd67da8a1796b4912d7352a Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Wed, 24 May 2023 13:08:10 -0600
Subject: [PATCH 005/247] Use jax functions

---
 examples/mliap/jax/mliap_unified_jax.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index b986b1247e..4625fbf7f7 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -17,6 +17,7 @@ class MLIAPUnifiedJAX(MLIAPUnified):
         # pair_coeff * * 1 1
         self.epsilon = epsilon
         self.sigma = sigma
+        # TODO: Take this from the LAMMPS Cython side.
         self.npair_max = 250000
 
     def compute_gradients(self, data):
@@ -48,7 +49,7 @@ class MLIAPUnifiedJAX(MLIAPUnified):
     @partial(jax.jit, static_argnums=(0,))
     def compute_pair_ef(self, rij):
 
-        r2inv = 1.0 / np.sum(rij ** 2, axis=1)
+        r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
         r6inv = r2inv * r2inv * r2inv
 
         lj1 = 4.0 * self.epsilon * self.sigma**12
@@ -56,5 +57,5 @@ class MLIAPUnifiedJAX(MLIAPUnified):
 
         eij = r6inv * (lj1 * r6inv - lj2)
         fij = r6inv * (3.0 * lj2 - 6.0 * lj2 * r6inv) * r2inv
-        fij = fij[:, np.newaxis] * rij
-        return eij, fij
\ No newline at end of file
+        fij = fij[:, jnp.newaxis] * rij
+        return eij, fij

From 29ba0e3f184337ed74b342d00521ee6835c1fd68 Mon Sep 17 00:00:00 2001
From: Linux-cpp-lisp <1473644+Linux-cpp-lisp@users.noreply.github.com>
Date: Wed, 24 May 2023 18:15:56 -0700
Subject: [PATCH 006/247] Update MLIAP JAX example to use jax.grad

---
 examples/mliap/jax/mliap_unified_jax.py | 42 ++++++++++++++-----------
 1 file changed, 23 insertions(+), 19 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index 4625fbf7f7..d4e75ee5c0 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -5,10 +5,30 @@ import jax.numpy as jnp
 from jax import jit
 from functools import partial
 
+#               /- ensure epsilon and sigma are treated as compile-time constants
+@partial(jit, static_argnums=(0, 1))
+def lj_potential(epsilon: float, sigma: float, rij):
+    # a pure function we can differentiate:
+    def _tot_e(rij):
+        r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
+        r6inv = r2inv * r2inv * r2inv
+
+        lj1 = 4.0 * epsilon * sigma**12
+        lj2 = 4.0 * epsilon * sigma**6
+
+        eij = r6inv * (lj1 * r6inv - lj2)
+        return jnp.sum(eij)
+    #                   /-  construct a function computing _tot_e and its derivative
+    tot_e, fij = jax.value_and_grad(_tot_e)(rij)
+    return tot_e, fij
+
 
 class MLIAPUnifiedJAX(MLIAPUnified):
     """Test implementation for MLIAPUnified."""
 
+    epsilon: float
+    sigma: float
+
     def __init__(self, element_types, epsilon=1.0, sigma=1.0, rcutfac=1.25):
         # ARGS: interface, element_types, ndescriptors, nparams, rcutfac
         super().__init__(None, element_types, 1, 3, rcutfac)
@@ -39,23 +59,7 @@ class MLIAPUnifiedJAX(MLIAPUnified):
         #       This might account for ~2-3x slowdown compared to original LJ.
         rij = np.pad(rij, ((0,npad), (0,0)), 'constant')
 
-        eij, fij = self.compute_pair_ef(rij)
+        e_tot, fij = lj_potential(rij)
 
-        data.update_pair_energy(np.array(np.double(eij)))
-        data.update_pair_forces(np.array(np.double(fij)))
-
-    #@jax.jit # <-- This will error! See https://github.com/google/jax/issues/1251
-    # @partial takes a function (e.g. jax.jit) as an arg.
-    @partial(jax.jit, static_argnums=(0,))
-    def compute_pair_ef(self, rij):
-
-        r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
-        r6inv = r2inv * r2inv * r2inv
-
-        lj1 = 4.0 * self.epsilon * self.sigma**12
-        lj2 = 4.0 * self.epsilon * self.sigma**6
-
-        eij = r6inv * (lj1 * r6inv - lj2)
-        fij = r6inv * (3.0 * lj2 - 6.0 * lj2 * r6inv) * r2inv
-        fij = fij[:, jnp.newaxis] * rij
-        return eij, fij
+        data.energy = e_tot.item()
+        data.update_pair_forces(np.array(fij, dtype=np.float64))

From 35a55068d7d1d2cd9448f36a4130fe4c88301989 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 25 May 2023 01:35:08 -0600
Subject: [PATCH 007/247] Add input padded rij from LAMMPS Cython side

---
 examples/mliap/jax/mliap_unified_jax.py | 26 ++++++++-----------------
 src/ML-IAP/mliap_unified_couple.pyx     | 11 +++++++++++
 2 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index d4e75ee5c0..ee09392ee8 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -5,10 +5,9 @@ import jax.numpy as jnp
 from jax import jit
 from functools import partial
 
-#               /- ensure epsilon and sigma are treated as compile-time constants
-@partial(jit, static_argnums=(0, 1))
-def lj_potential(epsilon: float, sigma: float, rij):
-    # a pure function we can differentiate:
+@jax.jit
+def lj_potential(epsilon, sigma, rij):
+    # A pure function we can differentiate:
     def _tot_e(rij):
         r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
         r6inv = r2inv * r2inv * r2inv
@@ -17,8 +16,8 @@ def lj_potential(epsilon: float, sigma: float, rij):
         lj2 = 4.0 * epsilon * sigma**6
 
         eij = r6inv * (lj1 * r6inv - lj2)
-        return jnp.sum(eij)
-    #                   /-  construct a function computing _tot_e and its derivative
+        return 0.5 * jnp.sum(eij)
+    # Construct a function computing _tot_e and its derivative
     tot_e, fij = jax.value_and_grad(_tot_e)(rij)
     return tot_e, fij
 
@@ -37,8 +36,6 @@ class MLIAPUnifiedJAX(MLIAPUnified):
         # pair_coeff * * 1 1
         self.epsilon = epsilon
         self.sigma = sigma
-        # TODO: Take this from the LAMMPS Cython side.
-        self.npair_max = 250000
 
     def compute_gradients(self, data):
         """Test compute_gradients."""
@@ -48,18 +45,11 @@ class MLIAPUnifiedJAX(MLIAPUnified):
 
     def compute_forces(self, data):
         """Test compute_forces."""
-        rij  = data.rij
 
-        # TODO: Take max npairs from the LAMMPS Cython side.
-        if (data.npairs > self.npair_max):
-            self.npair_max = data.npairs
+        # NOTE: Use data.rij_max with JAX.
+        rij = data.rij_max
 
-        npad = self.npair_max - data.npairs
-        # TODO: Take pre-padded rij from the LAMMPS Cython side.
-        #       This might account for ~2-3x slowdown compared to original LJ.
-        rij = np.pad(rij, ((0,npad), (0,0)), 'constant')
-
-        e_tot, fij = lj_potential(rij)
+        e_tot, fij = lj_potential(self.epsilon, self.sigma, rij)
 
         data.energy = e_tot.item()
         data.update_pair_forces(np.array(fij, dtype=np.float64))
diff --git a/src/ML-IAP/mliap_unified_couple.pyx b/src/ML-IAP/mliap_unified_couple.pyx
index 3fde99a25e..25852a1c5f 100644
--- a/src/ML-IAP/mliap_unified_couple.pyx
+++ b/src/ML-IAP/mliap_unified_couple.pyx
@@ -281,6 +281,16 @@ cdef class MLIAPDataPy:
             return None
         return np.asarray(<double[:self.npairs, :3]> &self.data.rij[0][0])
 
+    @property
+    def rij_max(self):
+        if self.data.rij is NULL:
+            return None
+        return np.asarray(<double[:self.nneigh_max, :3]> &self.data.rij[0][0])
+
+    @property
+    def nneigh_max(self):
+        return self.data.nneigh_max
+
     @write_only_property
     def graddesc(self, value):
         if self.data.graddesc is NULL:
@@ -357,6 +367,7 @@ cdef public object mliap_unified_connect(char *fname, MLIAPDummyModel * model,
     unified_int.descriptor = descriptor
 
     unified.interface = unified_int
+    #print(unified_int)
 
     if unified.ndescriptors is None:
         raise ValueError("no descriptors set")

From 1fd34ffac602723d8279cad1274bc15554e5a8dc Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 25 May 2023 14:49:38 -0600
Subject: [PATCH 008/247] Update

---
 examples/mliap/jax/in.run | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/mliap/jax/in.run b/examples/mliap/jax/in.run
index 0685d58f08..354dfd769f 100644
--- a/examples/mliap/jax/in.run
+++ b/examples/mliap/jax/in.run
@@ -32,4 +32,4 @@ fix             1 all nve
 #dump 4 all custom 1 forces.xyz fx fy fz
 
 thermo          50
-run             100
\ No newline at end of file
+run             250
\ No newline at end of file

From 3012426bd51261f04f5a87188dbb8fa80196ca16 Mon Sep 17 00:00:00 2001
From: Linux-cpp-lisp <1473644+Linux-cpp-lisp@users.noreply.github.com>
Date: Thu, 25 May 2023 17:49:02 -0400
Subject: [PATCH 009/247] send eij to LAMMPS

---
 examples/mliap/jax/mliap_unified_jax.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index ee09392ee8..96f9a067cc 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -15,11 +15,11 @@ def lj_potential(epsilon, sigma, rij):
         lj1 = 4.0 * epsilon * sigma**12
         lj2 = 4.0 * epsilon * sigma**6
 
-        eij = r6inv * (lj1 * r6inv - lj2)
-        return 0.5 * jnp.sum(eij)
+        eij = 0.5 * r6inv * (lj1 * r6inv - lj2)
+        return jnp.sum(eij), eij
     # Construct a function computing _tot_e and its derivative
-    tot_e, fij = jax.value_and_grad(_tot_e)(rij)
-    return tot_e, fij
+    (_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij)
+    return eij, fij
 
 
 class MLIAPUnifiedJAX(MLIAPUnified):
@@ -49,7 +49,7 @@ class MLIAPUnifiedJAX(MLIAPUnified):
         # NOTE: Use data.rij_max with JAX.
         rij = data.rij_max
 
-        e_tot, fij = lj_potential(self.epsilon, self.sigma, rij)
+        eij, fij = lj_potential(self.epsilon, self.sigma, rij)
 
-        data.energy = e_tot.item()
+        data.update_pair_energy(np.array(eij, dtype=np.float64))
         data.update_pair_forces(np.array(fij, dtype=np.float64))

From 4174116014ef72d232511adaf4e9163d5fc94b58 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 25 May 2023 16:02:45 -0600
Subject: [PATCH 010/247] Fix 1/2 factor in energy

---
 examples/mliap/jax/mliap_unified_jax.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index 96f9a067cc..42134c19d2 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -15,8 +15,8 @@ def lj_potential(epsilon, sigma, rij):
         lj1 = 4.0 * epsilon * sigma**12
         lj2 = 4.0 * epsilon * sigma**6
 
-        eij = 0.5 * r6inv * (lj1 * r6inv - lj2)
-        return jnp.sum(eij), eij
+        eij = r6inv * (lj1 * r6inv - lj2)
+        return 0.5 * jnp.sum(eij), eij
     # Construct a function computing _tot_e and its derivative
     (_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij)
     return eij, fij

From ff7bae17394d8ed47fb533e983d406ff28384d59 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 25 May 2023 18:43:18 -0600
Subject: [PATCH 011/247] Add Kokkos getters

---
 src/KOKKOS/mliap_unified_couple_kokkos.pyx | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/src/KOKKOS/mliap_unified_couple_kokkos.pyx b/src/KOKKOS/mliap_unified_couple_kokkos.pyx
index 5e274d7f36..bd94b79eb4 100644
--- a/src/KOKKOS/mliap_unified_couple_kokkos.pyx
+++ b/src/KOKKOS/mliap_unified_couple_kokkos.pyx
@@ -346,6 +346,16 @@ cdef class MLIAPDataPy:
             return None
         return create_array(self.data.dev, self.data.rij, [self.npairs,3],False)
 
+    @property
+    def rij_max(self):
+        if self.data.rij is NULL:
+            return None
+        return create_array(self.data.dev, self.data.rij, [self.nneigh_max,3], False)
+
+    @property
+    def nneigh_max(self):
+        return self.data.nneigh_max
+
     @write_only_property
     def graddesc(self, value):
         if self.data.graddesc is NULL:

From b7146c900ffd09adfc7513691674a46de82cf83f Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 25 May 2023 18:58:56 -0600
Subject: [PATCH 012/247] Add instructions

---
 examples/mliap/jax/README.md | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
index 320d87e465..c56c9e6d93 100644
--- a/examples/mliap/jax/README.md
+++ b/examples/mliap/jax/README.md
@@ -27,6 +27,33 @@ Install LAMMPS:
     make -j4
     make install-python
 
+### Kokkos install
+
+Make sure you install cupy properly!
+
+    python -m pip cupy
+
+Install LAMMPS. Take care to change `Kokkos_ARCH_*` flag:
+
+    cmake ../cmake -DLAMMPS_EXCEPTIONS=yes \
+                  -DBUILD_SHARED_LIBS=yes \
+                  -DPKG_PYTHON=yes \
+                  -DPKG_ML-SNAP=yes \
+                  -DPKG_ML-IAP=yes \
+                  -DMLIAP_ENABLE_PYTHON=yes \
+                  -DPKG_KOKKOS=yes \
+                  -DKokkos_ARCH_TURING75=yes \
+                  -DKokkos_ENABLE_CUDA=yes \
+                  -DKokkos_ENABLE_OPENMP=yes \
+                  -DCMAKE_CXX_COMPILER=${HOME}/lammps/lib/kokkos/bin/nvcc_wrapper \
+                  -DPYTHON_EXECUTABLE:FILEPATH=`which python`
+    make -j
+    make install-python
+
+Run example:
+
+    mpirun -np 1 lmp -k on g 1 -sf kk -pk kokkos newton on -in in.run
+
 ### Wrapping JAX code
 
 Take inspiration from the `FitSNAP` ML-IAP wrapper: https://github.com/rohskopf/FitSNAP/blob/mliap-unified/fitsnap3lib/tools/write_unified.py

From 6eb586e66fb9811d89083d072a0325aba2416e15 Mon Sep 17 00:00:00 2001
From: Linux-cpp-lisp <1473644+Linux-cpp-lisp@users.noreply.github.com>
Date: Thu, 25 May 2023 21:03:32 -0400
Subject: [PATCH 013/247] update_atom_energy initial

---
 src/KOKKOS/mliap_unified_kokkos.cpp | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/src/KOKKOS/mliap_unified_kokkos.cpp b/src/KOKKOS/mliap_unified_kokkos.cpp
index 1fdf039473..deb9cbc346 100644
--- a/src/KOKKOS/mliap_unified_kokkos.cpp
+++ b/src/KOKKOS/mliap_unified_kokkos.cpp
@@ -371,6 +371,25 @@ void LAMMPS_NS::update_pair_forces(MLIAPDataKokkosDevice *data, double *fij)
   }
 }
 
+/* ----------------------------------------------------------------------
+   set energy for i indexed atoms
+   ---------------------------------------------------------------------- */
+
+void LAMMPS_NS::update_atom_energy(MLIAPDataKokkosDevice *data, double *ei)
+{
+  auto d_eatoms = data->eatoms;
+  const auto nlistatoms = data->nlistatoms;
+
+  Kokkos::parallel_reduce(nlistatoms, KOKKOS_LAMBDA(int i, double &local_sum){
+    double e = ei[i];
+    // must not count any contribution where i is not a local atom
+    if (i < nlistatoms) {
+      d_eatoms[i] = e;
+      local_sum += e;
+    }
+  },*data->energy);
+}
+
 namespace LAMMPS_NS {
 template class MLIAPDummyModelKokkos<LMPDeviceType>;
 template class MLIAPDummyDescriptorKokkos<LMPDeviceType>;

From 49b2c299a7ba44e95d958e1ed94005041373b811 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 26 May 2023 10:48:58 -0600
Subject: [PATCH 014/247] Add Kokkos example

---
 examples/mliap/jax/README.md                  | 20 ++++--
 examples/mliap/jax/in.run                     |  6 +-
 .../mliap/jax/mliap_unified_jax_kokkos.py     | 62 +++++++++++++++++++
 3 files changed, 81 insertions(+), 7 deletions(-)
 create mode 100644 examples/mliap/jax/mliap_unified_jax_kokkos.py

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
index c56c9e6d93..3a5fe0105c 100644
--- a/examples/mliap/jax/README.md
+++ b/examples/mliap/jax/README.md
@@ -54,11 +54,9 @@ Run example:
 
     mpirun -np 1 lmp -k on g 1 -sf kk -pk kokkos newton on -in in.run
 
-### Wrapping JAX code
+### Deploying JAX models on CPU
 
-Take inspiration from the `FitSNAP` ML-IAP wrapper: https://github.com/rohskopf/FitSNAP/blob/mliap-unified/fitsnap3lib/tools/write_unified.py
-
-First define JAX model in `deploy_script.py`, which will wrap model with `write_unified`.
+Use `deploy_script.py`, which will wrap model with `write_unified_jax`.
 
     python deploy_script.py
 
@@ -66,4 +64,16 @@ This creates `.pkl` file to be loaded by LAMMPS ML-IAP Unified.
 
 Run LAMMPS with the model:
 
-    mpirun -np P lmp -in in.run
\ No newline at end of file
+    mpirun -np P lmp -in in.run
+
+### Deploying JAX models in Kokkos
+
+Use `deploy_script_kokkos.py`, which will wrap model with `write_unified_jax_kokkos`.
+
+    python deploy_script_kokkos.py
+
+This creates `.pkl` file to be loaded by LAMMPS ML-IAP Unified.
+
+Run LAMMPS with the model:
+
+    mpirun -np 1 lmp -k on g 1 -sf kk -pk kokkos newton on -in in.run
\ No newline at end of file
diff --git a/examples/mliap/jax/in.run b/examples/mliap/jax/in.run
index 354dfd769f..d0560e6620 100644
--- a/examples/mliap/jax/in.run
+++ b/examples/mliap/jax/in.run
@@ -31,5 +31,7 @@ fix             1 all nve
 
 #dump 4 all custom 1 forces.xyz fx fy fz
 
-thermo          50
-run             250
\ No newline at end of file
+dump 1 all xyz 10 dump.xyz
+
+thermo          1
+run             250
diff --git a/examples/mliap/jax/mliap_unified_jax_kokkos.py b/examples/mliap/jax/mliap_unified_jax_kokkos.py
new file mode 100644
index 0000000000..5006936884
--- /dev/null
+++ b/examples/mliap/jax/mliap_unified_jax_kokkos.py
@@ -0,0 +1,62 @@
+from lammps.mliap.mliap_unified_abc import MLIAPUnified
+import numpy as np
+import jax
+import jax.dlpack
+import jax.numpy as jnp
+from jax import jit
+from functools import partial
+import cupy
+
+@jax.jit
+def lj_potential(epsilon, sigma, rij):
+    # A pure function we can differentiate:
+    def _tot_e(rij):
+        r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
+        r6inv = r2inv * r2inv * r2inv
+
+        lj1 = 4.0 * epsilon * sigma**12
+        lj2 = 4.0 * epsilon * sigma**6
+
+        eij = r6inv * (lj1 * r6inv - lj2)
+        return 0.5 * jnp.sum(eij), eij
+    # Construct a function computing _tot_e and its derivative
+    (_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij)
+    return eij, fij
+
+
+class MLIAPUnifiedJAXKokkos(MLIAPUnified):
+    """JAX wrapper for MLIAPUnified."""
+
+    epsilon: float
+    sigma: float
+
+    def __init__(self, element_types, epsilon=1.0, sigma=1.0, rcutfac=1.25):
+        # ARGS: interface, element_types, ndescriptors, nparams, rcutfac
+        super().__init__(None, element_types, 1, 3, rcutfac)
+        # Mimicking the LJ pair-style:
+        # pair_style lj/cut 2.5
+        # pair_coeff * * 1 1
+        self.epsilon = epsilon
+        self.sigma = sigma
+
+    def compute_gradients(self, data):
+        """Test compute_gradients."""
+
+    def compute_descriptors(self, data):
+        """Test compute_descriptors."""
+
+    def compute_forces(self, data):
+        """Test compute_forces."""
+
+        # NOTE: Use data.rij_max with JAX.
+        #       dlpack requires cudnn:
+        rij = jax.dlpack.from_dlpack(data.rij_max.toDlpack())
+        eij, fij = lj_potential(self.epsilon, self.sigma, rij)
+
+        # Convert back to cupy.
+        eij = cupy.from_dlpack(jax.dlpack.to_dlpack(eij)).astype(np.float64)
+        fij = cupy.from_dlpack(jax.dlpack.to_dlpack(fij)).astype(np.float64)
+
+        # Send to LAMMPS.
+        data.update_pair_energy(eij)
+        data.update_pair_forces(fij)

From 87850f31cafb5c991a4a2520ac2c581f37586b97 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 26 May 2023 11:18:37 -0600
Subject: [PATCH 015/247] Add Kokkos instructions

---
 examples/mliap/jax/README.md | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
index 3a5fe0105c..ccaa234034 100644
--- a/examples/mliap/jax/README.md
+++ b/examples/mliap/jax/README.md
@@ -29,9 +29,17 @@ Install LAMMPS:
 
 ### Kokkos install
 
-Make sure you install cupy properly!
+Use same Python dependencies as above, with some extra changes:
 
-    python -m pip cupy
+1. Make sure you install cupy properly! E.g. 
+
+    python -m pip install cupy-cuda12x
+
+2. Install JAX for GPU/CUDA:
+
+    python -m pip install --trusted-host storage.googleapis.com --upgrade "jax[cuda12_local]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
+
+3. Install cudNN: https://developer.nvidia.com/cudnn
 
 Install LAMMPS. Take care to change `Kokkos_ARCH_*` flag:
 

From 2e68930f2a1873826055223db7a6173be0e73b1f Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 26 May 2023 11:21:13 -0600
Subject: [PATCH 016/247] Format readme

---
 examples/mliap/jax/README.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/mliap/jax/README.md b/examples/mliap/jax/README.md
index ccaa234034..5cc0c49f16 100644
--- a/examples/mliap/jax/README.md
+++ b/examples/mliap/jax/README.md
@@ -33,11 +33,11 @@ Use same Python dependencies as above, with some extra changes:
 
 1. Make sure you install cupy properly! E.g. 
 
-    python -m pip install cupy-cuda12x
+        python -m pip install cupy-cuda12x
 
 2. Install JAX for GPU/CUDA:
 
-    python -m pip install --trusted-host storage.googleapis.com --upgrade "jax[cuda12_local]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
+        python -m pip install --trusted-host storage.googleapis.com --upgrade "jax[cuda12_local]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
 
 3. Install cudNN: https://developer.nvidia.com/cudnn
 

From b5a1c6d47f54ddb6bd2d646a8e51fe4a933fcc2c Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 26 May 2023 11:25:29 -0600
Subject: [PATCH 017/247] Declare update per atom function

---
 src/KOKKOS/mliap_unified_kokkos.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/mliap_unified_kokkos.h b/src/KOKKOS/mliap_unified_kokkos.h
index aad25891b0..1af7715dad 100644
--- a/src/KOKKOS/mliap_unified_kokkos.h
+++ b/src/KOKKOS/mliap_unified_kokkos.h
@@ -60,6 +60,7 @@ template <class DeviceType>
 MLIAPBuildUnifiedKokkos_t<DeviceType> build_unified(char *, MLIAPDataKokkos<DeviceType> *, LAMMPS *, char * = NULL);
 void update_pair_energy(MLIAPDataKokkosDevice *, double *);
 void update_pair_forces(MLIAPDataKokkosDevice *, double *);
+void update_atom_energy(MLIAPDataKokkosDevice *, double *);
 
 }    // namespace LAMMPS_NS
 

From 16751b06b3c5c8949e164e709816f410d8d2b798 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Fri, 26 May 2023 12:52:51 -0600
Subject: [PATCH 018/247] Add os env vars to allow more MPI procs

---
 examples/mliap/jax/mliap_unified_jax.py        | 10 ++++++++--
 examples/mliap/jax/mliap_unified_jax_kokkos.py |  7 +++++++
 2 files changed, 15 insertions(+), 2 deletions(-)

diff --git a/examples/mliap/jax/mliap_unified_jax.py b/examples/mliap/jax/mliap_unified_jax.py
index 42134c19d2..69cbee6221 100644
--- a/examples/mliap/jax/mliap_unified_jax.py
+++ b/examples/mliap/jax/mliap_unified_jax.py
@@ -4,11 +4,17 @@ import jax
 import jax.numpy as jnp
 from jax import jit
 from functools import partial
+import os
+
+# Required else get `jaxlib.xla_extension.XlaRuntimeError: RESOURCE_EXHAUSTED: Out of memory`
+os.environ["XLA_PYTHON_CLIENT_PREALLOCATE"]="false"
+os.environ["XLA_PYTHON_CLIENT_MEM_FRACTION"]=".XX"
+os.environ["XLA_PYTHON_CLIENT_ALLOCATOR"]="platform"
 
 @jax.jit
 def lj_potential(epsilon, sigma, rij):
-    # A pure function we can differentiate:
     def _tot_e(rij):
+        """A differentiable fn for total energy."""
         r2inv = 1.0 / jnp.sum(rij ** 2, axis=1)
         r6inv = r2inv * r2inv * r2inv
 
@@ -17,7 +23,7 @@ def lj_potential(epsilon, sigma, rij):
 
         eij = r6inv * (lj1 * r6inv - lj2)
         return 0.5 * jnp.sum(eij), eij
-    # Construct a function computing _tot_e and its derivative
+    # Compute _tot_e and its derivative.
     (_, eij), fij = jax.value_and_grad(_tot_e, has_aux=True)(rij)
     return eij, fij
 
diff --git a/examples/mliap/jax/mliap_unified_jax_kokkos.py b/examples/mliap/jax/mliap_unified_jax_kokkos.py
index 5006936884..fd7f106f47 100644
--- a/examples/mliap/jax/mliap_unified_jax_kokkos.py
+++ b/examples/mliap/jax/mliap_unified_jax_kokkos.py
@@ -6,6 +6,13 @@ import jax.numpy as jnp
 from jax import jit
 from functools import partial
 import cupy
+import os
+
+# Required else get `jaxlib.xla_extension.XlaRuntimeError: RESOURCE_EXHAUSTED: Out of memory`
+# Does not fix GPU problem with larger num. atoms.
+#os.environ["XLA_PYTHON_CLIENT_PREALLOCATE"]="false"
+#os.environ["XLA_PYTHON_CLIENT_MEM_FRACTION"]=".XX"
+#os.environ["XLA_PYTHON_CLIENT_ALLOCATOR"]="platform"
 
 @jax.jit
 def lj_potential(epsilon, sigma, rij):

From f3ff8dac6626add46564385dcc39c622cc09546b Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Wed, 7 Jun 2023 16:23:06 -0600
Subject: [PATCH 019/247] clean up documentation for BPM bond styles

---
 doc/src/bond_bpm_rotational.rst | 45 +++++++++++++++++----------------
 doc/src/bond_bpm_spring.rst     | 37 ++++++++++++++-------------
 2 files changed, 42 insertions(+), 40 deletions(-)

diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index ca12d86ccc..cfacfde2cd 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_style bpm/rotational keyword value attribute1 attribute2 ...
 
-* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break/no*
+* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break*
 
   .. parsed-literal::
 
@@ -80,32 +80,32 @@ respectively.  Details on the calculations of shear displacements and
 angular displacements can be found in :ref:`(Wang) <Wang2009>` and
 :ref:`(Wang and Mora) <Wang2009b>`.
 
-Bonds will break under sufficient stress. A breaking criteria is calculated
+Bonds will break under sufficient stress. A breaking criterion is calculated
 
 .. math::
 
-   B = \mathrm{max}\{0, \frac{f_r}{f_{r,c}} + \frac{|f_s|}{f_{s,c}} +
-       \frac{|\tau_b|}{\tau_{b,c}} + \frac{|\tau_t|}{\tau_{t,c}} \}
+   B = \mathrm{max}\left\{0, \frac{f_r}{f_{r,c}} + \frac{|f_s|}{f_{s,c}} +
+       \frac{|\tau_b|}{\tau_{b,c}} + \frac{|\tau_t|}{\tau_{t,c}} \right\}
 
 where :math:`|f_s|` is the magnitude of the shear force and
 :math:`|\tau_b|` and :math:`|\tau_t|` are the magnitudes of the
-bending and twisting forces, respectively. The corresponding variables
+bending and twisting torques, respectively. The corresponding variables
 :math:`f_{r,c}` :math:`f_{s,c}`, :math:`\tau_{b,c}`, and
 :math:`\tau_{t,c}` are critical limits to each force or torque.  If
 :math:`B` is ever equal to or exceeds one, the bond will break.  This
-is done by setting by setting its type to 0 such that forces and
+is done by setting the bond type to 0 such that forces and
 torques are no longer computed.
 
 After computing the base magnitudes of the forces and torques, they
 can be optionally multiplied by an extra factor :math:`w` to smoothly
 interpolate forces and torques to zero as the bond breaks. This term
-is calculated as :math:`w = (1.0 - B^4)`. This smoothing factor can be
-added or removed using the *smooth* keyword.
+is calculated as :math:`w = (1.0 - B^4)`. This smoothing factor can be added
+or removed by setting the *smooth* keyword to *yes* or *no*, respectively.
 
 Finally, additional damping forces and torques are applied to the two
 particles. A force is applied proportional to the difference in the
 normal velocity of particles using a similar construction as
-dissipative particle dynamics (:ref:`(Groot) <Groot3>`):
+dissipative particle dynamics :ref:`(Groot) <Groot3>`:
 
 .. math::
 
@@ -115,8 +115,8 @@ where :math:`\gamma_n` is the damping strength, :math:`\hat{r}` is the
 radial normal vector, and :math:`\vec{v}` is the velocity difference
 between the two particles. Similarly, tangential forces are applied to
 each atom proportional to the relative differences in sliding
-velocities with a constant prefactor :math:`\gamma_s` (:ref:`(Wang et
-al.) <Wang20152>`) along with their associated torques. The rolling and
+velocities with a constant prefactor :math:`\gamma_s` :ref:`(Wang et
+al.) <Wang20152>` along with their associated torques. The rolling and
 twisting components of the relative angular velocities of the two
 atoms are also damped by applying torques with prefactors of
 :math:`\gamma_r` and :math:`\gamma_t`, respectively.
@@ -139,21 +139,23 @@ or :doc:`read_restart <read_restart>` commands:
 * :math:`\gamma_r`      (force*distance/velocity units)
 * :math:`\gamma_t`      (force*distance/velocity units)
 
-However, the *normalize* option will normalize the radial and shear forces
-by :math:`r_0` such that :math:`k_r` and :math:`k_s` are unit less.
+If the *normalize* keyword is set to *yes*, the radial and shear forces
+will be normalized by :math:`r_0` such that :math:`k_r` and :math:`k_s`
+must be given in force units.
 
 By default, pair forces are not calculated between bonded particles.
-Pair forces can alternatively be overlaid on top of bond forces using
-the *overlay/pair* option. These settings require specific
+Pair forces can alternatively be overlaid on top of bond forces by setting
+the *overlay/pair* keyword to *yes*. These settings require specific
 :doc:`special_bonds <special_bonds>` settings described in the
-restrictions.  Further details can be found in the `:doc: how to
-<Howto_BPM>` page on BPMs.
+restrictions.  Further details can be found in the :doc:`how to
+<Howto_bpm>` page on BPMs.
 
 .. versionadded:: 28Mar2023
 
-If the *break* option is used, then LAMMPS assumes bonds should not break
+If the *break* keyword is set to *no*, LAMMPS assumes bonds should not break
 during a simulation run. This will prevent some unnecessary calculation.
-However, if a bond does break, it will trigger an error.
+However, if a bond reaches a damage criterion greater than one,
+it will trigger an error.
 
 If the *store/local* keyword is used, an internal fix will track bonds that
 break during the simulation. Whenever a bond breaks, data is processed
@@ -239,9 +241,8 @@ requires setting
 
    special_bonds lj 0 1 1 coul 1 1 1
 
-and :doc:`newton <newton>` must be set to bond off.  If the
-*overlay/pair* option is used, this bond style alternatively requires
-setting
+and :doc:`newton <newton>` must be set to bond off.  If the *overlay/pair*
+keyword is set to *yes*, this bond style alternatively requires setting
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst
index d89035dcad..2376b8e077 100644
--- a/doc/src/bond_bpm_spring.rst
+++ b/doc/src/bond_bpm_spring.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_style bpm/spring keyword value attribute1 attribute2 ...
 
-* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break/no*
+* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break*
 
   .. parsed-literal::
 
@@ -72,13 +72,13 @@ particles based on a model described by Clemmer and Robbins
 where :math:`k` is a stiffness, :math:`r` is the current distance
 and :math:`r_0` is the initial distance between the two particles, and
 :math:`w` is an optional smoothing factor discussed below. Bonds will
-break at a strain of :math:`\epsilon_c`.  This is done by setting by
-setting its type to 0 such that forces are no longer computed.
+break at a strain of :math:`\epsilon_c`.  This is done by setting
+the bond type to 0 such that forces are no longer computed.
 
 An additional damping force is applied to the bonded
 particles.  This forces is proportional to the difference in the
 normal velocity of particles using a similar construction as
-dissipative particle dynamics (:ref:`(Groot) <Groot4>`):
+dissipative particle dynamics :ref:`(Groot) <Groot4>`:
 
 .. math::
 
@@ -88,9 +88,10 @@ where :math:`\gamma` is the damping strength, :math:`\hat{r}` is the
 radial normal vector, and :math:`\vec{v}` is the velocity difference
 between the two particles.
 
-The smoothing factor :math:`w` can be added or removed using the
-*smooth* keyword. It is constructed such that forces smoothly go
-to zero, avoiding discontinuities, as bonds approach the critical strain
+The smoothing factor :math:`w` can be added or removed by setting the
+*smooth* keyword to *yes* or *no*, respectively. It is constructed such
+that forces smoothly go to zero, avoiding discontinuities, as bonds
+approach the critical strain
 
 .. math::
 
@@ -105,21 +106,22 @@ the data file or restart files read by the :doc:`read_data
 * :math:`\epsilon_c`    (unit less)
 * :math:`\gamma`        (force/velocity units)
 
-However, the *normalize* option will normalize the elastic bond force by
-:math:`r_0` such that :math:`k` is unit less.
+If the *normalize* keyword is set to *yes*, the elastic bond force will be
+normalized by :math:`r_0` such that :math:`k` must be given in force units.
 
 By default, pair forces are not calculated between bonded particles.
-Pair forces can alternatively be overlaid on top of bond forces using
-the *overlay/pair* option. These settings require specific
+Pair forces can alternatively be overlaid on top of bond forces by setting
+the *overlay/pair* keyword to *yes*. These settings require specific
 :doc:`special_bonds <special_bonds>` settings described in the
-restrictions.  Further details can be found in the `:doc: how to
-<Howto_BPM>` page on BPMs.
+restrictions.  Further details can be found in the :doc:`how to
+<Howto_bpm>` page on BPMs.
 
 .. versionadded:: 28Mar2023
 
-If the *break* option is used, then LAMMPS assumes bonds should not break
+If the *break* keyword is set to *no*, LAMMPS assumes bonds should not break
 during a simulation run. This will prevent some unnecessary calculation.
-However, if a bond does break, it will trigger an error.
+However, if a bond reaches a strain greater than :math:`\epsilon_c`,
+it will trigger an error.
 
 If the *store/local* keyword is used, an internal fix will track bonds that
 break during the simulation. Whenever a bond breaks, data is processed
@@ -196,9 +198,8 @@ requires setting
 
    special_bonds lj 0 1 1 coul 1 1 1
 
-and :doc:`newton <newton>` must be set to bond off.  If the
-*overlay/pair* option is used, this bond style alternatively requires
-setting
+and :doc:`newton <newton>` must be set to bond off.  If the *overlay/pair*
+keyword is set to *yes*, this bond style alternatively requires setting
 
 .. code-block:: LAMMPS
 

From 04a31c33e231bbe2a7151447fa46e4b6b39dc3f7 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Fri, 9 Jun 2023 09:57:23 -0600
Subject: [PATCH 020/247] Changing output of fforce in pair granular single()

---
 src/GRANULAR/pair_granular.cpp | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 0b6bd537e5..390a7581d7 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -767,10 +767,11 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   model->history = history;
 
   model->calculate_forces();
-  double *forces = model->forces;
 
   // apply forces & torques
-  fforce = MathExtra::len3(forces);
+  // Calculate normal component, normalized by r
+  fforce = MathExtra::dot3(model->forces, model->dx);
+  fforce *= model->rinv * model->rinv;
 
   // set single_extra quantities
   svector[0] = model->fs[0];

From e0cbcff1f9ab272b21c028ca8be1765be37e7178 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Fri, 9 Jun 2023 10:43:00 -0600
Subject: [PATCH 021/247] Simplying normal force calculation

---
 src/GRANULAR/pair_granular.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 390a7581d7..30f272791e 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -770,8 +770,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
 
   // apply forces & torques
   // Calculate normal component, normalized by r
-  fforce = MathExtra::dot3(model->forces, model->dx);
-  fforce *= model->rinv * model->rinv;
+  fforce = model->Fnormal * model->rinv;
 
   // set single_extra quantities
   svector[0] = model->fs[0];

From 233fb67eaa7b6e82ec22a74886288660267567a3 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 14 Jun 2023 00:28:24 -0500
Subject: [PATCH 022/247] Reverted the zero net induced charge constraint,
 updated the fix polarize doc page for q_scaled and q

---
 doc/src/fix_polarize.rst                   | 15 +++++++++++++-
 src/DIELECTRIC/fix_polarize_bem_gmres.cpp  | 24 ----------------------
 src/DIELECTRIC/fix_polarize_bem_icc.cpp    | 24 ----------------------
 src/DIELECTRIC/fix_polarize_functional.cpp | 13 +-----------
 4 files changed, 15 insertions(+), 61 deletions(-)

diff --git a/doc/src/fix_polarize.rst b/doc/src/fix_polarize.rst
index dd8a0c7d75..f35e34bc67 100644
--- a/doc/src/fix_polarize.rst
+++ b/doc/src/fix_polarize.rst
@@ -130,10 +130,23 @@ Fix *polarize/functional* employs the energy functional variation
 approach as described in :ref:`(Jadhao) <Jadhao>` to solve
 :math:`\sigma_b`.
 
+The induced charges computed by these fixes are stored in the *q_scaled* field,
+and can be accessed as in the following example:
+
+.. code-block:: LAMMPS
+
+  compute qs all property/atom q_scaled
+  dump 1 all custom 1000 all.txt id type q x y z c_qs
+
+Note that the *q* field is the regular atom charges, which do not change
+during the simulation. For interface particles, *q_scaled* is the sum
+of the real charge, divided by the local dielectric constant *epsilon*,
+and their induced charges. For non-interface particles, *q_scaled* is
+the real charge, divided by the local dielectric constant *epsilon*.
+
 More details on the implementation of these fixes and their recommended
 use are described in :ref:`(NguyenTD) <NguyenTD>`.
 
-
 Restart, fix_modify, output, run start/stop, minimize info
 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
index b11ac7e482..3945b76641 100644
--- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
@@ -445,31 +445,7 @@ void FixPolarizeBEMGMRES::compute_induced_charges()
 
   comm->forward_comm(this);
 
-  // compute the total induced charges of the interface particles
-  // for interface particles: set the charge to be the sum of unscaled (free) charges and induced charges
-
-  double tmp = 0;
-  for (int i = 0; i < nlocal; i++) {
-    if (!(mask[i] & groupbit)) continue;
-
-    double q_bound = q_scaled[i] - q[i];
-    tmp += q_bound;
-    q[i] = q_scaled[i];
-  }
-
   if (first) first = 0;
-
-  // ensure sum of all induced charges being zero
-
-  int ncount = group->count(igroup);
-  double sum = 0;
-  MPI_Allreduce(&tmp, &sum, 1, MPI_DOUBLE, MPI_SUM, world);
-  double qboundave = sum / (double) ncount;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (!(mask[i] & groupbit)) continue;
-    q[i] -= qboundave;
-  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
index 697d45f416..2b5664e4f5 100644
--- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
@@ -361,30 +361,6 @@ void FixPolarizeBEMICC::compute_induced_charges()
   }
 
   iterations = itr;
-
-  // compute the total induced charges of the interface particles
-  // for interface particles: set the charge to be the sum of unscaled (free) charges and induced charges
-
-  double tmp = 0;
-  for (int i = 0; i < nlocal; i++) {
-    if (!(mask[i] & groupbit)) continue;
-
-    double q_bound = q_scaled[i] - q[i];
-    tmp += q_bound;
-    q[i] = q_scaled[i];
-  }
-
-  // ensure sum of all induced charges being zero
-
-  int ncount = group->count(igroup);
-  double sum = 0;
-  MPI_Allreduce(&tmp, &sum, 1, MPI_DOUBLE, MPI_SUM, world);
-  double qboundave = sum / (double) ncount;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (!(mask[i] & groupbit)) continue;
-    q[i] -= qboundave;
-  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/fix_polarize_functional.cpp b/src/DIELECTRIC/fix_polarize_functional.cpp
index a0dc034818..ab039f9c48 100644
--- a/src/DIELECTRIC/fix_polarize_functional.cpp
+++ b/src/DIELECTRIC/fix_polarize_functional.cpp
@@ -386,18 +386,7 @@ void FixPolarizeFunctional::update_induced_charges()
   for (int i = 0; i < nlocal; i++) {
     if (induced_charge_idx[i] < 0) continue;
     int idx = induced_charge_idx[i];
-    q[i] = -induced_charges[idx] / (4 * MY_PI);
-    q_scaled[i] = q[i] / epsilon[i];
-    tmp += q_scaled[i];
-  }
-
-  double sum = 0;
-  MPI_Allreduce(&tmp, &sum, 1, MPI_DOUBLE, MPI_SUM, world);
-  double qboundave = sum/(double)num_induced_charges;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (induced_charge_idx[i] < 0) continue;
-    q_scaled[i] -=  qboundave;
+    q_scaled[i] = -induced_charges[idx] / (4 * MY_PI);
   }
 
   // revert to scaled charges to calculate forces

From 838be24af426e9769adde43ce7fdac1684b71bbe Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 19 Jun 2023 10:15:06 -0600
Subject: [PATCH 023/247] Fixing argument parsing increment

---
 src/BPM/bond_bpm.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index da189ccaf5..d965a19067 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -189,11 +189,11 @@ void BondBPM::settings(int narg, char **arg)
     } else if (strcmp(arg[iarg], "overlay/pair") == 0) {
       if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for overlay/pair");
       overlay_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
-      iarg++;
+      iarg += 2;
     } else if (strcmp(arg[iarg], "break") == 0) {
       if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for break");
       break_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
-      iarg++;
+      iarg += 2;
     } else {
       leftover_iarg.push_back(iarg);
       iarg++;

From af3d97102383772d3f96743d8afec8e93e54dfa4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 19 Jun 2023 15:28:27 -0400
Subject: [PATCH 024/247] allow longer argument strings to avoid failues with
 unit tests

---
 examples/COUPLE/simple/simple.f90 | 2 +-
 fortran/lammps.f90                | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90
index 3aafbee01b..d9505fff4d 100644
--- a/examples/COUPLE/simple/simple.f90
+++ b/examples/COUPLE/simple/simple.f90
@@ -30,7 +30,7 @@ PROGRAM f_driver
   REAL (kind=8), ALLOCATABLE :: x(:)
   REAL (kind=8), PARAMETER   :: epsilon=0.1
 
-  CHARACTER (len=64)   :: arg
+  CHARACTER (len=1024) :: arg
   CHARACTER (len=1024) :: line
 
   ! setup MPI and various communicators
diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index ba3997ac8e..28e40bca44 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -20,7 +20,7 @@
 !   University of Missouri, 2012-2020
 !
 ! Contributing authors:
-!  - Axel Kohlmeyer <akohlmey@gmail.com>, Temple University, 2020-2022
+!  - Axel Kohlmeyer <akohlmey@gmail.com>, Temple University, 2020-2023
 !  - Karl D. Hammond <hammondkd@missouri.edu>, University of Missouri, 2022
 !
 ! The Fortran module tries to follow the API of the C library interface

From 6791651b62b047da4d69889fc8343b47f6120f7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2023 09:41:55 -0400
Subject: [PATCH 025/247] add else branch to make coverity scan happy

---
 src/REPLICA/fix_pimd_langevin.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp
index 75280fd3d5..7ba502d2e6 100644
--- a/src/REPLICA/fix_pimd_langevin.cpp
+++ b/src/REPLICA/fix_pimd_langevin.cpp
@@ -906,7 +906,10 @@ void FixPIMDLangevin::langevin_init()
       Lan_c[i] = cos(_omega_np_dt_half);
       Lan_s[i] = sin(_omega_np_dt_half);
     }
+  } else {
+    error->universe_all(FLERR, "Unknown fmmode setting; only physical and normal are supported!");
   }
+
   if (tau > 0)
     gamma = 1.0 / tau;
   else

From fcc3c99e2bf402abf683e9d4518d5732f5917348 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2023 13:31:16 -0400
Subject: [PATCH 026/247] avoid segfaults if a dump is created and followed by
 run pre no

---
 src/MPIIO/dump_atom_mpiio.cpp   |  2 ++
 src/MPIIO/dump_custom_mpiio.cpp |  2 ++
 src/dump.cpp                    | 39 ++++++++++-----------------------
 src/dump_atom.cpp               |  9 ++++++--
 src/dump_custom.cpp             | 18 ++++++++-------
 src/dump_grid.cpp               |  2 ++
 src/dump_xyz.cpp                |  7 +++---
 7 files changed, 39 insertions(+), 40 deletions(-)

diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 4e0fd47a29..844d1a46e4 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -283,6 +283,8 @@ void DumpAtomMPIIO::init_style()
 
 void DumpAtomMPIIO::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*header_choice)(ndump);
 }
 
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 32e09675a8..80adefa325 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -309,6 +309,8 @@ void DumpCustomMPIIO::init_style()
 
 void DumpCustomMPIIO::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*header_choice)(ndump);
 }
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 372773bbb2..c1a246ada2 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1,4 +1,4 @@
-// clang-format off
+  // clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -41,14 +41,20 @@ Dump *Dump::dumpptr;
 #define BIG 1.0e20
 #define EPSILON 1.0e-6
 
-enum{ASCEND,DESCEND};
+enum { ASCEND, DESCEND };
 
 /* ---------------------------------------------------------------------- */
 
-Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
+Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) :
+    Pointers(lmp), multiname(nullptr), refresh(nullptr), skipvar(nullptr), format(nullptr),
+    format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr),
+    format_int_user(nullptr), format_bigint_user(nullptr), format_column_user(nullptr), fp(nullptr),
+    nameslist(nullptr), buf(nullptr), sbuf(nullptr), ids(nullptr), bufsort(nullptr),
+    idsort(nullptr), index(nullptr), proclist(nullptr), xpbc(nullptr), vpbc(nullptr),
+    imagepbc(nullptr), irregular(nullptr)
 {
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
+  MPI_Comm_rank(world, &me);
+  MPI_Comm_size(world, &nprocs);
 
   id = utils::strdup(arg[0]);
 
@@ -64,17 +70,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   first_flag = 0;
   flush_flag = 1;
 
-  format = nullptr;
-  format_default = nullptr;
-
-  format_line_user = nullptr;
-  format_float_user = nullptr;
-  format_int_user = nullptr;
-  format_bigint_user = nullptr;
-  format_column_user = nullptr;
-
   refreshflag = 0;
-  refresh = nullptr;
 
   clearstep = 0;
   sort_flag = 0;
@@ -92,25 +88,15 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   has_id = 1;
 
   skipflag = 0;
-  skipvar = nullptr;
 
   maxfiles = -1;
   numfiles = 0;
   fileidx = 0;
-  nameslist = nullptr;
 
   maxbuf = maxids = maxsort = maxproc = 0;
-  buf = bufsort = nullptr;
-  ids = idsort = nullptr;
-  index = proclist = nullptr;
-  irregular = nullptr;
-
   maxsbuf = 0;
-  sbuf = nullptr;
 
   maxpbc = -1;
-  xpbc = vpbc = nullptr;
-  imagepbc = nullptr;
 
   // parse filename for special syntax
   // if contains '%', write one file per proc and replace % with proc-ID
@@ -120,18 +106,17 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   //   else if ends in .gz or other known extensions -> compressed text file
   //   else ASCII text file
 
-  fp = nullptr;
   singlefile_opened = 0;
   compressed = 0;
   binary = 0;
   multifile = 0;
+  size_one = 0;
 
   multiproc = 0;
   nclusterprocs = nprocs;
   filewriter = 0;
   if (me == 0) filewriter = 1;
   fileproc = 0;
-  multiname = nullptr;
 
   char *ptr;
   if ((ptr = strchr(filename,'%'))) {
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 1d3862ab26..656eef8c9d 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -29,8 +28,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
+DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) :
+  Dump(lmp, narg, arg), header_choice(nullptr), pack_choice(nullptr)
 {
+  // clang-format off
   if (narg != 5) error->all(FLERR,"Illegal dump atom command");
 
   scale_flag = 1;
@@ -146,6 +147,8 @@ int DumpAtom::modify_param(int narg, char **arg)
 
 void DumpAtom::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
@@ -154,6 +157,8 @@ void DumpAtom::write_header(bigint ndump)
 
 void DumpAtom::pack(tagint *ids)
 {
+  if (!pack_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*pack_choice)(ids);
 }
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 33cfba2cef..6a10641434 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -53,13 +52,14 @@ enum{LT,LE,GT,GE,EQ,NEQ,XOR};
 /* ---------------------------------------------------------------------- */
 
 DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
-  Dump(lmp, narg, arg), idregion(nullptr), thresh_array(nullptr), thresh_op(nullptr),
-  thresh_value(nullptr), thresh_last(nullptr), thresh_fix(nullptr), thresh_fixID(nullptr),
-  thresh_first(nullptr), earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr),
-  columns_default(nullptr), choose(nullptr), dchoose(nullptr), clist(nullptr),
-  field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr),
-  fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr),
-  custom(nullptr), custom_flag(nullptr), typenames(nullptr), pack_choice(nullptr)
+    Dump(lmp, narg, arg), idregion(nullptr), thresh_array(nullptr), thresh_op(nullptr),
+    thresh_value(nullptr), thresh_last(nullptr), thresh_fix(nullptr), thresh_fixID(nullptr),
+    thresh_first(nullptr), earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr),
+    columns_default(nullptr), choose(nullptr), dchoose(nullptr), clist(nullptr),
+    field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr),
+    fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr),
+    custom(nullptr), custom_flag(nullptr), typenames(nullptr), header_choice(nullptr),
+    pack_choice(nullptr)
 {
   if (narg == 5) error->all(FLERR,"No dump {} arguments specified", style);
 
@@ -352,6 +352,8 @@ void DumpCustom::init_style()
 
 void DumpCustom::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index 056cac1095..39d80ade11 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -311,6 +311,8 @@ void DumpGrid::init_style()
 
 void DumpGrid::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 83c4d180d6..241ec1c059 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -130,6 +130,8 @@ int DumpXYZ::modify_param(int narg, char **arg)
 void DumpXYZ::write_header(bigint n)
 {
   if (me == 0) {
+    if (!fp) error->one(FLERR, "Must not use 'run pre no' after creating a new dump");
+
     auto header = fmt::format("{}\n Atoms. Timestep: {}", n, update->ntimestep);
     if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time());
     header += "\n";
@@ -177,9 +179,8 @@ int DumpXYZ::convert_string(int n, double *mybuf)
       memory->grow(sbuf,maxsbuf,"dump:sbuf");
     }
 
-    offset += sprintf(&sbuf[offset],format,
-                      typenames[static_cast<int> (mybuf[m+1])],
-                      mybuf[m+2],mybuf[m+3],mybuf[m+4]);
+    offset += sprintf(&sbuf[offset], format, typenames[static_cast<int> (mybuf[m+1])],
+                      mybuf[m+2], mybuf[m+3], mybuf[m+4]);
     m += size_one;
   }
 

From 6d6f57aeff1db9d1a75d55d0d5b2c642e811441b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2023 16:17:11 -0400
Subject: [PATCH 027/247] cosmetic

---
 src/variable.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 456359de2f..4d07a9e3c2 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -3658,7 +3658,6 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;
-      //else if (update->ntimestep <= ivalue3) {
       else {
         value = ivalue1;
         double logsp = ivalue1;

From e4b50a610e9b740bb8c9d7e072cd183a4bd7cc12 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Jun 2023 13:31:16 -0400
Subject: [PATCH 028/247] avoid segfaults if a dump is created and followed by
 run pre no

---
 src/MPIIO/dump_atom_mpiio.cpp   |  2 ++
 src/MPIIO/dump_custom_mpiio.cpp |  2 ++
 src/dump.cpp                    | 39 ++++++++++-----------------------
 src/dump_atom.cpp               |  9 ++++++--
 src/dump_custom.cpp             | 18 ++++++++-------
 src/dump_grid.cpp               |  2 ++
 src/dump_xyz.cpp                |  7 +++---
 7 files changed, 39 insertions(+), 40 deletions(-)

diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 4e0fd47a29..844d1a46e4 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -283,6 +283,8 @@ void DumpAtomMPIIO::init_style()
 
 void DumpAtomMPIIO::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*header_choice)(ndump);
 }
 
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 32e09675a8..80adefa325 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -309,6 +309,8 @@ void DumpCustomMPIIO::init_style()
 
 void DumpCustomMPIIO::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*header_choice)(ndump);
 }
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 372773bbb2..c1a246ada2 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1,4 +1,4 @@
-// clang-format off
+  // clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -41,14 +41,20 @@ Dump *Dump::dumpptr;
 #define BIG 1.0e20
 #define EPSILON 1.0e-6
 
-enum{ASCEND,DESCEND};
+enum { ASCEND, DESCEND };
 
 /* ---------------------------------------------------------------------- */
 
-Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
+Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) :
+    Pointers(lmp), multiname(nullptr), refresh(nullptr), skipvar(nullptr), format(nullptr),
+    format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr),
+    format_int_user(nullptr), format_bigint_user(nullptr), format_column_user(nullptr), fp(nullptr),
+    nameslist(nullptr), buf(nullptr), sbuf(nullptr), ids(nullptr), bufsort(nullptr),
+    idsort(nullptr), index(nullptr), proclist(nullptr), xpbc(nullptr), vpbc(nullptr),
+    imagepbc(nullptr), irregular(nullptr)
 {
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
+  MPI_Comm_rank(world, &me);
+  MPI_Comm_size(world, &nprocs);
 
   id = utils::strdup(arg[0]);
 
@@ -64,17 +70,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   first_flag = 0;
   flush_flag = 1;
 
-  format = nullptr;
-  format_default = nullptr;
-
-  format_line_user = nullptr;
-  format_float_user = nullptr;
-  format_int_user = nullptr;
-  format_bigint_user = nullptr;
-  format_column_user = nullptr;
-
   refreshflag = 0;
-  refresh = nullptr;
 
   clearstep = 0;
   sort_flag = 0;
@@ -92,25 +88,15 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   has_id = 1;
 
   skipflag = 0;
-  skipvar = nullptr;
 
   maxfiles = -1;
   numfiles = 0;
   fileidx = 0;
-  nameslist = nullptr;
 
   maxbuf = maxids = maxsort = maxproc = 0;
-  buf = bufsort = nullptr;
-  ids = idsort = nullptr;
-  index = proclist = nullptr;
-  irregular = nullptr;
-
   maxsbuf = 0;
-  sbuf = nullptr;
 
   maxpbc = -1;
-  xpbc = vpbc = nullptr;
-  imagepbc = nullptr;
 
   // parse filename for special syntax
   // if contains '%', write one file per proc and replace % with proc-ID
@@ -120,18 +106,17 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   //   else if ends in .gz or other known extensions -> compressed text file
   //   else ASCII text file
 
-  fp = nullptr;
   singlefile_opened = 0;
   compressed = 0;
   binary = 0;
   multifile = 0;
+  size_one = 0;
 
   multiproc = 0;
   nclusterprocs = nprocs;
   filewriter = 0;
   if (me == 0) filewriter = 1;
   fileproc = 0;
-  multiname = nullptr;
 
   char *ptr;
   if ((ptr = strchr(filename,'%'))) {
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 1d3862ab26..656eef8c9d 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -29,8 +28,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
+DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) :
+  Dump(lmp, narg, arg), header_choice(nullptr), pack_choice(nullptr)
 {
+  // clang-format off
   if (narg != 5) error->all(FLERR,"Illegal dump atom command");
 
   scale_flag = 1;
@@ -146,6 +147,8 @@ int DumpAtom::modify_param(int narg, char **arg)
 
 void DumpAtom::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
@@ -154,6 +157,8 @@ void DumpAtom::write_header(bigint ndump)
 
 void DumpAtom::pack(tagint *ids)
 {
+  if (!pack_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   (this->*pack_choice)(ids);
 }
 
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 33cfba2cef..6a10641434 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -53,13 +52,14 @@ enum{LT,LE,GT,GE,EQ,NEQ,XOR};
 /* ---------------------------------------------------------------------- */
 
 DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
-  Dump(lmp, narg, arg), idregion(nullptr), thresh_array(nullptr), thresh_op(nullptr),
-  thresh_value(nullptr), thresh_last(nullptr), thresh_fix(nullptr), thresh_fixID(nullptr),
-  thresh_first(nullptr), earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr),
-  columns_default(nullptr), choose(nullptr), dchoose(nullptr), clist(nullptr),
-  field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr),
-  fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr),
-  custom(nullptr), custom_flag(nullptr), typenames(nullptr), pack_choice(nullptr)
+    Dump(lmp, narg, arg), idregion(nullptr), thresh_array(nullptr), thresh_op(nullptr),
+    thresh_value(nullptr), thresh_last(nullptr), thresh_fix(nullptr), thresh_fixID(nullptr),
+    thresh_first(nullptr), earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr),
+    columns_default(nullptr), choose(nullptr), dchoose(nullptr), clist(nullptr),
+    field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr), id_fix(nullptr),
+    fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr),
+    custom(nullptr), custom_flag(nullptr), typenames(nullptr), header_choice(nullptr),
+    pack_choice(nullptr)
 {
   if (narg == 5) error->all(FLERR,"No dump {} arguments specified", style);
 
@@ -352,6 +352,8 @@ void DumpCustom::init_style()
 
 void DumpCustom::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index 056cac1095..39d80ade11 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -311,6 +311,8 @@ void DumpGrid::init_style()
 
 void DumpGrid::write_header(bigint ndump)
 {
+  if (!header_choice) error->all(FLERR, "Must not use 'run pre no' after creating a new dump");
+
   if (multiproc) (this->*header_choice)(ndump);
   else if (me == 0) (this->*header_choice)(ndump);
 }
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 83c4d180d6..241ec1c059 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -130,6 +130,8 @@ int DumpXYZ::modify_param(int narg, char **arg)
 void DumpXYZ::write_header(bigint n)
 {
   if (me == 0) {
+    if (!fp) error->one(FLERR, "Must not use 'run pre no' after creating a new dump");
+
     auto header = fmt::format("{}\n Atoms. Timestep: {}", n, update->ntimestep);
     if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time());
     header += "\n";
@@ -177,9 +179,8 @@ int DumpXYZ::convert_string(int n, double *mybuf)
       memory->grow(sbuf,maxsbuf,"dump:sbuf");
     }
 
-    offset += sprintf(&sbuf[offset],format,
-                      typenames[static_cast<int> (mybuf[m+1])],
-                      mybuf[m+2],mybuf[m+3],mybuf[m+4]);
+    offset += sprintf(&sbuf[offset], format, typenames[static_cast<int> (mybuf[m+1])],
+                      mybuf[m+2], mybuf[m+3], mybuf[m+4]);
     m += size_one;
   }
 

From e95b10f24aef2735da23330bf64c4fa390b0e55a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 21 Jun 2023 06:42:19 -0400
Subject: [PATCH 029/247] update VMD plugin headers to the latest version

---
 lib/molfile/molfile_plugin.h | 1 -
 lib/molfile/vmdplugin.h      | 6 +++---
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/lib/molfile/molfile_plugin.h b/lib/molfile/molfile_plugin.h
index 491cd375bb..a417b82e96 100644
--- a/lib/molfile/molfile_plugin.h
+++ b/lib/molfile/molfile_plugin.h
@@ -987,4 +987,3 @@ typedef struct {
 } molfile_plugin_t;
 
 #endif
-
diff --git a/lib/molfile/vmdplugin.h b/lib/molfile/vmdplugin.h
index 7afc358e97..9336d3e24f 100644
--- a/lib/molfile/vmdplugin.h
+++ b/lib/molfile/vmdplugin.h
@@ -11,7 +11,7 @@
  *
  *      $RCSfile: vmdplugin.h,v $
  *      $Author: johns $       $Locker:  $             $State: Exp $
- *      $Revision: 1.34 $       $Date: 2018/05/02 03:12:56 $
+ *      $Revision: 1.35 $       $Date: 2020/10/16 07:50:56 $
  *
  ***************************************************************************/
 
@@ -58,8 +58,8 @@
 /*@}*/
 
 
-/** "WIN32" is defined on both WIN32 and WIN64 platforms... */
-#if (defined(WIN32))
+/** Detect compilations targeting Windows x86 and x64 platforms */
+#if (defined(WIN32) || defined(WIN64) || defined(_MSC_VER))
 #define WIN32_LEAN_AND_MEAN
 #include <windows.h>
 

From ffda6596da1f44a920daa57b8719290476c0a1b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 22 Jun 2023 10:48:07 -0400
Subject: [PATCH 030/247] detect and flag short reads with missing lines in
 utils::read_lines_from_file()

---
 src/utils.cpp | 67 +++++++++++++++++++++++++++++----------------------
 1 file changed, 38 insertions(+), 29 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index bc4eee7385..eee1d5dd46 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -272,6 +272,7 @@ int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, char *buffer, in
 {
   char *ptr = buffer;
   *ptr = '\0';
+  int mylines = 0;
 
   if (me == 0) {
     if (fp) {
@@ -282,13 +283,15 @@ int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, char *buffer, in
         ptr += strlen(ptr);
         // ensure buffer is null terminated. null char is start of next line.
         *ptr = '\0';
+        // count line
+        ++mylines;
       }
     }
   }
 
   int n = strlen(buffer);
   MPI_Bcast(&n, 1, MPI_INT, 0, comm);
-  if (n == 0) return 1;
+  if ((n == 0) || (nlines != mylines)) return 1;
   MPI_Bcast(buffer, n + 1, MPI_CHAR, 0, comm);
   return 0;
 }
@@ -879,8 +882,8 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int
      caller decides what to do if arg is not a COMPUTE or FIX reference
 ------------------------------------------------------------------------- */
 
-int utils::check_grid_reference(char *errstr, char *ref, int nevery,
-                                char *&id, int &igrid, int &idata, int &index, LAMMPS *lmp)
+int utils::check_grid_reference(char *errstr, char *ref, int nevery, char *&id, int &igrid,
+                                int &idata, int &index, LAMMPS *lmp)
 {
   ArgInfo argi(ref, ArgInfo::COMPUTE | ArgInfo::FIX);
   index = argi.get_index1();
@@ -889,80 +892,85 @@ int utils::check_grid_reference(char *errstr, char *ref, int nevery,
   switch (argi.get_type()) {
 
     case ArgInfo::UNKNOWN: {
-      lmp->error->all(FLERR,"%s grid reference %s is invalid",errstr,ref);
+      lmp->error->all(FLERR, "%s grid reference %s is invalid", errstr, ref);
     } break;
 
-    // compute value = c_ID
+      // compute value = c_ID
 
     case ArgInfo::COMPUTE: {
 
       // split name = idcompute:gname:dname into 3 strings
 
-      auto words = parse_grid_id(FLERR,name,lmp->error);
+      auto words = parse_grid_id(FLERR, name, lmp->error);
       const auto &idcompute = words[0];
       const auto &gname = words[1];
       const auto &dname = words[2];
 
       auto icompute = lmp->modify->get_compute_by_id(idcompute);
-      if (!icompute) lmp->error->all(FLERR,"{} compute ID {} not found",errstr,idcompute);
+      if (!icompute) lmp->error->all(FLERR, "{} compute ID {} not found", errstr, idcompute);
       if (icompute->pergrid_flag == 0)
-        lmp->error->all(FLERR,"{} compute {} does not compute per-grid info",errstr,idcompute);
+        lmp->error->all(FLERR, "{} compute {} does not compute per-grid info", errstr, idcompute);
 
       int dim;
-      igrid = icompute->get_grid_by_name(gname,dim);
+      igrid = icompute->get_grid_by_name(gname, dim);
       if (igrid < 0)
-        lmp->error->all(FLERR,"{} compute {} does not recognize grid name {}",errstr,idcompute,gname);
+        lmp->error->all(FLERR, "{} compute {} does not recognize grid name {}", errstr, idcompute,
+                        gname);
 
       int ncol;
-      idata = icompute->get_griddata_by_name(igrid,dname,ncol);
+      idata = icompute->get_griddata_by_name(igrid, dname, ncol);
       if (idata < 0)
-        lmp->error->all(FLERR,"{} compute {} does not recognize data name {}",errstr,idcompute,dname);
+        lmp->error->all(FLERR, "{} compute {} does not recognize data name {}", errstr, idcompute,
+                        dname);
 
       if (argi.get_dim() == 0 && ncol)
-        lmp->error->all(FLERR,"{} compute {} data {} is not per-grid vector",errstr,idcompute,dname);
+        lmp->error->all(FLERR, "{} compute {} data {} is not per-grid vector", errstr, idcompute,
+                        dname);
       if (argi.get_dim() && ncol == 0)
-        lmp->error->all(FLERR,"{} compute {} data {} is not per-grid array",errstr,idcompute,dname);
+        lmp->error->all(FLERR, "{} compute {} data {} is not per-grid array", errstr, idcompute,
+                        dname);
       if (argi.get_dim() && argi.get_index1() > ncol)
-        lmp->error->all(FLERR,"{} compute {} array {} is accessed out-of-range",errstr,idcompute,dname);
+        lmp->error->all(FLERR, "{} compute {} array {} is accessed out-of-range", errstr, idcompute,
+                        dname);
 
       id = utils::strdup(idcompute);
       return ArgInfo::COMPUTE;
     } break;
 
-    // fix value = f_ID
+      // fix value = f_ID
 
     case ArgInfo::FIX: {
 
       // split name = idfix:gname:dname into 3 strings
 
-      auto words = parse_grid_id(FLERR,name,lmp->error);
+      auto words = parse_grid_id(FLERR, name, lmp->error);
       const auto &idfix = words[0];
       const auto &gname = words[1];
       const auto &dname = words[2];
 
       auto ifix = lmp->modify->get_fix_by_id(idfix);
-      if (!ifix) lmp->error->all(FLERR,"{} fix ID {} not found",errstr,idfix);
+      if (!ifix) lmp->error->all(FLERR, "{} fix ID {} not found", errstr, idfix);
       if (ifix->pergrid_flag == 0)
-        lmp->error->all(FLERR,"{} fix {} does not compute per-grid info",errstr,idfix);
+        lmp->error->all(FLERR, "{} fix {} does not compute per-grid info", errstr, idfix);
       if (nevery % ifix->pergrid_freq)
-        lmp->error->all(FLERR,"{} fix {} not computed at compatible time",errstr,idfix);
+        lmp->error->all(FLERR, "{} fix {} not computed at compatible time", errstr, idfix);
 
       int dim;
-      igrid = ifix->get_grid_by_name(gname,dim);
+      igrid = ifix->get_grid_by_name(gname, dim);
       if (igrid < 0)
-        lmp->error->all(FLERR,"{} fix {} does not recognize grid name {}",errstr,idfix,gname);
+        lmp->error->all(FLERR, "{} fix {} does not recognize grid name {}", errstr, idfix, gname);
 
       int ncol;
-      idata = ifix->get_griddata_by_name(igrid,dname,ncol);
+      idata = ifix->get_griddata_by_name(igrid, dname, ncol);
       if (idata < 0)
-        lmp->error->all(FLERR,"{} fix {} does not recognize data name {}",errstr,idfix,dname);
+        lmp->error->all(FLERR, "{} fix {} does not recognize data name {}", errstr, idfix, dname);
 
       if (argi.get_dim() == 0 && ncol)
-        lmp->error->all(FLERR,"{} fix {} data {} is not per-grid vector",errstr,idfix,dname);
+        lmp->error->all(FLERR, "{} fix {} data {} is not per-grid vector", errstr, idfix, dname);
       if (argi.get_dim() > 0 && ncol == 0)
-        lmp->error->all(FLERR,"{} fix {} data {} is not per-grid array",errstr,idfix,dname);
+        lmp->error->all(FLERR, "{} fix {} data {} is not per-grid array", errstr, idfix, dname);
       if (argi.get_dim() > 0 && argi.get_index1() > ncol)
-        lmp->error->all(FLERR,"{} fix {} array {} is accessed out-of-range",errstr,idfix,dname);
+        lmp->error->all(FLERR, "{} fix {} array {} is accessed out-of-range", errstr, idfix, dname);
 
       id = utils::strdup(idfix);
       return ArgInfo::FIX;
@@ -1360,8 +1368,9 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  return strmatch(str, "^[+-]?\\d+\\.?\\d*$") || strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") ||
-      strmatch(str, "^[+-]?\\d*\\.?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$");
+  return strmatch(str, "^[+-]?\\d+\\.?\\d*$") ||
+      strmatch(str, "^[+-]?\\d+\\.?\\d*[eE][+-]?\\d+$") || strmatch(str, "^[+-]?\\d*\\.?\\d+$") ||
+      strmatch(str, "^[+-]?\\d*\\.?\\d+[eE][+-]?\\d+$");
 }
 
 /* ----------------------------------------------------------------------

From e9a06a065451d82bc82e7c7a6b1b00f97ae9632e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 22 Jun 2023 11:49:56 -0400
Subject: [PATCH 031/247] correct and reformat error messages for short reads

---
 src/read_data.cpp | 21 +++++----------------
 1 file changed, 5 insertions(+), 16 deletions(-)

diff --git a/src/read_data.cpp b/src/read_data.cpp
index 2fea75f7c0..e3087ae215 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -2021,9 +2021,7 @@ void ReadData::pairIJcoeffs()
   if (eof) error->all(FLERR, "Unexpected end of data file");
 
   if (tlabelflag && !lmap->is_complete(Atom::ATOM))
-    error->all(FLERR,
-               "Label map is incomplete: "
-               "all types must be assigned a unique type label");
+    error->all(FLERR,"Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
@@ -2032,10 +2030,7 @@ void ReadData::pairIJcoeffs()
       *next = '\0';
       parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
       if (ncoeffarg == 0)
-        error->all(FLERR,
-                   "Unexpected empty line in PairIJCoeffs section. "
-                   "Expected {} lines.",
-                   (ntypes - 1) * ntypes);
+        error->all(FLERR, "Unexpected empty line in PairIJCoeffs section. Expected {} lines.", nsq);
       force->pair->coeff(ncoeffarg, coeffarg);
       buf = next + 1;
     }
@@ -2055,9 +2050,7 @@ void ReadData::bondcoeffs()
   if (eof) error->all(FLERR, "Unexpected end of data file");
 
   if (blabelflag && !lmap->is_complete(Atom::BOND))
-    error->all(FLERR,
-               "Label map is incomplete: "
-               "all types must be assigned a unique type label");
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
@@ -2086,9 +2079,7 @@ void ReadData::anglecoeffs(int which)
   if (eof) error->all(FLERR, "Unexpected end of data file");
 
   if (alabelflag && !lmap->is_complete(Atom::ANGLE))
-    error->all(FLERR,
-               "Label map is incomplete: "
-               "all types must be assigned a unique type label");
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
@@ -2122,9 +2113,7 @@ void ReadData::dihedralcoeffs(int which)
   if (eof) error->all(FLERR, "Unexpected end of data file");
 
   if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
-    error->all(FLERR,
-               "Label map is incomplete: "
-               "all types must be assigned a unique type label");
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {

From a38e0fb47b586331f54bcb19a46995d5d8546fb8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 23 Jun 2023 08:22:31 -0400
Subject: [PATCH 032/247] restore clang-format comments

---
 src/dump.cpp        | 2 +-
 src/dump_atom.cpp   | 2 +-
 src/dump_custom.cpp | 1 +
 3 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index c1a246ada2..39d8989c41 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -1,4 +1,4 @@
-  // clang-format off
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 656eef8c9d..2d047dc0a0 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,7 +32,6 @@ using namespace LAMMPS_NS;
 DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) :
   Dump(lmp, narg, arg), header_choice(nullptr), pack_choice(nullptr)
 {
-  // clang-format off
   if (narg != 5) error->all(FLERR,"Illegal dump atom command");
 
   scale_flag = 1;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 6a10641434..bdbc8ec185 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1,3 +1,4 @@
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories

From fab01c7d5fa771040485ba6f624badb1eeec82e3 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@outlook.com>
Date: Sat, 24 Jun 2023 20:26:08 -0600
Subject: [PATCH 033/247] Remove extra semicolons

---
 src/grid2d.h | 2 +-
 src/grid3d.h | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/grid2d.h b/src/grid2d.h
index bb1bfb25e1..fd6b5efd1e 100644
--- a/src/grid2d.h
+++ b/src/grid2d.h
@@ -67,7 +67,7 @@ protected:
   int stencil_grid_lo,stencil_grid_hi;    // grid cells accessed beyond owned cell
   double shift_grid;   // location of grid point within grid cell
                        // only affects which proc owns grid cell
-  double shift_atom_lo,shift_atom_hi;;   // max shift applied to atoms
+  double shift_atom_lo,shift_atom_hi;   // max shift applied to atoms
                        // when mapped to grid cell by caller
                        // can be different in lo/hi directions
                        // only affects extent of ghost cells
diff --git a/src/grid3d.h b/src/grid3d.h
index 97fcf5992a..c15d5ac7f2 100644
--- a/src/grid3d.h
+++ b/src/grid3d.h
@@ -69,7 +69,7 @@ class Grid3d : protected Pointers {
   int stencil_grid_lo,stencil_grid_hi;    // grid cells accessed beyond owned cell
   double shift_grid;   // location of grid point within grid cell
                        // only affects which proc owns grid cell
-  double shift_atom_lo,shift_atom_hi;;   // max shift applied to atoms
+  double shift_atom_lo,shift_atom_hi;   // max shift applied to atoms
                        // when mapped to grid cell by caller
                        // can be different in lo/hi directions
                        // only affects extent of ghost cells

From bfa39a37ff81e37a871e4ff6968edda648349ff8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Jun 2023 05:47:21 -0400
Subject: [PATCH 034/247] apply clang-format

---
 src/grid2d.h | 30 +++++++++++++++---------------
 src/grid3d.h | 36 ++++++++++++++++++------------------
 2 files changed, 33 insertions(+), 33 deletions(-)

diff --git a/src/grid2d.h b/src/grid2d.h
index fd6b5efd1e..6c1cca5f9d 100644
--- a/src/grid2d.h
+++ b/src/grid2d.h
@@ -53,7 +53,7 @@ class Grid2d : protected Pointers {
   void read_file(int, void *, FILE *, int, int);
   void write_file(int, void *, int, int, int, MPI_Datatype);
 
-protected:
+ protected:
   int me, nprocs;
   int layout;           // not TILED or TILED, same as Comm class
   MPI_Comm gridcomm;    // communicator for this class
@@ -61,18 +61,18 @@ protected:
 
   // inputs from caller via constructor
 
-  int nx, ny;          // size of global grid in both dims
-  double maxdist;      // distance owned atoms can move outside subdomain
-  int stencil_atom_lo,stencil_atom_hi;    // grid cells accessed beyond atom's cell
-  int stencil_grid_lo,stencil_grid_hi;    // grid cells accessed beyond owned cell
-  double shift_grid;   // location of grid point within grid cell
-                       // only affects which proc owns grid cell
-  double shift_atom_lo,shift_atom_hi;   // max shift applied to atoms
-                       // when mapped to grid cell by caller
-                       // can be different in lo/hi directions
-                       // only affects extent of ghost cells
-  int yextra;          // 1 if extra grid cells in Y, 0 if not
-  double yfactor;      // multiplier on extent of grid in Y direction
+  int nx, ny;                              // size of global grid in both dims
+  double maxdist;                          // distance owned atoms can move outside subdomain
+  int stencil_atom_lo, stencil_atom_hi;    // grid cells accessed beyond atom's cell
+  int stencil_grid_lo, stencil_grid_hi;    // grid cells accessed beyond owned cell
+  double shift_grid;                       // location of grid point within grid cell
+                                           // only affects which proc owns grid cell
+  double shift_atom_lo, shift_atom_hi;     // max shift applied to atoms
+                                           // when mapped to grid cell by caller
+                                           // can be different in lo/hi directions
+                                           // only affects extent of ghost cells
+  int yextra;                              // 1 if extra grid cells in Y, 0 if not
+  double yfactor;                          // multiplier on extent of grid in Y direction
 
   // extent of my owned and ghost cells
 
@@ -190,11 +190,11 @@ protected:
   // internal variables for OVERLAP operation
   // -------------------------------------------
 
-  int *overlap_procs;       // length of Nprocs in communicator
+  int *overlap_procs;    // length of Nprocs in communicator
 
   // BRICK decomposition
 
-  double *xsplit,*ysplit,*zsplit;
+  double *xsplit, *ysplit, *zsplit;
   int ***grid2proc;
 
   // TILED decomposition
diff --git a/src/grid3d.h b/src/grid3d.h
index c15d5ac7f2..e4a8e276f5 100644
--- a/src/grid3d.h
+++ b/src/grid3d.h
@@ -23,8 +23,8 @@ class Grid3d : protected Pointers {
   enum { KSPACE = 0, PAIR = 1, FIX = 2 };    // calling classes
 
   Grid3d(class LAMMPS *, MPI_Comm, int, int, int);
-  Grid3d(class LAMMPS *, MPI_Comm, int, int, int,
-         int, int, int, int, int, int, int, int, int, int, int, int);
+  Grid3d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int,
+         int, int);
   ~Grid3d();
 
   void set_distance(double);
@@ -41,8 +41,8 @@ class Grid3d : protected Pointers {
   void get_bounds_owned(int &, int &, int &, int &, int &, int &);
   void get_bounds_ghost(int &, int &, int &, int &, int &, int &);
 
-  void setup_grid(int &, int &, int &, int &, int &, int &,
-                  int &, int &, int &, int &, int &, int &);
+  void setup_grid(int &, int &, int &, int &, int &, int &, int &, int &, int &, int &, int &,
+                  int &);
 
   void setup_comm(int &, int &);
   int ghost_adjacent();
@@ -63,18 +63,18 @@ class Grid3d : protected Pointers {
 
   // input from caller
 
-  int nx, ny, nz;      // size of global grid in all 3 dims
-  double maxdist;      // distance owned atoms can move outside subdomain
-  int stencil_atom_lo,stencil_atom_hi;    // grid cells accessed beyond atom's cell
-  int stencil_grid_lo,stencil_grid_hi;    // grid cells accessed beyond owned cell
-  double shift_grid;   // location of grid point within grid cell
-                       // only affects which proc owns grid cell
-  double shift_atom_lo,shift_atom_hi;   // max shift applied to atoms
-                       // when mapped to grid cell by caller
-                       // can be different in lo/hi directions
-                       // only affects extent of ghost cells
-  int zextra;          // 1 if extra grid cells in Z, 0 if not
-  double zfactor;      // multiplier on extent of grid in Z direction
+  int nx, ny, nz;                          // size of global grid in all 3 dims
+  double maxdist;                          // distance owned atoms can move outside subdomain
+  int stencil_atom_lo, stencil_atom_hi;    // grid cells accessed beyond atom's cell
+  int stencil_grid_lo, stencil_grid_hi;    // grid cells accessed beyond owned cell
+  double shift_grid;                       // location of grid point within grid cell
+                                           // only affects which proc owns grid cell
+  double shift_atom_lo, shift_atom_hi;     // max shift applied to atoms
+                                           // when mapped to grid cell by caller
+                                           // can be different in lo/hi directions
+                                           // only affects extent of ghost cells
+  int zextra;                              // 1 if extra grid cells in Z, 0 if not
+  double zfactor;                          // multiplier on extent of grid in Z direction
 
   // extent of my owned and ghost cells
 
@@ -196,11 +196,11 @@ class Grid3d : protected Pointers {
   // internal variables for OVERLAP operation
   // -------------------------------------------
 
-  int *overlap_procs;       // length of Nprocs in communicator
+  int *overlap_procs;    // length of Nprocs in communicator
 
   // BRICK decomposition
 
-  double *xsplit,*ysplit,*zsplit;
+  double *xsplit, *ysplit, *zsplit;
   int ***grid2proc;
 
   // TILED decomposition

From 92c118b29fc760a26aca9f38ad0db0fb2dd08fe8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Jun 2023 05:56:51 -0400
Subject: [PATCH 035/247] replace for (;;) with while (true)

---
 src/EXTRA-COMPUTE/compute_ackland_atom.cpp     | 8 ++++----
 src/EXTRA-COMPUTE/compute_basal_atom.cpp       | 8 ++++----
 src/EXTRA-COMPUTE/compute_hexorder_atom.cpp    | 4 ++--
 src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 4 ++--
 src/compute_centro_atom.cpp                    | 8 ++++----
 src/compute_orientorder_atom.cpp               | 4 ++--
 6 files changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
index d8a77b9c2f..fd7a5fb05c 100644
--- a/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ackland_atom.cpp
@@ -357,7 +357,7 @@ void ComputeAcklandAtom::select(int k, int n, double *arr)
   arr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr[l],arr[ir])
@@ -378,7 +378,7 @@ void ComputeAcklandAtom::select(int k, int n, double *arr)
       i = l+1;
       j = ir;
       a = arr[l+1];
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
@@ -403,7 +403,7 @@ void ComputeAcklandAtom::select2(int k, int n, double *arr, int *iarr)
   iarr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr[l],arr[ir])
@@ -430,7 +430,7 @@ void ComputeAcklandAtom::select2(int k, int n, double *arr, int *iarr)
       j = ir;
       a = arr[l+1];
       ia = iarr[l+1];
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
index b149746fb4..8b65917111 100644
--- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp
@@ -442,7 +442,7 @@ void ComputeBasalAtom::select(int k, int n, double *arr)
   arr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr[l],arr[ir])
@@ -463,7 +463,7 @@ void ComputeBasalAtom::select(int k, int n, double *arr)
       i = l+1;
       j = ir;
       a = arr[l+1];
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
@@ -488,7 +488,7 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr)
   iarr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr[l],arr[ir])
@@ -515,7 +515,7 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr)
       j = ir;
       a = arr[l+1];
       ia = iarr[l+1];
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
diff --git a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
index a10e810e82..dc04c6b650 100644
--- a/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_hexorder_atom.cpp
@@ -281,7 +281,7 @@ void ComputeHexOrderAtom::select2(int k, int n, double *arr, int *iarr)
   iarr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr[l],arr[ir])
@@ -308,7 +308,7 @@ void ComputeHexOrderAtom::select2(int k, int n, double *arr, int *iarr)
       j = ir;
       a = arr[l+1];
       ia = iarr[l+1];
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
index 157d41126f..263a070a3a 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
@@ -386,7 +386,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::select3(int k, int n, int ii) con
 
   l = 0;
   ir = n-1;
-  for (;;) {
+  while (true) {
     if (ir <= l+1) {
       if (ir == l+1 && arr[ir] < arr[l]) {
         SWAP(arr,l,ir);
@@ -421,7 +421,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::select3(int k, int n, int ii) con
       a3[0] = arr3(l+1,0);
       a3[1] = arr3(l+1,1);
       a3[2] = arr3(l+1,2);
-      for (;;) {
+      while (true) {
         do i++; while (arr[i] < a);
         do j--; while (arr[j] > a);
         if (j < i) break;
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index ae6ef4901f..f726a95594 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -338,7 +338,7 @@ void ComputeCentroAtom::select(int k, int n, double *arr)
   arr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l + 1) {
       if (ir == l + 1 && arr[ir] < arr[l]) { SWAP(arr[l], arr[ir]) }
       return;
@@ -351,7 +351,7 @@ void ComputeCentroAtom::select(int k, int n, double *arr)
       i = l + 1;
       j = ir;
       a = arr[l + 1];
-      for (;;) {
+      while (true) {
         do i++;
         while (arr[i] < a);
         do j--;
@@ -378,7 +378,7 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
   iarr--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l + 1) {
       if (ir == l + 1 && arr[ir] < arr[l]) {
         SWAP(arr[l], arr[ir])
@@ -405,7 +405,7 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
       j = ir;
       a = arr[l + 1];
       ia = iarr[l + 1];
-      for (;;) {
+      while (true) {
         do i++;
         while (arr[i] < a);
         do j--;
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 5682432c8e..6f1b2b4036 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -370,7 +370,7 @@ void ComputeOrientOrderAtom::select3(int k, int n, double *arr, int *iarr, doubl
   arr3--;
   l = 1;
   ir = n;
-  for (;;) {
+  while (true) {
     if (ir <= l + 1) {
       if (ir == l + 1 && arr[ir] < arr[l]) {
         SWAP(arr[l], arr[ir]);
@@ -405,7 +405,7 @@ void ComputeOrientOrderAtom::select3(int k, int n, double *arr, int *iarr, doubl
       a3[0] = arr3[l + 1][0];
       a3[1] = arr3[l + 1][1];
       a3[2] = arr3[l + 1][2];
-      for (;;) {
+      while (true) {
         do i++;
         while (arr[i] < a);
         do j--;

From d1980031efbb2a8b73ca5ca75596b5b4c314e445 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 25 Jun 2023 06:02:17 -0400
Subject: [PATCH 036/247] remove more duplicate semicolons

---
 src/BODY/pair_body_rounded_polyhedron.cpp         |  2 +-
 src/CG-DNA/bond_oxdna_fene.cpp                    |  2 +-
 src/CG-DNA/pair_oxdna2_coaxstk.cpp                |  2 +-
 src/CG-DNA/pair_oxdna2_dh.cpp                     |  2 +-
 src/CG-DNA/pair_oxdna_coaxstk.cpp                 |  2 +-
 src/CG-DNA/pair_oxdna_xstk.cpp                    |  2 +-
 src/CG-DNA/pair_oxrna2_xstk.cpp                   |  2 +-
 src/EXTRA-COMPUTE/compute_adf.cpp                 |  2 +-
 src/EXTRA-DUMP/dump_xtc.cpp                       |  2 +-
 src/EXTRA-FIX/fix_wall_ees.cpp                    |  2 +-
 src/INTEL/npair_full_bin_intel.cpp                |  2 +-
 src/INTEL/pppm_disp_intel.cpp                     |  2 +-
 src/KOKKOS/atom_vec_dpd_kokkos.cpp                | 12 ++++++------
 src/KOKKOS/dihedral_harmonic_kokkos.cpp           |  6 +++---
 src/KOKKOS/fix_wall_gran_old.cpp                  |  2 +-
 src/KSPACE/ewald.cpp                              |  2 +-
 src/KSPACE/pair_lj_charmmfsw_coul_long.cpp        |  6 +++---
 src/KSPACE/pppm.cpp                               |  2 +-
 src/KSPACE/pppm_disp.cpp                          |  2 +-
 src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp |  4 ++--
 src/RIGID/fix_shake.cpp                           |  2 +-
 src/SMTBQ/pair_smtbq.cpp                          |  2 +-
 src/SPIN/min_spin_lbfgs.cpp                       |  2 +-
 src/fix_ave_grid.cpp                              |  2 +-
 src/input.cpp                                     |  2 +-
 src/special.cpp                                   |  2 +-
 26 files changed, 36 insertions(+), 36 deletions(-)

diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index d9a79abad0..9425707ef1 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -1910,7 +1910,7 @@ void PairBodyRoundedPolyhedron::inside_polygon(int ibody, int face_index,
   iffirst = facfirst[ibody];
   rradi = rounded_radius[ibody];
   double rradsq = rradi*rradi;
-  anglesum1 = anglesum2 = 0;;
+  anglesum1 = anglesum2 = 0;
   for (i = 0; i < MAX_FACE_SIZE; i++) {
     npi1 = static_cast<int>(face[iffirst+face_index][i]);
     if (npi1 < 0) break;
diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp
index 2d471cbbe6..780b71e44c 100644
--- a/src/CG-DNA/bond_oxdna_fene.cpp
+++ b/src/CG-DNA/bond_oxdna_fene.cpp
@@ -146,7 +146,7 @@ void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, doub
 void BondOxdnaFene::compute(int eflag, int vflag)
 {
   int a, b, in, type;
-  double delf[3], delta[3], deltb[3];    // force, torque increment;;
+  double delf[3], delta[3], deltb[3];    // force, torque increment
   double delr[3], ebond, fbond;
   double rsq, Deltasq, rlogarg;
   double r, rr0, rr0sq;
diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp
index 844ba56577..527020076c 100644
--- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp
+++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp
@@ -612,7 +612,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg)
         (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
         k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
 
-  cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;;
+  cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;
 
   b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
         (0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp
index dcfe3f9ea1..a8114c84d7 100644
--- a/src/CG-DNA/pair_oxdna2_dh.cpp
+++ b/src/CG-DNA/pair_oxdna2_dh.cpp
@@ -79,7 +79,7 @@ void PairOxdna2Dh::compute_interaction_sites(double e1[3],
 
 void PairOxdna2Dh::compute(int eflag, int vflag)
 {
-  double delf[3],delta[3],deltb[3]; // force, torque increment;;
+  double delf[3],delta[3],deltb[3]; // force, torque increment
   double rtmp_s[3],delr[3];
   double evdwl,fpair,factor_lj;
   double r,rsq,rinv;
diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp
index b9b34338fe..679bfbf18d 100644
--- a/src/CG-DNA/pair_oxdna_coaxstk.cpp
+++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp
@@ -749,7 +749,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg)
         (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
         k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
 
-  cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;;
+  cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;
 
   b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
         (0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp
index d95004f537..6ef6091889 100644
--- a/src/CG-DNA/pair_oxdna_xstk.cpp
+++ b/src/CG-DNA/pair_oxdna_xstk.cpp
@@ -696,7 +696,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg)
         (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
         k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
 
-  cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
+  cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;
 
   b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
         (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp
index cdba56e33a..e28b6573bf 100644
--- a/src/CG-DNA/pair_oxrna2_xstk.cpp
+++ b/src/CG-DNA/pair_oxrna2_xstk.cpp
@@ -639,7 +639,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg)
         (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
         k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
 
-  cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
+  cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;
 
   b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
         (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
diff --git a/src/EXTRA-COMPUTE/compute_adf.cpp b/src/EXTRA-COMPUTE/compute_adf.cpp
index fc74cb8037..35ff8bfd33 100644
--- a/src/EXTRA-COMPUTE/compute_adf.cpp
+++ b/src/EXTRA-COMPUTE/compute_adf.cpp
@@ -288,7 +288,7 @@ void ComputeADF::init()
     rcutinnerk[0] = 0.0;
     rcutouterj[0] = force->pair->cutforce;
     rcutouterk[0] = force->pair->cutforce;
-    maxouter = force->pair->cutforce;;
+    maxouter = force->pair->cutforce;
   } else {
     for (int m = 0; m < ntriples; m++) {
       maxouter = MAX(rcutouterj[m],maxouter);
diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp
index 6b0b97181b..ba3f740cf7 100644
--- a/src/EXTRA-DUMP/dump_xtc.cpp
+++ b/src/EXTRA-DUMP/dump_xtc.cpp
@@ -1046,7 +1046,7 @@ int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision)
         sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
       }
     }
-    if (buf[1] != 0) buf[0]++;;
+    if (buf[1] != 0) buf[0]++;
     xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */
     return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]));
   } else {
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index 230b8f6ac0..0e4d5aa1eb 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -116,7 +116,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
       nhat[(dim+2)%3] = 0 ;
 
 
-      double* shape = bonus[ellipsoid[i]].shape;;
+      double* shape = bonus[ellipsoid[i]].shape;
       MathExtra::quat_to_mat(bonus[ellipsoid[i]].quat,A);
       MathExtra::transpose_matvec(A,nhat,tempvec);
       for (int k = 0; k<3; k++) {
diff --git a/src/INTEL/npair_full_bin_intel.cpp b/src/INTEL/npair_full_bin_intel.cpp
index 2f8af4c8af..285ed35ec9 100644
--- a/src/INTEL/npair_full_bin_intel.cpp
+++ b/src/INTEL/npair_full_bin_intel.cpp
@@ -62,7 +62,7 @@ fbi(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
   list->inum = nlocal;
   list->gnum = 0;
 
-  int host_start = _fix->host_start_neighbor();;
+  int host_start = _fix->host_start_neighbor();
   const int off_end = _fix->offload_end_neighbor();
 
   #ifdef _LMP_INTEL_OFFLOAD
diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp
index cc4aa6ab93..6dac9fad99 100644
--- a/src/INTEL/pppm_disp_intel.cpp
+++ b/src/INTEL/pppm_disp_intel.cpp
@@ -1478,7 +1478,7 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
 
       int nxsum = nx + nlower;
       int nysum = ny + nlower;
-      int nzsum = nz + nlower;;
+      int nzsum = nz + nlower;
 
       FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
       FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index eda26a92dc..a8ce29f666 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -116,22 +116,22 @@ void AtomVecDPDKokkos::grow_pointers()
   d_dpdTheta = atomKK->k_dpdTheta.d_view;
   h_dpdTheta = atomKK->k_dpdTheta.h_view;
   uCond = atomKK->uCond;
-  d_uCond = atomKK->k_uCond.d_view;;
+  d_uCond = atomKK->k_uCond.d_view;
   h_uCond = atomKK->k_uCond.h_view;
   uMech = atomKK->uMech;
-  d_uMech = atomKK->k_uMech.d_view;;
+  d_uMech = atomKK->k_uMech.d_view;
   h_uMech = atomKK->k_uMech.h_view;
   uChem = atomKK->uChem;
-  d_uChem = atomKK->k_uChem.d_view;;
+  d_uChem = atomKK->k_uChem.d_view;
   h_uChem = atomKK->k_uChem.h_view;
   uCG = atomKK->uCG;
-  d_uCG = atomKK->k_uCG.d_view;;
+  d_uCG = atomKK->k_uCG.d_view;
   h_uCG = atomKK->k_uCG.h_view;
   uCGnew = atomKK->uCGnew;
-  d_uCGnew = atomKK->k_uCGnew.d_view;;
+  d_uCGnew = atomKK->k_uCGnew.d_view;
   h_uCGnew = atomKK->k_uCGnew.h_view;
   duChem = atomKK->duChem;
-  d_duChem = atomKK->k_duChem.d_view;;
+  d_duChem = atomKK->k_duChem.d_view;
   h_duChem = atomKK->k_duChem.h_view;
 }
 
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index 96287946ea..8ca0b368df 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -265,9 +265,9 @@ void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<N
 
   const F_FLOAT df = -d_k[type] * df1;
 
-  const F_FLOAT sx2  = df*dtgx;;
-  const F_FLOAT sy2  = df*dtgy;;
-  const F_FLOAT sz2  = df*dtgz;;
+  const F_FLOAT sx2  = df*dtgx;
+  const F_FLOAT sy2  = df*dtgy;
+  const F_FLOAT sz2  = df*dtgz;
 
   F_FLOAT f1[3],f2[3],f3[3],f4[3];
   f1[0] = df*dtfx;
diff --git a/src/KOKKOS/fix_wall_gran_old.cpp b/src/KOKKOS/fix_wall_gran_old.cpp
index 95aaa144e5..8c02e6146d 100644
--- a/src/KOKKOS/fix_wall_gran_old.cpp
+++ b/src/KOKKOS/fix_wall_gran_old.cpp
@@ -1470,7 +1470,7 @@ void FixWallGranOld::granular(double rsq, double dx, double dy, double dz,
   if (twist_model != TWIST_NONE) {
     magtwist = relrot1*nx + relrot2*ny + relrot3*nz; //Omega_T (eq 29 of Marshall)
     if (twist_model == TWIST_MARSHALL) {
-      k_twist = 0.5*k_tangential*a*a;; // eq 32 of Marshall paper
+      k_twist = 0.5*k_tangential*a*a; // eq 32 of Marshall paper
       damp_twist = 0.5*damp_tangential*a*a;
       mu_twist = TWOTHIRDS*a*tangential_coeffs[2];
     }
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index b61a1d36c6..93470c60ac 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -857,7 +857,7 @@ void Ewald::coeffs()
         vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
         vg[kcount][4] = 0.0;
         vg[kcount][5] = 0.0;
-        kcount++;;
+        kcount++;
       }
     }
   }
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index fd76d2fc00..b7635c49c7 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -230,7 +230,7 @@ void PairLJCharmmfswCoulLong::compute(int eflag, int vflag)
               evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
                 (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
               evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
-                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
+                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
               evdwl = evdwl12 + evdwl6;
             } else {
               evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
@@ -588,7 +588,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
               evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
                 (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
               evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
-                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
+                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
               evdwl = evdwl12 + evdwl6;
             } else {
               evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
@@ -1015,7 +1015,7 @@ double PairLJCharmmfswCoulLong::single(int i, int j, int itype, int jtype,
       philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
         (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
       philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
-        (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
+        (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
       philj = philj12 + philj6;
     } else {
       philj12 = r6inv*lj3[itype][jtype]*r6inv -
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 70f7c8f6b7..2f5b4fc670 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -3004,7 +3004,7 @@ double PPPM::memory_usage()
 
   if (group_allocate_flag) {
     bytes += (double)2 * nbrick * sizeof(FFT_SCALAR);
-    bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);;
+    bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);
   }
 
   // two Grid3d bufs
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 78ebad512a..7ab76ad62a 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -4651,7 +4651,7 @@ void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
       for (j = nylo_i; j <= nyhi_i; j++)
         for (i = nxlo_i; i <= nxhi_i; i++) {
           vz_brick[k][j][i] = wk2[n++];
-          u_pa[k][j][i] = -wk2[n++];;
+          u_pa[k][j][i] = -wk2[n++];
         }
   }
 
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index 5063c402c6..65caa46153 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -188,7 +188,7 @@ void PairLJCharmmfswCoulCharmmfsh::compute(int eflag, int vflag)
               evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
                 (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
               evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
-                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
+                (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
               evdwl = evdwl12 + evdwl6;
             } else {
               evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
@@ -525,7 +525,7 @@ single(int i, int j, int itype, int jtype,
       philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
         (r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
       philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
-        (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
+        (r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
       philj = philj12 + philj6;
     } else {
       philj12 = r6inv*lj3[itype][jtype]*r6inv -
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 94c7668453..b2c65220bc 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -877,7 +877,7 @@ void FixShake::find_clusters()
       tagprev = tag[i] - iatom - 1;
       npartner[i] = atommols[imol]->nspecial[iatom][0];
       for (j = 0; j < npartner[i]; j++)
-        partner_tag[i][j] = atommols[imol]->special[iatom][j] + tagprev;;
+        partner_tag[i][j] = atommols[imol]->special[iatom][j] + tagprev;
     }
   }
 
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index 15e5c2da5e..fdef0b6043 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -204,7 +204,7 @@ PairSMTBQ::~PairSMTBQ()
   memory->destroy(potcov);
 
   memory->destroy(nvsm);
-  memory->destroy(vsm);;
+  memory->destroy(vsm);
   memory->destroy(flag_QEq);
 
   memory->destroy(nQEqall);
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index c9c84239b6..ae9d33a705 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -378,7 +378,7 @@ void MinSpinLBFGS::calc_search_direction()
       scaling = maximum_rotation(g_cur);
 
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i] * factor * scaling;;
+      p_s[i] = -g_cur[i] * factor * scaling;
       g_old[i] = g_cur[i]  * factor;
       for (int k = 0; k < num_mem; k++) {
         ds[k][i] = 0.0;
diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp
index 524def73a4..039c656fab 100644
--- a/src/fix_ave_grid.cpp
+++ b/src/fix_ave_grid.cpp
@@ -931,7 +931,7 @@ void FixAveGrid::atom2grid()
               vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
               if (rmass) one = rmass[i];
               else one = mass[type[i]];
-              array2d[bin[i][0]][bin[i][1]][m] += one*vsq;;
+              array2d[bin[i][0]][bin[i][1]][m] += one*vsq;
             }
           }
       } else {
diff --git a/src/input.cpp b/src/input.cpp
index 1dc2b00ebc..dbbc62df59 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -567,7 +567,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
   //   else $x becomes x followed by null char
   // beyond = points to text following variable
 
-  int i,n,paren_count,nchars;;
+  int i,n,paren_count,nchars;
   char immediate[256];
   char *var,*value,*beyond;
   int quoteflag = 0;
diff --git a/src/special.cpp b/src/special.cpp
index a210b6a82a..7e15ec9e80 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -958,7 +958,7 @@ void Special::combine()
 
 void Special::angle_trim()
 {
-  int i,j,k,m;;
+  int i,j,k,m;
 
   int *num_angle = atom->num_angle;
   int *num_dihedral = atom->num_dihedral;

From d8135194931b08efa7ae2b786e4e7a5c9617919b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 26 Jun 2023 10:52:12 -0400
Subject: [PATCH 037/247] make handling of masses consistent and simplify code

---
 src/EXTRA-COMPUTE/compute_stress_mop.cpp      | 37 +++++++---------
 .../compute_stress_mop_profile.cpp            | 44 +++++++------------
 2 files changed, 31 insertions(+), 50 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index 98e3bf7043..aa50f39ab9 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -432,16 +432,14 @@ void ComputeStressMop::compute_pairs()
           fi[1] = atom->f[i][1];
           fi[2] = atom->f[i][2];
 
-          //coordinates at t-dt (based on Velocity-Verlet alg.)
-          if (rmass) {
-            xj[0] = xi[0]-vi[0]*dt+fi[0]/2.0/rmass[i]*dt*dt*ftm2v;
-            xj[1] = xi[1]-vi[1]*dt+fi[1]/2.0/rmass[i]*dt*dt*ftm2v;
-            xj[2] = xi[2]-vi[2]*dt+fi[2]/2.0/rmass[i]*dt*dt*ftm2v;
-          } else {
-            xj[0] = xi[0]-vi[0]*dt+fi[0]/2.0/mass[itype]*dt*dt*ftm2v;
-            xj[1] = xi[1]-vi[1]*dt+fi[1]/2.0/mass[itype]*dt*dt*ftm2v;
-            xj[2] = xi[2]-vi[2]*dt+fi[2]/2.0/mass[itype]*dt*dt*ftm2v;
-          }
+          const double imass = (rmass) ? rmass[i] : mass[itype];
+          const double iterm = 0.5/imass*dt*ftm2v;
+
+          // coordinates at t-dt (based on Velocity-Verlet alg.)
+
+          xj[0] = xi[0]-vi[0]*dt+fi[0]*iterm*dt;
+          xj[1] = xi[1]-vi[1]*dt+fi[1]*iterm*dt;
+          xj[2] = xi[2]-vi[2]*dt+fi[2]*iterm*dt;
 
           // because LAMMPS does not put atoms back in the box
           // at each timestep, must check atoms going through the
@@ -453,23 +451,18 @@ void ComputeStressMop::compute_pairs()
           if (((xi[dir]-pos_temp)*(xj[dir]-pos_temp)) < 0) {
 
             // sgn = copysign(1.0,vi[dir]-vcm[dir]);
+
             sgn = copysign(1.0,vi[dir]);
 
             // approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
             double vcross[3];
-            if (rmass) {
-              vcross[0] = vi[0]-fi[0]/rmass[i]/2.0*ftm2v*dt;
-              vcross[1] = vi[1]-fi[1]/rmass[i]/2.0*ftm2v*dt;
-              vcross[2] = vi[2]-fi[2]/rmass[i]/2.0*ftm2v*dt;
-            } else {
-              vcross[0] = vi[0]-fi[0]/mass[itype]/2.0*ftm2v*dt;
-              vcross[1] = vi[1]-fi[1]/mass[itype]/2.0*ftm2v*dt;
-              vcross[2] = vi[2]-fi[2]/mass[itype]/2.0*ftm2v*dt;
-            }
+            vcross[0] = vi[0]-fi[0]*iterm;
+            vcross[1] = vi[1]-fi[1]*iterm;
+            vcross[2] = vi[2]-fi[2]*iterm;
 
-            values_local[m] += mass[itype]*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
-            values_local[m+1] += mass[itype]*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
-            values_local[m+2] += mass[itype]*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
+            values_local[m] += imass*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
+            values_local[m+1] += imass*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
+            values_local[m+2] += imass*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
           }
         }
       }
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index 1f1dc30733..12a02cbe63 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -435,16 +435,14 @@ void ComputeStressMopProfile::compute_pairs()
           fi[1] = atom->f[i][1];
           fi[2] = atom->f[i][2];
 
-          //coordinates at t-dt (based on Velocity-Verlet alg.)
-          if (rmass) {
-            xj[0] = xi[0]-vi[0]*dt+fi[0]/2/rmass[i]*dt*dt*ftm2v;
-            xj[1] = xi[1]-vi[1]*dt+fi[1]/2/rmass[i]*dt*dt*ftm2v;
-            xj[2] = xi[2]-vi[2]*dt+fi[2]/2/rmass[i]*dt*dt*ftm2v;
-          } else {
-            xj[0] = xi[0]-vi[0]*dt+fi[0]/2/mass[itype]*dt*dt*ftm2v;
-            xj[1] = xi[1]-vi[1]*dt+fi[1]/2/mass[itype]*dt*dt*ftm2v;
-            xj[2] = xi[2]-vi[2]*dt+fi[2]/2/mass[itype]*dt*dt*ftm2v;
-          }
+          const double imass = (rmass) ? rmass[i] : mass[itype];
+          const double iterm = 0.5/imass*dt*ftm2v;
+
+          // coordinates at t-dt (based on Velocity-Verlet alg.)
+
+          xj[0] = xi[0]-vi[0]*dt+fi[0]*iterm*dt;
+          xj[1] = xi[1]-vi[1]*dt+fi[1]*iterm*dt;
+          xj[2] = xi[2]-vi[2]*dt+fi[2]*iterm*dt;
 
           for (ibin = 0; ibin < nbins; ibin++) {
             pos = coord[ibin][0];
@@ -454,26 +452,16 @@ void ComputeStressMopProfile::compute_pairs()
 
               sgn = copysign(1.0,vi[dir]);
 
-              //approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
-              if (rmass) {
-                double vcross[3];
-                vcross[0] = vi[0]-fi[0]/rmass[i]/2*ftm2v*dt;
-                vcross[1] = vi[1]-fi[1]/rmass[i]/2*ftm2v*dt;
-                vcross[2] = vi[2]-fi[2]/rmass[i]/2*ftm2v*dt;
+              // approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
 
-                values_local[ibin][m] += rmass[i]*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
-                values_local[ibin][m+1] += rmass[i]*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
-                values_local[ibin][m+2] += rmass[i]*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
-              } else {
-                double vcross[3];
-                vcross[0] = vi[0]-fi[0]/mass[itype]/2*ftm2v*dt;
-                vcross[1] = vi[1]-fi[1]/mass[itype]/2*ftm2v*dt;
-                vcross[2] = vi[2]-fi[2]/mass[itype]/2*ftm2v*dt;
+              double vcross[3];
+              vcross[0] = vi[0]-fi[0]*iterm;
+              vcross[1] = vi[1]-fi[1]*iterm;
+              vcross[2] = vi[2]-fi[2]*iterm;
 
-                values_local[ibin][m] += mass[itype]*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
-                values_local[ibin][m+1] += mass[itype]*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
-                values_local[ibin][m+2] += mass[itype]*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
-              }
+              values_local[ibin][m] += imass*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
+              values_local[ibin][m+1] += imass*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
+              values_local[ibin][m+2] += imass*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
             }
           }
         }

From d4e705b0598dc6489b9dffeb6533599a7371a005 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 26 Jun 2023 10:59:03 -0400
Subject: [PATCH 038/247] enable and apply clang-format

---
 src/EXTRA-COMPUTE/compute_stress_mop.cpp      | 308 ++++++++++--------
 .../compute_stress_mop_profile.cpp            | 269 ++++++++-------
 2 files changed, 314 insertions(+), 263 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index aa50f39ab9..fc9de602a7 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -41,11 +41,9 @@ using namespace LAMMPS_NS;
 enum { X, Y, Z };
 enum { TOTAL, CONF, KIN, PAIR, BOND, ANGLE };
 
-// clang-format off
 /* ---------------------------------------------------------------------- */
 
-ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
 {
   if (narg < 6) utils::missing_cmd_args(FLERR, "compute stress/mop", error);
 
@@ -54,37 +52,40 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) :
 
   // set compute mode and direction of plane(s) for pressure calculation
 
-  if (strcmp(arg[3],"x") == 0) {
+  if (strcmp(arg[3], "x") == 0) {
     dir = X;
-  } else if (strcmp(arg[3],"y") == 0) {
+  } else if (strcmp(arg[3], "y") == 0) {
     dir = Y;
-  } else if (strcmp(arg[3],"z") == 0) {
+  } else if (strcmp(arg[3], "z") == 0) {
     dir = Z;
-  } else error->all(FLERR,"Illegal compute stress/mop command");
+  } else
+    error->all(FLERR, "Illegal compute stress/mop command");
 
   // Position of the plane
 
-  if (strcmp(arg[4],"lower") == 0) {
+  if (strcmp(arg[4], "lower") == 0) {
     pos = domain->boxlo[dir];
-  } else if (strcmp(arg[4],"upper") == 0) {
+  } else if (strcmp(arg[4], "upper") == 0) {
     pos = domain->boxhi[dir];
-  } else if (strcmp(arg[4],"center") == 0) {
-    pos = 0.5*(domain->boxlo[dir]+domain->boxhi[dir]);
-  } else pos = utils::numeric(FLERR,arg[4],false,lmp);
+  } else if (strcmp(arg[4], "center") == 0) {
+    pos = 0.5 * (domain->boxlo[dir] + domain->boxhi[dir]);
+  } else
+    pos = utils::numeric(FLERR, arg[4], false, lmp);
 
   // plane inside the box
+
   if ((pos > domain->boxhi[dir]) || (pos < domain->boxlo[dir])) {
     error->warning(FLERR, "The specified initial plane lies outside of the simulation box");
     double dx[3] = {0.0, 0.0, 0.0};
-    dx[dir] = pos - 0.5*(domain->boxhi[dir] + domain->boxlo[dir]);
+    dx[dir] = pos - 0.5 * (domain->boxhi[dir] + domain->boxlo[dir]);
     domain->minimum_image(dx[0], dx[1], dx[2]);
-    pos = 0.5*(domain->boxhi[dir] + domain->boxlo[dir]) + dx[dir];
+    pos = 0.5 * (domain->boxhi[dir] + domain->boxlo[dir]) + dx[dir];
 
     if ((pos > domain->boxhi[dir]) || (pos < domain->boxlo[dir]))
       error->all(FLERR, "Plane for compute stress/mop is out of bounds");
   }
 
-  if (pos < (domain->boxlo[dir]+domain->prd_half[dir])) {
+  if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
     pos1 = pos + domain->prd[dir];
   } else {
     pos1 = pos - domain->prd[dir];
@@ -92,52 +93,53 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) :
 
   // parse values until one isn't recognized
 
-  which = new int[3*(narg-5)];
+  which = new int[3 * (narg - 5)];
   nvalues = 0;
   int i;
 
-  int iarg=5;
+  int iarg = 5;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"conf") == 0) {
-      for (i=0; i<3; i++) {
+    if (strcmp(arg[iarg], "conf") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = CONF;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"kin") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "kin") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = KIN;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"total") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "total") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = TOTAL;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"pair") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "pair") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = PAIR;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"bond") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "bond") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = BOND;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"angle") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "angle") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = ANGLE;
         nvalues++;
       }
-    } else error->all(FLERR, "Illegal compute stress/mop command"); //break;
+    } else
+      error->all(FLERR, "Illegal compute stress/mop command");    //break;
 
     iarg++;
   }
 
-  // Error checks
+  // Error checks:
+
   // 3D only
 
-  if (domain->dimension != 3)
-    error->all(FLERR, "Compute stress/mop requires a 3d system");
+  if (domain->dimension != 3) error->all(FLERR, "Compute stress/mop requires a 3d system");
 
   // orthogonal simulation box
   if (domain->triclinic != 0)
@@ -153,18 +155,17 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) :
 
   // this fix produces a global vector
 
-  memory->create(vector,nvalues,"stress/mop:vector");
-  memory->create(values_local,nvalues,"stress/mop:values_local");
-  memory->create(values_global,nvalues,"stress/mop:values_global");
-  memory->create(bond_local,nvalues,"stress/mop:bond_local");
-  memory->create(bond_global,nvalues,"stress/mop:bond_global");
-  memory->create(angle_local,nvalues,"stress/mop:angle_local");
-  memory->create(angle_global,nvalues,"stress/mop:angle_global");
+  memory->create(vector, nvalues, "stress/mop:vector");
+  memory->create(values_local, nvalues, "stress/mop:values_local");
+  memory->create(values_global, nvalues, "stress/mop:values_global");
+  memory->create(bond_local, nvalues, "stress/mop:bond_local");
+  memory->create(bond_global, nvalues, "stress/mop:bond_global");
+  memory->create(angle_local, nvalues, "stress/mop:angle_local");
+  memory->create(angle_global, nvalues, "stress/mop:angle_global");
   size_vector = nvalues;
 
   vector_flag = 1;
   extvector = 0;
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -196,8 +197,8 @@ void ComputeStressMop::init()
 
   area = 1;
   int i;
-  for (i=0; i<3; i++) {
-    if (i!=dir) area = area*domain->prd[i];
+  for (i = 0; i < 3; i++) {
+    if (i != dir) area = area * domain->prd[i];
   }
 
   // Timestep Value
@@ -212,10 +213,9 @@ void ComputeStressMop::init()
 
   // This compute requires a pair style with pair_single method implemented
 
-  if (!force->pair)
-    error->all(FLERR,"No pair style is defined for compute stress/mop");
+  if (!force->pair) error->all(FLERR, "No pair style is defined for compute stress/mop");
   if (force->pair->single_enable == 0)
-    error->all(FLERR,"Pair style does not support compute stress/mop");
+    error->all(FLERR, "Pair style does not support compute stress/mop");
 
   // Errors
 
@@ -227,21 +227,23 @@ void ComputeStressMop::init()
     if (force->angle) {
       if (force->angle->born_matrix_enable == 0) {
         if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
-          error->all(FLERR,"compute stress/mop does not account for angle potentials");
+          error->all(FLERR, "compute stress/mop does not account for angle potentials");
       } else {
-         angleflag = 1;
+        angleflag = 1;
       }
     }
     if (force->dihedral) {
-      if ((strcmp(force->dihedral_style, "zero") != 0) && (strcmp(force->dihedral_style, "none") != 0))
-        error->all(FLERR,"compute stress/mop does not account for dihedral potentials");
+      if ((strcmp(force->dihedral_style, "zero") != 0) &&
+          (strcmp(force->dihedral_style, "none") != 0))
+        error->all(FLERR, "compute stress/mop does not account for dihedral potentials");
     }
     if (force->improper) {
-      if ((strcmp(force->improper_style, "zero") != 0) && (strcmp(force->improper_style, "none") != 0))
-        error->all(FLERR,"compute stress/mop does not account for improper potentials");
+      if ((strcmp(force->improper_style, "zero") != 0) &&
+          (strcmp(force->improper_style, "none") != 0))
+        error->all(FLERR, "compute stress/mop does not account for improper potentials");
     }
     if (force->kspace)
-      error->warning(FLERR,"compute stress/mop does not account for kspace contributions");
+      error->warning(FLERR, "compute stress/mop does not account for kspace contributions");
   }
 
   // need an occasional half neighbor list
@@ -255,7 +257,6 @@ void ComputeStressMop::init_list(int /* id */, NeighList *ptr)
   list = ptr;
 }
 
-
 /* ----------------------------------------------------------------------
    compute output vector
    ------------------------------------------------------------------------- */
@@ -264,38 +265,43 @@ void ComputeStressMop::compute_vector()
 {
   invoked_array = update->ntimestep;
 
-  //Compute pressures on separate procs
+  // Compute pressures on separate procs
+
   compute_pairs();
 
   // sum pressure contributions over all procs
-  MPI_Allreduce(values_local,values_global,nvalues,MPI_DOUBLE,MPI_SUM,world);
+
+  MPI_Allreduce(values_local, values_global, nvalues, MPI_DOUBLE, MPI_SUM, world);
+
+  // Compute bond contribution on separate procs
 
   if (bondflag) {
-    //Compute bond contribution on separate procs
     compute_bonds();
   } else {
-    for (int i=0; i<nvalues; i++) bond_local[i] = 0.0;
+    for (int i = 0; i < nvalues; i++) bond_local[i] = 0.0;
   }
 
   // sum bond contribution over all procs
-  MPI_Allreduce(bond_local,bond_global,nvalues,MPI_DOUBLE,MPI_SUM,world);
+
+  MPI_Allreduce(bond_local, bond_global, nvalues, MPI_DOUBLE, MPI_SUM, world);
+
+  // Compute angle contribution on separate procs
 
   if (angleflag) {
-    //Compute angle contribution on separate procs
     compute_angles();
   } else {
-    for (int i=0; i<nvalues; i++) angle_local[i] = 0.0;
+    for (int i = 0; i < nvalues; i++) angle_local[i] = 0.0;
   }
 
   // sum angle contribution over all procs
-  MPI_Allreduce(angle_local,angle_global,nvalues,MPI_DOUBLE,MPI_SUM,world);
 
-  for (int m=0; m<nvalues; m++) {
+  MPI_Allreduce(angle_local, angle_global, nvalues, MPI_DOUBLE, MPI_SUM, world);
+
+  for (int m = 0; m < nvalues; m++) {
     vector[m] = values_global[m] + bond_global[m] + angle_global[m];
   }
 }
 
-
 /*------------------------------------------------------------------------
   compute pressure contribution of local proc
   -------------------------------------------------------------------------*/
@@ -303,10 +309,10 @@ void ComputeStressMop::compute_vector()
 void ComputeStressMop::compute_pairs()
 
 {
-  int i,j,m,ii,jj,inum,jnum,itype,jtype;
-  double delx,dely,delz;
-  double rsq,fpair,factor_coul,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, m, ii, jj, inum, jnum, itype, jtype;
+  double delx, dely, delz;
+  double rsq, fpair, factor_coul, factor_lj;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   double *mass = atom->mass;
   double *rmass = atom->rmass;
@@ -317,7 +323,6 @@ void ComputeStressMop::compute_pairs()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-
   // zero out arrays for one sample
 
   for (i = 0; i < nvalues; i++) values_local[i] = 0.0;
@@ -373,7 +378,7 @@ void ComputeStressMop::compute_pairs()
           delx = xi[0] - xj[0];
           dely = xi[1] - xj[1];
           delz = xi[2] - xj[2];
-          rsq = delx*delx + dely*dely + delz*delz;
+          rsq = delx * delx + dely * dely + delz * delz;
           jtype = type[j];
           if (rsq >= cutsq[itype][jtype]) continue;
 
@@ -381,29 +386,29 @@ void ComputeStressMop::compute_pairs()
 
             //check if ij pair is across plane, add contribution to pressure
             if (((xi[dir] > pos) && (xj[dir] < pos)) || ((xi[dir] > pos1) && (xj[dir] < pos1))) {
-              pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
-              values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p;
-              values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p;
-              values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p;
-            } else if (((xi[dir] < pos) && (xj[dir] > pos)) || ((xi[dir] < pos1) && (xj[dir] > pos1))) {
-              pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
-              values_local[m] -= fpair*(xi[0]-xj[0])/area*nktv2p;
-              values_local[m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p;
-              values_local[m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p;
+              pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
+              values_local[m] += fpair * (xi[0] - xj[0]) / area * nktv2p;
+              values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
+              values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
+            } else if (((xi[dir] < pos) && (xj[dir] > pos)) ||
+                       ((xi[dir] < pos1) && (xj[dir] > pos1))) {
+              pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
+              values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p;
+              values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p;
+              values_local[m + 2] -= fpair * (xi[2] - xj[2]) / area * nktv2p;
             }
           } else {
             if (((xi[dir] > pos) && (xj[dir] < pos)) || ((xi[dir] > pos1) && (xj[dir] < pos1))) {
-              pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
-              values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p;
-              values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p;
-              values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p;
+              pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
+              values_local[m] += fpair * (xi[0] - xj[0]) / area * nktv2p;
+              values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
+              values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
             }
           }
         }
       }
     }
 
-
     // Compute kinetic contribution to pressure
     // counts local particles transfers across the plane
 
@@ -413,56 +418,61 @@ void ComputeStressMop::compute_pairs()
       for (int i = 0; i < nlocal; i++) {
 
         // skip if I is not in group
+
         if (mask[i] & groupbit) {
 
           itype = type[i];
 
-          //coordinates at t
+          // coordinates at t
+
           xi[0] = atom->x[i][0];
           xi[1] = atom->x[i][1];
           xi[2] = atom->x[i][2];
 
-          //velocities at t
+          // velocities at t
+
           vi[0] = atom->v[i][0];
           vi[1] = atom->v[i][1];
           vi[2] = atom->v[i][2];
 
-          //forces at t
+          // forces at t
+
           fi[0] = atom->f[i][0];
           fi[1] = atom->f[i][1];
           fi[2] = atom->f[i][2];
 
           const double imass = (rmass) ? rmass[i] : mass[itype];
-          const double iterm = 0.5/imass*dt*ftm2v;
+          const double iterm = 0.5 / imass * dt * ftm2v;
 
           // coordinates at t-dt (based on Velocity-Verlet alg.)
 
-          xj[0] = xi[0]-vi[0]*dt+fi[0]*iterm*dt;
-          xj[1] = xi[1]-vi[1]*dt+fi[1]*iterm*dt;
-          xj[2] = xi[2]-vi[2]*dt+fi[2]*iterm*dt;
+          xj[0] = xi[0] - vi[0] * dt + fi[0] * iterm * dt;
+          xj[1] = xi[1] - vi[1] * dt + fi[1] * iterm * dt;
+          xj[2] = xi[2] - vi[2] * dt + fi[2] * iterm * dt;
 
           // because LAMMPS does not put atoms back in the box
           // at each timestep, must check atoms going through the
           // image of the plane that is closest to the box
 
-          double pos_temp = pos+copysign(1.0,domain->prd_half[dir]-pos)*domain->prd[dir];
-          if (fabs(xi[dir]-pos)<fabs(xi[dir]-pos_temp)) pos_temp = pos;
+          double pos_temp = pos + copysign(1.0, domain->prd_half[dir] - pos) * domain->prd[dir];
+          if (fabs(xi[dir] - pos) < fabs(xi[dir] - pos_temp)) pos_temp = pos;
 
-          if (((xi[dir]-pos_temp)*(xj[dir]-pos_temp)) < 0) {
+          if (((xi[dir] - pos_temp) * (xj[dir] - pos_temp)) < 0) {
 
             // sgn = copysign(1.0,vi[dir]-vcm[dir]);
 
-            sgn = copysign(1.0,vi[dir]);
+            sgn = copysign(1.0, vi[dir]);
 
             // approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
-            double vcross[3];
-            vcross[0] = vi[0]-fi[0]*iterm;
-            vcross[1] = vi[1]-fi[1]*iterm;
-            vcross[2] = vi[2]-fi[2]*iterm;
 
-            values_local[m] += imass*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
-            values_local[m+1] += imass*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
-            values_local[m+2] += imass*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
+            double vcross[3];
+            vcross[0] = vi[0] - fi[0] * iterm;
+            vcross[1] = vi[1] - fi[1] * iterm;
+            vcross[2] = vi[2] - fi[2] * iterm;
+
+            values_local[m] += imass * vcross[0] * sgn / dt / area * nktv2p / ftm2v;
+            values_local[m + 1] += imass * vcross[1] * sgn / dt / area * nktv2p / ftm2v;
+            values_local[m + 2] += imass * vcross[2] * sgn / dt / area * nktv2p / ftm2v;
           }
         }
       }
@@ -504,9 +514,11 @@ void ComputeStressMop::compute_bonds()
   double local_contribution[3] = {0.0, 0.0, 0.0};
 
   // initialization
+
   for (int i = 0; i < nvalues; i++) bond_local[i] = 0.0;
 
   // loop over all bonded atoms in the current proc
+
   for (atom1 = 0; atom1 < nlocal; atom1++) {
     if (!(mask[atom1] & groupbit)) continue;
 
@@ -534,6 +546,7 @@ void ComputeStressMop::compute_bonds()
       if (btype <= 0) continue;
 
       // minimum image of atom1 with respect to the plane of interest
+
       dx[0] = x[atom1][0];
       dx[1] = x[atom1][1];
       dx[2] = x[atom1][2];
@@ -545,6 +558,7 @@ void ComputeStressMop::compute_bonds()
       x_bond_1[dir] += pos;
 
       // minimum image of atom2 with respect to atom1
+
       dx[0] = x[atom2][0] - x_bond_1[0];
       dx[1] = x[atom2][1] - x_bond_1[1];
       dx[2] = x[atom2][2] - x_bond_1[2];
@@ -554,6 +568,7 @@ void ComputeStressMop::compute_bonds()
       x_bond_2[2] = x_bond_1[2] + dx[2];
 
       // check if the bond vector crosses the plane of interest
+
       double tau = (x_bond_1[dir] - pos) / (x_bond_1[dir] - x_bond_2[dir]);
       if ((tau <= 1) && (tau >= 0)) {
         dx[0] = x_bond_1[0] - x_bond_2[0];
@@ -563,20 +578,21 @@ void ComputeStressMop::compute_bonds()
         bond->single(btype, rsq, atom1, atom2, fpair);
 
         double sgn = copysign(1.0, x_bond_1[dir] - pos);
-        local_contribution[0] += sgn*fpair*dx[0]/area*nktv2p;
-        local_contribution[1] += sgn*fpair*dx[1]/area*nktv2p;
-        local_contribution[2] += sgn*fpair*dx[2]/area*nktv2p;
+        local_contribution[0] += sgn * fpair * dx[0] / area * nktv2p;
+        local_contribution[1] += sgn * fpair * dx[1] / area * nktv2p;
+        local_contribution[2] += sgn * fpair * dx[2] / area * nktv2p;
       }
     }
   }
 
   // loop over the keywords and if necessary add the bond contribution
+
   int m = 0;
-  while (m<nvalues) {
+  while (m < nvalues) {
     if (which[m] == CONF || which[m] == TOTAL || which[m] == BOND) {
       bond_local[m] = local_contribution[0];
-      bond_local[m+1] = local_contribution[1];
-      bond_local[m+2] = local_contribution[2];
+      bond_local[m + 1] = local_contribution[1];
+      bond_local[m + 2] = local_contribution[2];
     }
     m += 3;
   }
@@ -623,6 +639,7 @@ void ComputeStressMop::compute_angles()
   double local_contribution[3] = {0.0, 0.0, 0.0};
 
   // initialization
+
   for (int i = 0; i < nvalues; i++) angle_local[i] = 0.0;
 
   for (atom2 = 0; atom2 < nlocal; atom2++) {
@@ -656,6 +673,7 @@ void ComputeStressMop::compute_angles()
       if (atype <= 0) continue;
 
       // minimum image of atom1 with respect to the plane of interest
+
       dx[0] = x[atom1][0];
       dx[1] = x[atom1][1];
       dx[2] = x[atom1][2];
@@ -665,7 +683,9 @@ void ComputeStressMop::compute_angles()
       x_angle_left[1] = dx[1];
       x_angle_left[2] = dx[2];
       x_angle_left[dir] += pos;
+
       // minimum image of atom2 with respect to atom1
+
       dx_left[0] = x[atom2][0] - x_angle_left[0];
       dx_left[1] = x[atom2][1] - x_angle_left[1];
       dx_left[2] = x[atom2][2] - x_angle_left[2];
@@ -675,6 +695,7 @@ void ComputeStressMop::compute_angles()
       x_angle_middle[2] = x_angle_left[2] + dx_left[2];
 
       // minimum image of atom3 with respect to atom2
+
       dx_right[0] = x[atom3][0] - x_angle_middle[0];
       dx_right[1] = x[atom3][1] - x_angle_middle[1];
       dx_right[2] = x[atom3][2] - x_angle_middle[2];
@@ -684,70 +705,83 @@ void ComputeStressMop::compute_angles()
       x_angle_right[2] = x_angle_middle[2] + dx_right[2];
 
       // check if any bond vector crosses the plane of interest
+
       double tau_right = (x_angle_right[dir] - pos) / (x_angle_right[dir] - x_angle_middle[dir]);
       double tau_left = (x_angle_middle[dir] - pos) / (x_angle_middle[dir] - x_angle_left[dir]);
-      bool right_cross = ((tau_right >=0) && (tau_right  <= 1));
-      bool left_cross = ((tau_left >=0) && (tau_left <= 1));
+      bool right_cross = ((tau_right >= 0) && (tau_right <= 1));
+      bool left_cross = ((tau_left >= 0) && (tau_left <= 1));
 
       // no bonds crossing the plane
+
       if (!right_cross && !left_cross) continue;
 
       // compute the cos(theta) of the angle
-      r1 = sqrt(dx_left[0]*dx_left[0] + dx_left[1]*dx_left[1] + dx_left[2]*dx_left[2]);
-      r2 = sqrt(dx_right[0]*dx_right[0] + dx_right[1]*dx_right[1] + dx_right[2]*dx_right[2]);
-      cos_theta = -(dx_right[0]*dx_left[0] + dx_right[1]*dx_left[1] + dx_right[2]*dx_left[2])/(r1*r2);
 
-      if (cos_theta >  1.0) cos_theta = 1.0;
+      r1 = sqrt(dx_left[0] * dx_left[0] + dx_left[1] * dx_left[1] + dx_left[2] * dx_left[2]);
+      r2 = sqrt(dx_right[0] * dx_right[0] + dx_right[1] * dx_right[1] + dx_right[2] * dx_right[2]);
+      cos_theta =
+          -(dx_right[0] * dx_left[0] + dx_right[1] * dx_left[1] + dx_right[2] * dx_left[2]) /
+          (r1 * r2);
+
+      if (cos_theta > 1.0) cos_theta = 1.0;
       if (cos_theta < -1.0) cos_theta = -1.0;
 
       // The method returns derivative with regards to cos(theta)
+
       angle->born_matrix(atype, atom1, atom2, atom3, duang, du2ang);
+
       // only right bond crossing the plane
-      if (right_cross && !left_cross)
-      {
+
+      if (right_cross && !left_cross) {
         double sgn = copysign(1.0, x_angle_right[dir] - pos);
-        dcos_theta[0] = sgn*(dx_right[0]*cos_theta/r2 + dx_left[0]/r1)/r2;
-        dcos_theta[1] = sgn*(dx_right[1]*cos_theta/r2 + dx_left[1]/r1)/r2;
-        dcos_theta[2] = sgn*(dx_right[2]*cos_theta/r2 + dx_left[2]/r1)/r2;
+        dcos_theta[0] = sgn * (dx_right[0] * cos_theta / r2 + dx_left[0] / r1) / r2;
+        dcos_theta[1] = sgn * (dx_right[1] * cos_theta / r2 + dx_left[1] / r1) / r2;
+        dcos_theta[2] = sgn * (dx_right[2] * cos_theta / r2 + dx_left[2] / r1) / r2;
       }
 
       // only left bond crossing the plane
-      if (!right_cross && left_cross)
-      {
+
+      if (!right_cross && left_cross) {
         double sgn = copysign(1.0, x_angle_left[dir] - pos);
-        dcos_theta[0] = -sgn*(dx_left[0]*cos_theta/r1 + dx_right[0]/r2)/r1;
-        dcos_theta[1] = -sgn*(dx_left[1]*cos_theta/r1 + dx_right[1]/r2)/r1;
-        dcos_theta[2] = -sgn*(dx_left[2]*cos_theta/r1 + dx_right[2]/r2)/r1;
+        dcos_theta[0] = -sgn * (dx_left[0] * cos_theta / r1 + dx_right[0] / r2) / r1;
+        dcos_theta[1] = -sgn * (dx_left[1] * cos_theta / r1 + dx_right[1] / r2) / r1;
+        dcos_theta[2] = -sgn * (dx_left[2] * cos_theta / r1 + dx_right[2] / r2) / r1;
       }
 
       // both bonds crossing the plane
-      if (right_cross && left_cross)
-      {
+
+      if (right_cross && left_cross) {
+
         // due to right bond
+
         double sgn = copysign(1.0, x_angle_middle[dir] - pos);
-        dcos_theta[0] = -sgn*(dx_right[0]*cos_theta/r2 + dx_left[0]/r1)/r2;
-        dcos_theta[1] = -sgn*(dx_right[1]*cos_theta/r2 + dx_left[1]/r1)/r2;
-        dcos_theta[2] = -sgn*(dx_right[2]*cos_theta/r2 + dx_left[2]/r1)/r2;
+        dcos_theta[0] = -sgn * (dx_right[0] * cos_theta / r2 + dx_left[0] / r1) / r2;
+        dcos_theta[1] = -sgn * (dx_right[1] * cos_theta / r2 + dx_left[1] / r1) / r2;
+        dcos_theta[2] = -sgn * (dx_right[2] * cos_theta / r2 + dx_left[2] / r1) / r2;
 
         // due to left bond
-        dcos_theta[0] += sgn*(dx_left[0]*cos_theta/r1 + dx_right[0]/r2)/r1;
-        dcos_theta[1] += sgn*(dx_left[1]*cos_theta/r1 + dx_right[1]/r2)/r1;
-        dcos_theta[2] += sgn*(dx_left[2]*cos_theta/r1 + dx_right[2]/r2)/r1;
+
+        dcos_theta[0] += sgn * (dx_left[0] * cos_theta / r1 + dx_right[0] / r2) / r1;
+        dcos_theta[1] += sgn * (dx_left[1] * cos_theta / r1 + dx_right[1] / r2) / r1;
+        dcos_theta[2] += sgn * (dx_left[2] * cos_theta / r1 + dx_right[2] / r2) / r1;
       }
 
       // final contribution of the given angle term
-      local_contribution[0] += duang*dcos_theta[0]/area*nktv2p;
-      local_contribution[1] += duang*dcos_theta[1]/area*nktv2p;
-      local_contribution[2] += duang*dcos_theta[2]/area*nktv2p;
+
+      local_contribution[0] += duang * dcos_theta[0] / area * nktv2p;
+      local_contribution[1] += duang * dcos_theta[1] / area * nktv2p;
+      local_contribution[2] += duang * dcos_theta[2] / area * nktv2p;
     }
   }
+
   // loop over the keywords and if necessary add the angle contribution
+
   int m = 0;
   while (m < nvalues) {
     if (which[m] == CONF || which[m] == TOTAL || which[m] == ANGLE) {
       angle_local[m] = local_contribution[0];
-      angle_local[m+1] = local_contribution[1];
-      angle_local[m+2] = local_contribution[2];
+      angle_local[m + 1] = local_contribution[1];
+      angle_local[m + 2] = local_contribution[2];
     }
     m += 3;
   }
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index 12a02cbe63..cc201fdbaa 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -41,11 +41,10 @@ enum { X, Y, Z };
 enum { LOWER, CENTER, UPPER, COORD };
 enum { TOTAL, CONF, KIN, PAIR, BOND };
 
-// clang-format off
 /* ---------------------------------------------------------------------- */
 
 ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+    Compute(lmp, narg, arg)
 {
   if (narg < 7) utils::missing_cmd_args(FLERR, "compute stress/mop/profile", error);
 
@@ -53,58 +52,64 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
 
   // set compute mode and direction of plane(s) for pressure calculation
 
-  if (strcmp(arg[3],"x") == 0) {
+  if (strcmp(arg[3], "x") == 0) {
     dir = X;
-  } else if (strcmp(arg[3],"y") == 0) {
+  } else if (strcmp(arg[3], "y") == 0) {
     dir = Y;
-  } else if (strcmp(arg[3],"z") == 0) {
+  } else if (strcmp(arg[3], "z") == 0) {
     dir = Z;
-  } else error->all(FLERR,"Illegal compute stress/mop/profile command");
+  } else
+    error->all(FLERR, "Illegal compute stress/mop/profile command");
 
   // bin parameters
 
-  if (strcmp(arg[4],"lower") == 0) originflag = LOWER;
-  else if (strcmp(arg[4],"center") == 0) originflag = CENTER;
-  else if (strcmp(arg[4],"upper") == 0) originflag = UPPER;
-  else originflag = COORD;
-  if (originflag == COORD) origin = utils::numeric(FLERR,arg[4],false,lmp);
-  delta = utils::numeric(FLERR,arg[5],false,lmp);
-  invdelta = 1.0/delta;
+  if (strcmp(arg[4], "lower") == 0)
+    originflag = LOWER;
+  else if (strcmp(arg[4], "center") == 0)
+    originflag = CENTER;
+  else if (strcmp(arg[4], "upper") == 0)
+    originflag = UPPER;
+  else
+    originflag = COORD;
+  if (originflag == COORD) origin = utils::numeric(FLERR, arg[4], false, lmp);
+  delta = utils::numeric(FLERR, arg[5], false, lmp);
+  invdelta = 1.0 / delta;
 
   // parse values until one isn't recognized
 
-  which = new int[3*(narg-6)];
+  which = new int[3 * (narg - 6)];
   nvalues = 0;
   int i;
 
-  int iarg=6;
+  int iarg = 6;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"conf") == 0) {
-      for (i=0; i<3; i++) {
+    if (strcmp(arg[iarg], "conf") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = CONF;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"kin") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "kin") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = KIN;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"total") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "total") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = TOTAL;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"pair") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "pair") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = PAIR;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"bond") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "bond") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = BOND;
         nvalues++;
       }
-    } else error->all(FLERR, "Illegal compute stress/mop/profile command"); //break;
+    } else
+      error->all(FLERR, "Illegal compute stress/mop/profile command");    //break;
 
     iarg++;
   }
@@ -136,7 +141,7 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
 
   // this fix produces a global array
 
-  memory->create(array,nbins,1+nvalues,"stress/mop/profile:array");
+  memory->create(array, nbins, 1 + nvalues, "stress/mop/profile:array");
   size_array_rows = nbins;
   size_array_cols = 1 + nvalues;
 
@@ -173,47 +178,49 @@ void ComputeStressMopProfile::init()
 
   area = 1;
   int i;
-  for (i=0; i<3; i++) {
-    if (i!=dir) area = area*domain->prd[i];
+  for (i = 0; i < 3; i++) {
+    if (i != dir) area = area * domain->prd[i];
   }
 
   // timestep Value
 
   dt = update->dt;
 
-  // Error check
+  // Error checks:
+
   // Compute stress/mop/profile requires fixed simulation box
 
   if (domain->box_change_size || domain->box_change_shape || domain->deform_flag)
     error->all(FLERR, "Compute stress/mop/profile requires a fixed simulation box");
 
-  //This compute requires a pair style with pair_single method implemented
+  // This compute requires a pair style with pair_single method implemented
 
-  if (!force->pair)
-    error->all(FLERR,"No pair style is defined for compute stress/mop/profile");
+  if (!force->pair) error->all(FLERR, "No pair style is defined for compute stress/mop/profile");
   if (force->pair->single_enable == 0)
-    error->all(FLERR,"Pair style does not support compute stress/mop/profile");
+    error->all(FLERR, "Pair style does not support compute stress/mop/profile");
 
   // Errors
 
   if (comm->me == 0) {
 
-    //Compute stress/mop/profile only accounts for pair interactions.
+    // Compute stress/mop/profile only accounts for pair interactions.
     // issue an error if any intramolecular potential or Kspace is defined.
 
     if (force->bond) bondflag = 1;
 
     if (force->angle)
       if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
-        error->all(FLERR,"compute stress/mop/profile does not account for angle potentials");
+        error->all(FLERR, "compute stress/mop/profile does not account for angle potentials");
     if (force->dihedral)
-      if ((strcmp(force->dihedral_style, "zero") != 0) && (strcmp(force->dihedral_style, "none") != 0))
-        error->all(FLERR,"compute stress/mop/profile does not account for dihedral potentials");
+      if ((strcmp(force->dihedral_style, "zero") != 0) &&
+          (strcmp(force->dihedral_style, "none") != 0))
+        error->all(FLERR, "compute stress/mop/profile does not account for dihedral potentials");
     if (force->improper)
-      if ((strcmp(force->improper_style, "zero") != 0) && (strcmp(force->improper_style, "none") != 0))
-        error->all(FLERR,"compute stress/mop/profile does not account for improper potentials");
+      if ((strcmp(force->improper_style, "zero") != 0) &&
+          (strcmp(force->improper_style, "none") != 0))
+        error->all(FLERR, "compute stress/mop/profile does not account for improper potentials");
     if (force->kspace)
-      error->warning(FLERR,"compute stress/mop/profile does not account for kspace contributions");
+      error->warning(FLERR, "compute stress/mop/profile does not account for kspace contributions");
   }
 
   // need an occasional half neighbor list
@@ -228,7 +235,6 @@ void ComputeStressMopProfile::init_list(int /* id */, NeighList *ptr)
   list = ptr;
 }
 
-
 /* ----------------------------------------------------------------------
    compute output array
    ------------------------------------------------------------------------- */
@@ -237,39 +243,41 @@ void ComputeStressMopProfile::compute_array()
 {
   invoked_array = update->ntimestep;
 
-  //Compute pressures on separate procs
+  // Compute pressures on separate procs
+
   compute_pairs();
 
   // sum pressure contributions over all procs
-  MPI_Allreduce(&values_local[0][0],&values_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world);
+
+  MPI_Allreduce(&values_local[0][0], &values_global[0][0], nbins * nvalues, MPI_DOUBLE, MPI_SUM,
+                world);
+
+  // Compute bond contribution on separate procs
 
   if (bondflag) {
-    //Compute bond contribution on separate procs
     compute_bonds();
   } else {
     for (int m = 0; m < nbins; m++) {
-      for (int i = 0; i < nvalues; i++) {
-        bond_local[m][i] = 0.0;
-      }
+      for (int i = 0; i < nvalues; i++) { bond_local[m][i] = 0.0; }
     }
   }
 
   // sum bond contribution over all procs
-  MPI_Allreduce(&bond_local[0][0],&bond_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world);
 
-  for (int ibin=0; ibin<nbins; ibin++) {
+  MPI_Allreduce(&bond_local[0][0], &bond_global[0][0], nbins * nvalues, MPI_DOUBLE, MPI_SUM, world);
+
+  for (int ibin = 0; ibin < nbins; ibin++) {
     array[ibin][0] = coord[ibin][0];
 
     int mo = 1;
     int m = 0;
     while (m < nvalues) {
-      array[ibin][m+mo] = values_global[ibin][m] + bond_global[ibin][m];
+      array[ibin][m + mo] = values_global[ibin][m] + bond_global[ibin][m];
       m++;
     }
   }
 }
 
-
 /*------------------------------------------------------------------------
   compute pressure contribution of local proc
   -------------------------------------------------------------------------*/
@@ -277,11 +285,11 @@ void ComputeStressMopProfile::compute_array()
 void ComputeStressMopProfile::compute_pairs()
 
 {
-  int i,j,m,ii,jj,inum,jnum,itype,jtype,ibin;
-  double delx,dely,delz;
-  double rsq,fpair,factor_coul,factor_lj;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  double pos,pos1;
+  int i, j, m, ii, jj, inum, jnum, itype, jtype, ibin;
+  double delx, dely, delz;
+  double rsq, fpair, factor_coul, factor_lj;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+  double pos, pos1;
 
   double *mass = atom->mass;
   double *rmass = atom->rmass;
@@ -292,8 +300,8 @@ void ComputeStressMopProfile::compute_pairs()
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
 
-
   // zero out arrays for one sample
+
   for (m = 0; m < nbins; m++) {
     for (i = 0; i < nvalues; i++) values_local[m][i] = 0.0;
   }
@@ -351,53 +359,51 @@ void ComputeStressMopProfile::compute_pairs()
           delx = xi[0] - xj[0];
           dely = xi[1] - xj[1];
           delz = xi[2] - xj[2];
-          rsq = delx*delx + dely*dely + delz*delz;
+          rsq = delx * delx + dely * dely + delz * delz;
           jtype = type[j];
           if (rsq >= cutsq[itype][jtype]) continue;
 
           if (newton_pair || j < nlocal) {
 
-            for (ibin=0;ibin<nbins;ibin++) {
+            for (ibin = 0; ibin < nbins; ibin++) {
               pos = coord[ibin][0];
               pos1 = coordp[ibin][0];
 
-              //check if ij pair is across plane, add contribution to pressure
+              // check if ij pair is across plane, add contribution to pressure
 
-              if ( ((xi[dir]>pos) && (xj[dir]<pos))
-                   || ((xi[dir]>pos1) && (xj[dir]<pos1))) {
+              if (((xi[dir] > pos) && (xj[dir] < pos)) || ((xi[dir] > pos1) && (xj[dir] < pos1))) {
 
-                pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
+                pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
 
-                values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p;
-                values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p;
-                values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p;
+                values_local[ibin][m] += fpair * (xi[0] - xj[0]) / area * nktv2p;
+                values_local[ibin][m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
+                values_local[ibin][m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
 
-              } else if ( ((xi[dir]<pos) && (xj[dir]>pos))
-                          || ((xi[dir]<pos1) && (xj[dir]>pos1))) {
+              } else if (((xi[dir] < pos) && (xj[dir] > pos)) ||
+                         ((xi[dir] < pos1) && (xj[dir] > pos1))) {
 
-                pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
+                pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
 
-                values_local[ibin][m] -= fpair*(xi[0]-xj[0])/area*nktv2p;
-                values_local[ibin][m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p;
-                values_local[ibin][m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p;
+                values_local[ibin][m] -= fpair * (xi[0] - xj[0]) / area * nktv2p;
+                values_local[ibin][m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p;
+                values_local[ibin][m + 2] -= fpair * (xi[2] - xj[2]) / area * nktv2p;
               }
             }
           } else {
 
-            for (ibin=0;ibin<nbins;ibin++) {
+            for (ibin = 0; ibin < nbins; ibin++) {
               pos = coord[ibin][0];
               pos1 = coordp[ibin][0];
 
               //check if ij pair is across plane, add contribution to pressure
 
-              if ( ((xi[dir]>pos) && (xj[dir]<pos))
-                   || ((xi[dir]>pos1) && (xj[dir]<pos1))) {
+              if (((xi[dir] > pos) && (xj[dir] < pos)) || ((xi[dir] > pos1) && (xj[dir] < pos1))) {
 
-                pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
+                pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
 
-                values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p;
-                values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p;
-                values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p;
+                values_local[ibin][m] += fpair * (xi[0] - xj[0]) / area * nktv2p;
+                values_local[ibin][m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
+                values_local[ibin][m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
               }
             }
           }
@@ -420,54 +426,57 @@ void ComputeStressMopProfile::compute_pairs()
 
           itype = type[i];
 
-          //coordinates at t
+          // coordinates at t
+
           xi[0] = atom->x[i][0];
           xi[1] = atom->x[i][1];
           xi[2] = atom->x[i][2];
 
-          //velocities at t
+          // velocities at t
+
           vi[0] = atom->v[i][0];
           vi[1] = atom->v[i][1];
           vi[2] = atom->v[i][2];
 
-          //forces at t
+          // forces at t
+
           fi[0] = atom->f[i][0];
           fi[1] = atom->f[i][1];
           fi[2] = atom->f[i][2];
 
           const double imass = (rmass) ? rmass[i] : mass[itype];
-          const double iterm = 0.5/imass*dt*ftm2v;
+          const double iterm = 0.5 / imass * dt * ftm2v;
 
           // coordinates at t-dt (based on Velocity-Verlet alg.)
 
-          xj[0] = xi[0]-vi[0]*dt+fi[0]*iterm*dt;
-          xj[1] = xi[1]-vi[1]*dt+fi[1]*iterm*dt;
-          xj[2] = xi[2]-vi[2]*dt+fi[2]*iterm*dt;
+          xj[0] = xi[0] - vi[0] * dt + fi[0] * iterm * dt;
+          xj[1] = xi[1] - vi[1] * dt + fi[1] * iterm * dt;
+          xj[2] = xi[2] - vi[2] * dt + fi[2] * iterm * dt;
 
           for (ibin = 0; ibin < nbins; ibin++) {
             pos = coord[ibin][0];
             pos1 = coordp[ibin][0];
 
-            if (((xi[dir]-pos)*(xj[dir]-pos)*(xi[dir]-pos1)*(xj[dir]-pos1)<0)) {
+            if (((xi[dir] - pos) * (xj[dir] - pos) * (xi[dir] - pos1) * (xj[dir] - pos1) < 0)) {
 
-              sgn = copysign(1.0,vi[dir]);
+              sgn = copysign(1.0, vi[dir]);
 
               // approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.)
 
               double vcross[3];
-              vcross[0] = vi[0]-fi[0]*iterm;
-              vcross[1] = vi[1]-fi[1]*iterm;
-              vcross[2] = vi[2]-fi[2]*iterm;
+              vcross[0] = vi[0] - fi[0] * iterm;
+              vcross[1] = vi[1] - fi[1] * iterm;
+              vcross[2] = vi[2] - fi[2] * iterm;
 
-              values_local[ibin][m] += imass*vcross[0]*sgn/dt/area*nktv2p/ftm2v;
-              values_local[ibin][m+1] += imass*vcross[1]*sgn/dt/area*nktv2p/ftm2v;
-              values_local[ibin][m+2] += imass*vcross[2]*sgn/dt/area*nktv2p/ftm2v;
+              values_local[ibin][m] += imass * vcross[0] * sgn / dt / area * nktv2p / ftm2v;
+              values_local[ibin][m + 1] += imass * vcross[1] * sgn / dt / area * nktv2p / ftm2v;
+              values_local[ibin][m + 2] += imass * vcross[2] * sgn / dt / area * nktv2p / ftm2v;
             }
           }
         }
       }
     }
-    m+=3;
+    m += 3;
   }
 }
 
@@ -503,16 +512,16 @@ void ComputeStressMopProfile::compute_bonds()
   double x_bond_2[3] = {0.0, 0.0, 0.0};
 
   // initialization
+
   for (int m = 0; m < nbins; m++) {
-    for (int i = 0; i < nvalues; i++) {
-      bond_local[m][i] = 0.0;
-    }
+    for (int i = 0; i < nvalues; i++) { bond_local[m][i] = 0.0; }
     local_contribution[m][0] = 0.0;
     local_contribution[m][1] = 0.0;
     local_contribution[m][2] = 0.0;
   }
 
   // loop over all bonded atoms in the current proc
+
   for (atom1 = 0; atom1 < nlocal; atom1++) {
     if (!(mask[atom1] & groupbit)) continue;
 
@@ -539,10 +548,11 @@ void ComputeStressMopProfile::compute_bonds()
       if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
       if (btype <= 0) continue;
 
-      for (int ibin = 0; ibin<nbins; ibin++) {
+      for (int ibin = 0; ibin < nbins; ibin++) {
         double pos = coord[ibin][0];
 
         // minimum image of atom1 with respect to the plane of interest
+
         dx[0] = x[atom1][0];
         dx[1] = x[atom1][1];
         dx[2] = x[atom1][2];
@@ -554,6 +564,7 @@ void ComputeStressMopProfile::compute_bonds()
         x_bond_1[dir] += pos;
 
         // minimum image of atom2 with respect to atom1
+
         dx[0] = x[atom2][0] - x_bond_1[0];
         dx[1] = x[atom2][1] - x_bond_1[1];
         dx[2] = x[atom2][2] - x_bond_1[2];
@@ -563,6 +574,7 @@ void ComputeStressMopProfile::compute_bonds()
         x_bond_2[2] = x_bond_1[2] + dx[2];
 
         // check if the bond vector crosses the plane of interest
+
         double tau = (x_bond_1[dir] - pos) / (x_bond_1[dir] - x_bond_2[dir]);
         if ((tau <= 1) && (tau >= 0)) {
           dx[0] = x_bond_1[0] - x_bond_2[0];
@@ -572,22 +584,23 @@ void ComputeStressMopProfile::compute_bonds()
           bond->single(btype, rsq, atom1, atom2, fpair);
 
           double sgn = copysign(1.0, x_bond_1[dir] - pos);
-          local_contribution[ibin][0] += sgn*fpair*dx[0]/area*nktv2p;
-          local_contribution[ibin][1] += sgn*fpair*dx[1]/area*nktv2p;
-          local_contribution[ibin][2] += sgn*fpair*dx[2]/area*nktv2p;
+          local_contribution[ibin][0] += sgn * fpair * dx[0] / area * nktv2p;
+          local_contribution[ibin][1] += sgn * fpair * dx[1] / area * nktv2p;
+          local_contribution[ibin][2] += sgn * fpair * dx[2] / area * nktv2p;
         }
       }
     }
   }
 
   // loop over the keywords and if necessary add the bond contribution
+
   int m = 0;
   while (m < nvalues) {
     if ((which[m] == CONF) || (which[m] == TOTAL) || (which[m] == BOND)) {
       for (int ibin = 0; ibin < nbins; ibin++) {
         bond_local[ibin][m] = local_contribution[ibin][0];
-        bond_local[ibin][m+1] = local_contribution[ibin][1];
-        bond_local[ibin][m+2] = local_contribution[ibin][2];
+        bond_local[ibin][m + 1] = local_contribution[ibin][1];
+        bond_local[ibin][m + 2] = local_contribution[ibin][2];
       }
     }
     m += 3;
@@ -601,47 +614,51 @@ void ComputeStressMopProfile::compute_bonds()
 
 void ComputeStressMopProfile::setup_bins()
 {
-  int i,n;
+  int i, n;
   double lo = 0.0, hi = 0.0;
 
-  double *boxlo,*boxhi;
+  double *boxlo, *boxhi;
   boxlo = domain->boxlo;
   boxhi = domain->boxhi;
 
-  if (originflag == LOWER) origin = boxlo[dir];
-  else if (originflag == UPPER) origin = boxhi[dir];
+  if (originflag == LOWER)
+    origin = boxlo[dir];
+  else if (originflag == UPPER)
+    origin = boxhi[dir];
   else if (originflag == CENTER)
     origin = 0.5 * (boxlo[dir] + boxhi[dir]);
 
   if (origin < boxlo[dir]) {
-    error->all(FLERR,"Origin of bins for compute stress/mop/profile is out of bounds" );
+    error->all(FLERR, "Origin of bins for compute stress/mop/profile is out of bounds");
   } else {
-    n = static_cast<int> ((origin - boxlo[dir]) * invdelta);
-    lo = origin - n*delta;
+    n = static_cast<int>((origin - boxlo[dir]) * invdelta);
+    lo = origin - n * delta;
   }
   if (origin < boxhi[dir]) {
-    n = static_cast<int> ((boxhi[dir] - origin) * invdelta);
-    hi = origin + n*delta;
+    n = static_cast<int>((boxhi[dir] - origin) * invdelta);
+    hi = origin + n * delta;
   } else {
-    error->all(FLERR,"Origin of bins for compute stress/mop/profile is out of bounds" );
+    error->all(FLERR, "Origin of bins for compute stress/mop/profile is out of bounds");
   }
 
   offset = lo;
-  nbins = static_cast<int> ((hi-lo) * invdelta + 1.5);
+  nbins = static_cast<int>((hi - lo) * invdelta + 1.5);
 
-  //allocate bin arrays
-  memory->create(coord,nbins,1,"stress/mop/profile:coord");
-  memory->create(coordp,nbins,1,"stress/mop/profile:coordp");
-  memory->create(values_local,nbins,nvalues,"stress/mop/profile:values_local");
-  memory->create(values_global,nbins,nvalues,"stress/mop/profile:values_global");
-  memory->create(bond_local,nbins,nvalues,"stress/mop/profile:bond_local");
-  memory->create(bond_global,nbins,nvalues,"stress/mop/profile:bond_global");
-  memory->create(local_contribution,nbins,3,"stress/mop/profile:local_contribution");
+  // allocate bin arrays
+
+  memory->create(coord, nbins, 1, "stress/mop/profile:coord");
+  memory->create(coordp, nbins, 1, "stress/mop/profile:coordp");
+  memory->create(values_local, nbins, nvalues, "stress/mop/profile:values_local");
+  memory->create(values_global, nbins, nvalues, "stress/mop/profile:values_global");
+  memory->create(bond_local, nbins, nvalues, "stress/mop/profile:bond_local");
+  memory->create(bond_global, nbins, nvalues, "stress/mop/profile:bond_global");
+  memory->create(local_contribution, nbins, 3, "stress/mop/profile:local_contribution");
 
   // set bin coordinates
+
   for (i = 0; i < nbins; i++) {
-    coord[i][0] = offset + i*delta;
-    if (coord[i][0] < (domain->boxlo[dir]+domain->prd_half[dir])) {
+    coord[i][0] = offset + i * delta;
+    if (coord[i][0] < (domain->boxlo[dir] + domain->prd_half[dir])) {
       coordp[i][0] = coord[i][0] + domain->prd[dir];
     } else {
       coordp[i][0] = coord[i][0] - domain->prd[dir];

From 46a9f0a08c4e9d5a7777015f68ce57ca5a18e306 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 26 Jun 2023 11:08:04 -0700
Subject: [PATCH 039/247] change QM Python wrappers to use ENERGY instead of PE
 as MDI command

---
 examples/QUANTUM/LATTE/latte_mdi.py   | 6 +++---
 examples/QUANTUM/NWChem/nwchem_mdi.py | 6 +++---
 examples/QUANTUM/PySCF/pyscf_mdi.py   | 6 +++---
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py
index 0170feee1f..ba1a83120a 100644
--- a/examples/QUANTUM/LATTE/latte_mdi.py
+++ b/examples/QUANTUM/LATTE/latte_mdi.py
@@ -153,7 +153,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT",">LATTICE_FORCES")
   mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -232,10 +232,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
   
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
     
   elif command == "<FORCES":
     evaluate()
diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py
index 170a15c732..ceb67aefdf 100644
--- a/examples/QUANTUM/NWChem/nwchem_mdi.py
+++ b/examples/QUANTUM/NWChem/nwchem_mdi.py
@@ -159,7 +159,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT",">LATTICE_FORCES")
   #mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -236,10 +236,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
   
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
     
   elif command == "<FORCES":
     evaluate()
diff --git a/examples/QUANTUM/PySCF/pyscf_mdi.py b/examples/QUANTUM/PySCF/pyscf_mdi.py
index b48d9ae598..4272ee9c1f 100644
--- a/examples/QUANTUM/PySCF/pyscf_mdi.py
+++ b/examples/QUANTUM/PySCF/pyscf_mdi.py
@@ -189,7 +189,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT","<LATTICE_FORCES")
   #mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -262,10 +262,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
 
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
 
   elif command == "<FORCES":
     evaluate()

From c3321039386ec9c3fd93ae1e66402affd360756c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 26 Jun 2023 15:20:29 -0400
Subject: [PATCH 040/247] make short read detection bugfix work in parallel

---
 src/utils.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index eee1d5dd46..dd18c4406d 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -290,8 +290,9 @@ int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, char *buffer, in
   }
 
   int n = strlen(buffer);
+  if (nlines != mylines) n = 0;
   MPI_Bcast(&n, 1, MPI_INT, 0, comm);
-  if ((n == 0) || (nlines != mylines)) return 1;
+  if (n == 0) return 1;
   MPI_Bcast(buffer, n + 1, MPI_CHAR, 0, comm);
   return 0;
 }

From c347de78501d7e9693842559c37e22e17f0bf6a1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 26 Jun 2023 16:12:15 -0400
Subject: [PATCH 041/247] improve error messages

---
 src/create_bonds.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 5355ce2b7c..fa063c7dc6 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -49,7 +49,7 @@ void CreateBonds::command(int narg, char **arg)
   if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR, "Cannot use create_bonds with non-molecular system");
 
-  if (narg < 4) error->all(FLERR, "Illegal create_bonds command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "create_bonds", error);
 
   // parse args
 
@@ -58,38 +58,38 @@ void CreateBonds::command(int narg, char **arg)
   int iarg = 0;
   if (strcmp(arg[0], "many") == 0) {
     style = MANY;
-    if (narg != 6) error->all(FLERR, "Illegal create_bonds command");
+    if (narg != 6) error->all(FLERR, "No optional keywords allowed with create_bonds many");
     igroup = group->find(arg[1]);
-    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds group ID");
+    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds first group ID {}",arg[1]);
     group1bit = group->bitmask[igroup];
     igroup = group->find(arg[2]);
-    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds group ID");
+    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds second group ID {}", arg[2]);
     group2bit = group->bitmask[igroup];
     btype = utils::inumeric(FLERR, arg[3], false, lmp);
     rmin = utils::numeric(FLERR, arg[4], false, lmp);
     rmax = utils::numeric(FLERR, arg[5], false, lmp);
-    if (rmin > rmax) error->all(FLERR, "Illegal create_bonds command");
+    if (rmin > rmax) error->all(FLERR, "Inconsistent cutoffs for create_bonds many");
     iarg = 6;
   } else if (strcmp(arg[0], "single/bond") == 0) {
     style = SBOND;
     btype = utils::inumeric(FLERR, arg[1], false, lmp);
     batom1 = utils::tnumeric(FLERR, arg[2], false, lmp);
     batom2 = utils::tnumeric(FLERR, arg[3], false, lmp);
-    if (batom1 == batom2) error->all(FLERR, "Illegal create_bonds command");
+    if (batom1 == batom2) error->all(FLERR, "Bond atoms must be different");
     iarg = 4;
   } else if (strcmp(arg[0], "single/angle") == 0) {
     style = SANGLE;
-    if (narg < 5) error->all(FLERR, "Illegal create_bonds command");
+    if (narg < 5) utils::missing_cmd_args(FLERR, "create_bonds single/angle", error);
     atype = utils::inumeric(FLERR, arg[1], false, lmp);
     aatom1 = utils::tnumeric(FLERR, arg[2], false, lmp);
     aatom2 = utils::tnumeric(FLERR, arg[3], false, lmp);
     aatom3 = utils::tnumeric(FLERR, arg[4], false, lmp);
     if ((aatom1 == aatom2) || (aatom1 == aatom3) || (aatom2 == aatom3))
-      error->all(FLERR, "Illegal create_bonds command");
+      error->all(FLERR, "Angle atoms must be different");
     iarg = 5;
   } else if (strcmp(arg[0], "single/dihedral") == 0) {
     style = SDIHEDRAL;
-    if (narg < 6) error->all(FLERR, "Illegal create_bonds command");
+    if (narg < 6) utils::missing_cmd_args(FLERR, "create_bonds single/dihedral", error);
     dtype = utils::inumeric(FLERR, arg[1], false, lmp);
     datom1 = utils::tnumeric(FLERR, arg[2], false, lmp);
     datom2 = utils::tnumeric(FLERR, arg[3], false, lmp);
@@ -101,7 +101,7 @@ void CreateBonds::command(int narg, char **arg)
     iarg = 6;
   } else if (strcmp(arg[0], "single/improper") == 0) {
     style = SIMPROPER;
-    if (narg < 6) error->all(FLERR, "Illegal create_bonds command");
+    if (narg < 6) utils::missing_cmd_args(FLERR, "create_bonds single/improper", error);
     dtype = utils::inumeric(FLERR, arg[1], false, lmp);
     datom1 = utils::tnumeric(FLERR, arg[2], false, lmp);
     datom2 = utils::tnumeric(FLERR, arg[3], false, lmp);

From 906eecdbd7346b2921b01ec9f998f18e1c8886f0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 27 Jun 2023 17:53:06 -0400
Subject: [PATCH 042/247] clarify the temperature computation in compute temp

---
 doc/src/compute_temp.rst                    | 28 +++++++++++++--------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 19 insertions(+), 10 deletions(-)

diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index 8f6f9f225f..e081280496 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -37,20 +37,24 @@ The temperature is calculated by the formula
 
 .. math::
 
-   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+   T  = \frac{2 E_\mathrm{kin}}{N_\mathrm{DOF} k_B} \quad \mathrm{with} \quad
+   E_\mathrm{kin} = \sum^{N_\mathrm{atoms}}_{i=1} \frac{1}{2} m_i v^2_i \quad \mathrm{and} \quad
+   N_\mathrm{DOF} = n_\mathrm{dim} N_\mathrm{atoms} - n_\mathrm{dim} - N_\mathrm{fix DOFs}
 
-where KE = total kinetic energy of the group of atoms (sum of
-:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the
-simulation, :math:`N` is the number of atoms in the group, :math:`k_B`
-is the Boltzmann constant, and :math:`T` is the absolute temperature.
+where :math:`E_\mathrm{kin}` is the total kinetic energy of the group of
+atoms, :math:`n_\mathrm{dim}` is the dimensionality of the simulation
+(i.e. either 2 or 3), :math:`N_\mathrm{atoms}` is the number of atoms in
+the group, :math:`N_\mathrm{fix DOFs}` is the number of degrees of
+freedom removed by fix commands (see below), :math:`k_B` is the
+Boltzmann constant, and :math:`T` is the resulting computed temperature.
 
 A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that :math:`v^2` is replaced by :math:`v_x
-v_y` for the :math:`xy` component, and so on.  The six components of
-the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`,
-:math:`xz`, :math:`yz`.
+tensor.  The formula for the components of the tensor is the same as the
+above expression for :math:`E_\mathrm{kin}`, except that :math:`v_i^2` is
+replaced by :math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on.
+The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -62,6 +66,10 @@ constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
 *extra* option of the :doc:`compute_modify <compute_modify>` command.
+By default this *extra* component is initialized to
+:math:`n_\mathrm{dim}` (as shown in the formula above) to represent the
+degrees of freedom removed from a system due to its translation
+invariance due to periodic boundary conditions.
 
 A compute of this style with the ID of "thermo_temp" is created when
 LAMMPS starts up, as if this command were in the input script:
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 5791288a06..a68cd2714f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1559,6 +1559,7 @@ intramolecular
 ints
 inumeric
 inv
+invariance
 invariants
 inversed
 invertible

From a4cba99ff9851e5279e2521a45f2ce1e1d5dc2ca Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 27 Jun 2023 23:55:57 -0500
Subject: [PATCH 043/247] Attempted to update slabcorr() in pppm/dielectric

---
 src/DIELECTRIC/fix_polarize_bem_icc.cpp | 2 ++
 src/DIELECTRIC/pppm_dielectric.cpp      | 6 +++---
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/DIELECTRIC/fix_polarize_bem_icc.cpp b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
index 2b5664e4f5..4dc7dd2669 100644
--- a/src/DIELECTRIC/fix_polarize_bem_icc.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_icc.cpp
@@ -455,6 +455,7 @@ void FixPolarizeBEMICC::set_dielectric_params(double ediff, double emean, double
   double *ed = atom->ed;
   double *em = atom->em;
   double *q = atom->q;
+  double *q_scaled = atom->q_scaled;
   double *epsilon = atom->epsilon;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
@@ -466,6 +467,7 @@ void FixPolarizeBEMICC::set_dielectric_params(double ediff, double emean, double
       if (areai > 0) area[i] = areai;
       if (epsiloni > 0) epsilon[i] = epsiloni;
       if (set_charge) q[i] = qvalue;
+      q_scaled[i] = q[i] / epsilon[i];
     }
   }
 }
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index b9ae1d65ff..e308cb0826 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -575,7 +575,7 @@ void PPPMDielectric::slabcorr()
   int nlocal = atom->nlocal;
 
   double dipole = 0.0;
-  for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
+  for (int i = 0; i < nlocal; i++) dipole += eps[i]*q[i]*x[i][2];
 
   // sum local contributions to get global dipole moment
 
@@ -588,7 +588,7 @@ void PPPMDielectric::slabcorr()
   double dipole_r2 = 0.0;
   if (eflag_atom || fabs(qsum) > SMALL) {
     for (int i = 0; i < nlocal; i++)
-      dipole_r2 += q[i]*x[i][2]*x[i][2];
+      dipole_r2 += eps[i]*q[i]*x[i][2]*x[i][2];
 
     // sum local contributions
 
@@ -621,6 +621,6 @@ void PPPMDielectric::slabcorr()
 
   for (int i = 0; i < nlocal; i++) {
     f[i][2] += ffact * eps[i]*q[i]*(dipole_all - qsum*x[i][2]);
-    efield[i][2] += ffact * eps[i]*(dipole_all - qsum*x[i][2]);
+    efield[i][2] += ffact * (dipole_all - qsum*x[i][2]);
   }
 }

From 5d027fc92c66e9875c165355f094dfac3adab74c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Jun 2023 09:50:27 -0400
Subject: [PATCH 044/247] error out when many bonds creation cutoff is larger
 than periodic domain

---
 src/create_bonds.cpp | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index fa063c7dc6..2960eda766 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -60,7 +60,7 @@ void CreateBonds::command(int narg, char **arg)
     style = MANY;
     if (narg != 6) error->all(FLERR, "No optional keywords allowed with create_bonds many");
     igroup = group->find(arg[1]);
-    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds first group ID {}",arg[1]);
+    if (igroup == -1) error->all(FLERR, "Cannot find create_bonds first group ID {}", arg[1]);
     group1bit = group->bitmask[igroup];
     igroup = group->find(arg[2]);
     if (igroup == -1) error->all(FLERR, "Cannot find create_bonds second group ID {}", arg[2]);
@@ -197,6 +197,10 @@ void CreateBonds::many()
   if (rmax > neighbor->cutneighmin && comm->me == 0)
     error->warning(FLERR, "Create_bonds max distance > minimum neighbor cutoff");
 
+  if ((domain->xperiodic && (rmax > domain->xprd)) ||
+      (domain->yperiodic && (rmax > domain->yprd)) || (domain->zperiodic && (rmax > domain->zprd)))
+    error->all(FLERR, "Bond creation cutoff is larger than periodic domain");
+
   // require special_bonds 1-2 weights = 0.0 and KSpace = nullptr
   // so that already bonded atom pairs do not appear in neighbor list
   // otherwise with newton_bond = 1,
@@ -205,7 +209,7 @@ void CreateBonds::many()
 
   if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0.0)
     error->all(FLERR, "Create_bonds command requires special_bonds 1-2 weights be 0.0");
-  if (force->kspace) error->all(FLERR, "Create_bonds command requires no kspace_style be defined");
+  if (force->kspace) error->all(FLERR, "Create_bonds command is incompatible with Kspace styles");
 
   // setup domain, communication and neighboring
   // acquire ghosts and build standard neighbor lists

From a50993dac1255e3fb39e7d2436c69f9a34d38581 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Jun 2023 10:06:31 -0400
Subject: [PATCH 045/247] update docs for create_bonds

---
 doc/src/create_bonds.rst | 45 ++++++++++++++++++++++++----------------
 1 file changed, 27 insertions(+), 18 deletions(-)

diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst
index d520f1a88e..53a9a1ca50 100644
--- a/doc/src/create_bonds.rst
+++ b/doc/src/create_bonds.rst
@@ -86,19 +86,20 @@ data file for a complex system of molecules.
 
 .. note::
 
-   If the system has no bonds (angles, dihedrals, impropers) to begin with,
-   or if more bonds per atom are being added than currently exist, then you
-   must ensure that the number of bond types and the maximum number of
-   bonds per atom are set to large enough values, and similarly for
-   angles, dihedrals, and impropers, otherwise an error may occur when too many
-   bonds (angles, dihedrals, impropers) are added to an atom.  If the
-   :doc:`read_data <read_data>` command is used to define the system, these
-   parameters can be set via the "bond types" and "extra bond per atom"
-   fields in the header section of the data file.  If the
-   :doc:`create_box <create_box>` command is used to define the system,
-   these two parameters can be set via its optional *bond/types* and
-   *extra/bond/per/atom* arguments, and similarly for angles, dihedrals, and
-   impropers.  See the doc pages for these two commands for details.
+   If the system has no bonds (angles, dihedrals, impropers) to begin
+   with, or if more bonds per atom are being added than currently exist,
+   then you must ensure that the number of bond types and the maximum
+   number of bonds per atom are set to large enough values, and
+   similarly for angles, dihedrals, impropers, and special neighbors,
+   otherwise an error may occur when too many bonds (angles, dihedrals,
+   impropers) are added to an atom.  If the :doc:`read_data <read_data>`
+   command is used to define the system, these parameters can be set via
+   its optional *extra/bond/types*, *extra/bond/per/atom*, and similar
+   keywords to the command.  If the :doc:`create_box <create_box>`
+   command is used to define the system, these two parameters can be set
+   via its optional *bond/types* and *extra/bond/per/atom* arguments,
+   and similarly for angles, dihedrals, and impropers.  See the
+   corresponding documentation pages for these two commands for details.
 
 ----------
 
@@ -112,7 +113,7 @@ For a bond to be created, an :math:`I,J` pair of atoms must be a distance
 :math:`D` apart such that :math:`r_\text{min} \le D \le r_\text{max}`.
 
 The following settings must have been made in an input script before
-this style is used:
+the *many* style is used:
 
 * special_bonds weight for 1--2 interactions must be 0.0
 * a :doc:`pair_style <pair_style>` must be defined
@@ -121,10 +122,13 @@ this style is used:
   skin :math:`\ge r_\text{max}`
 
 These settings are required so that a neighbor list can be created to
-search for nearby atoms.  Pairs of atoms that are already bonded
-cannot appear in the neighbor list, to avoid creation of duplicate
-bonds.  The neighbor list for all atom type pairs must also extend to
-a distance that encompasses the *rmax* for new bonds to create.
+search for nearby atoms.  Pairs of atoms that are already bonded cannot
+appear in the neighbor list, to avoid creation of duplicate bonds.  The
+neighbor list for all atom type pairs must also extend to a distance
+that encompasses the *rmax* for new bonds to create.  When using
+periodic boundary conditions, the box length in each periodic dimension
+must be larger than *rmax*, so that no bonds are created between the
+system and its own periodic image.
 
 .. note::
 
@@ -219,6 +223,11 @@ This command cannot be used with molecular systems defined using
 molecule template files via the :doc:`molecule <molecule>` and
 :doc:`atom_style template <atom_style>` commands.
 
+For style *many*, no :doc:`kspace style <kspace_style>` must be
+defined. Also, the *rmax* value must be smaller than any periodic box
+length and the neighbor list cutoff (largest pair cutoff plus neighbor
+skin).
+
 Related commands
 """"""""""""""""
 

From b0b26d9d3a329c76b6ca8d9d164b28f9d597645e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 07:32:52 -0400
Subject: [PATCH 046/247] silence compiler warning

---
 src/lammps.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/lammps.cpp b/src/lammps.cpp
index 956793c20a..9ac4c98bc3 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -135,7 +135,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   // append git descriptor info to update string when compiling development or maintenance version
 
   std::string update_string = UPDATE_STRING;
-  if (has_git_info() && (update_string == " - Development") || (update_string == " - Maintenance"))
+  if (has_git_info() && ((update_string == " - Development") || (update_string == " - Maintenance")))
     update_string += fmt::format(" - {}", git_descriptor());
 
   external_comm = 0;

From 14462d8f8064884452b3ca3904b3c2ed58920eef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 16:13:16 -0400
Subject: [PATCH 047/247] join strings

---
 src/neighbor.cpp | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 006101da64..23b4b9984e 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -839,8 +839,7 @@ int Neighbor::init_pair()
   if (style == Neighbor::BIN) {
     for (i = 0; i < nrequest; i++)
       if (requests[i]->occasional && requests[i]->ghost)
-        error->all(FLERR,"Cannot request an occasional binned neighbor list "
-                   "with ghost info");
+        error->all(FLERR,"Cannot request an occasional binned neighbor list with ghost info");
   }
 
   // morph requests in various ways
@@ -2672,8 +2671,7 @@ void Neighbor::modify_params(int narg, char **arg)
                  strcmp(arg[iarg+1],"molecule/intra") == 0) {
         if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude molecule", error);
         if (atom->molecule_flag == 0)
-          error->all(FLERR,"Neigh_modify exclude molecule "
-                     "requires atom attribute molecule");
+          error->all(FLERR,"Neigh_modify exclude molecule requires atom attribute molecule");
         if (nex_mol == maxex_mol) {
           maxex_mol += EXDELTA;
           memory->grow(ex_mol_group,maxex_mol,"neigh:ex_mol_group");

From b7024288b66c3930d87b5cfc1dc825366e0a7390 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 21:20:07 -0400
Subject: [PATCH 048/247] add check to disallow custom neighbor list cutoffs
 larger than the communication cutoff.

---
 src/neighbor.cpp | 15 +++++++++++++--
 1 file changed, 13 insertions(+), 2 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 23b4b9984e..df1547e5eb 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -837,9 +837,20 @@ int Neighbor::init_pair()
   //     similar to what vanilla Nbin::coord2atom() does now in atom2bin
 
   if (style == Neighbor::BIN) {
-    for (i = 0; i < nrequest; i++)
+    for (i = 0; i < nrequest; ++i)
       if (requests[i]->occasional && requests[i]->ghost)
-        error->all(FLERR,"Cannot request an occasional binned neighbor list with ghost info");
+        error->all(FLERR, "Cannot request an occasional binned neighbor list with ghost info");
+  }
+
+  // check requests with a custom neighbor list cutoff to make sure the cutoff is within
+  // the communication cutoff.  For perpetual lists, neighbor list skin is added later.
+
+  const double comm_cutoff = comm->get_comm_cutoff();
+  for (i = 0; i < nrequest; ++i) {
+    if (requests[i]->cut) {
+      if (comm_cutoff < (requests[i]->cutoff + (requests[i]->occasional ? 0.0 : skin)))
+        error->all(FLERR, "Custom neighbor list cutoff too large for communication cutoff");
+    }
   }
 
   // morph requests in various ways

From ab1e090e0e5aff5c943e25e64bc6e320d58c70a1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 21:32:04 -0400
Subject: [PATCH 049/247] neighbor list skin is added to custom cutoff
 automatically

---
 src/KIM/pair_kim.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index ae2e6e6ea0..8ac6fe1f75 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -596,7 +596,7 @@ void PairKIM::init_style()
     if (kim_cutoff_values[i] <= neighbor->skin)
       error->all(FLERR,"Illegal neighbor request (force cutoff {:.3} <= skin {:.3})",
                  kim_cutoff_values[i], neighbor->skin);
-    req->set_cutoff(kim_cutoff_values[i] + neighbor->skin);
+    req->set_cutoff(kim_cutoff_values[i]);
   }
   // increment instance_me in case of need to change the neighbor list
   // request settings

From 02498925c57e86bbabdfc861fdf442babe10e03e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 22:07:04 -0400
Subject: [PATCH 050/247] only fail on too small periodic domain in z direction
 if 3d system.

---
 src/create_bonds.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 2960eda766..13a99a182f 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -198,7 +198,8 @@ void CreateBonds::many()
     error->warning(FLERR, "Create_bonds max distance > minimum neighbor cutoff");
 
   if ((domain->xperiodic && (rmax > domain->xprd)) ||
-      (domain->yperiodic && (rmax > domain->yprd)) || (domain->zperiodic && (rmax > domain->zprd)))
+      (domain->yperiodic && (rmax > domain->yprd)) ||
+      ((domain->dimension == 3) && domain->zperiodic && (rmax > domain->zprd)))
     error->all(FLERR, "Bond creation cutoff is larger than periodic domain");
 
   // require special_bonds 1-2 weights = 0.0 and KSpace = nullptr

From 83528f02e83cdfc84e627f7a9f4b54c766c52bcf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 29 Jun 2023 22:10:31 -0400
Subject: [PATCH 051/247] whitespace

---
 examples/balance/in.balance               | 44 ++++++-------
 examples/balance/in.balance.bond.fast     | 44 ++++++-------
 examples/balance/in.balance.bond.slow     | 44 ++++++-------
 examples/balance/in.balance.clock.dynamic | 68 ++++++++++----------
 examples/balance/in.balance.clock.static  | 62 +++++++++---------
 examples/balance/in.balance.group.dynamic | 56 ++++++++--------
 examples/balance/in.balance.group.static  | 62 +++++++++---------
 examples/balance/in.balance.kspace        | 52 +++++++--------
 examples/balance/in.balance.neigh.dynamic | 66 +++++++++----------
 examples/balance/in.balance.neigh.rcb     | 66 +++++++++----------
 examples/balance/in.balance.neigh.static  | 58 ++++++++---------
 examples/balance/in.balance.var.dynamic   | 78 +++++++++++------------
 12 files changed, 350 insertions(+), 350 deletions(-)

diff --git a/examples/balance/in.balance b/examples/balance/in.balance
index e0fb5078aa..3a1298acfd 100644
--- a/examples/balance/in.balance
+++ b/examples/balance/in.balance
@@ -2,34 +2,34 @@
 
 variable        b index 0
 
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-                
-units		lj
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
 dimension       2
-atom_style	atomic
+atom_style      atomic
 boundary        f f p
 
-lattice		hex 0.85
-region		box block 0 $x 0 $y -0.5 0.5
-create_box	1 box
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-create_atoms	1 region circle
-mass		1 1.0
+lattice         hex 0.85
+region          box block 0 $x 0 $y -0.5 0.5
+create_box      1 box
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms    1 region circle
+mass            1 1.0
 
-velocity	all create 0.5 87287 loop geom
+velocity        all create 0.5 87287 loop geom
 velocity        all set $v $w 0 sum yes
 
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
 
-fix		1 all nve
+fix             1 all nve
 
 fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
 fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@@ -49,6 +49,6 @@ fix             10 all balance 50 0.9 rcb
 #dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
 
 thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100                
+thermo          100
 
-run		10000
+run             10000
diff --git a/examples/balance/in.balance.bond.fast b/examples/balance/in.balance.bond.fast
index 3bfcea033e..ff54fb94cc 100644
--- a/examples/balance/in.balance.bond.fast
+++ b/examples/balance/in.balance.bond.fast
@@ -2,29 +2,29 @@
 
 variable        b index 0
 
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-                
-units		lj
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
 dimension       2
-atom_style	bond
+atom_style      bond
 boundary        f f p
 
-lattice		hex 0.85
-region		box block 0 $x 0 $y -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-create_atoms	1 region circle
-mass		1 1.0
+lattice         hex 0.85
+region          box block 0 $x 0 $y -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms    1 region circle
+mass            1 1.0
 
-velocity	all create 0.5 87287 loop geom
+velocity        all create 0.5 87287 loop geom
 velocity        all set $v $w 0 sum yes
 
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
 
 bond_style      harmonic
 bond_coeff      1 10.0 1.2
@@ -34,10 +34,10 @@ bond_coeff      1 10.0 1.2
 special_bonds   lj/coul 0 1 1
 create_bonds    many all all 1 1.0 1.5
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
 
-fix		1 all nve
+fix             1 all nve
 
 fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
 fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@@ -58,6 +58,6 @@ fix             10 all balance 50 0.9 rcb
 #dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
 
 thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100                
+thermo          100
 
-run		10000
+run             10000
diff --git a/examples/balance/in.balance.bond.slow b/examples/balance/in.balance.bond.slow
index 68b1110c3d..1fd4ae4c85 100644
--- a/examples/balance/in.balance.bond.slow
+++ b/examples/balance/in.balance.bond.slow
@@ -2,42 +2,42 @@
 
 variable        b index 0
 
-variable	x index 50
-variable	y index 20
-variable	d index 20
+variable        x index 50
+variable        y index 20
+variable        d index 20
 
 # careful not to slam into wall too hard
 
-variable	v index 0.3
-variable	w index 0.08
-                
-units		lj
+variable        v index 0.3
+variable        w index 0.08
+
+units           lj
 dimension       2
-atom_style	bond
+atom_style      bond
 boundary        f f p
 
-lattice		hex 0.85
-region		box block 0 $x 0 $y -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-create_atoms	1 region circle
-mass		1 1.0
+lattice         hex 0.85
+region          box block 0 $x 0 $y -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+create_atoms    1 region circle
+mass            1 1.0
 
-velocity	all create 0.5 87287 loop geom
+velocity        all create 0.5 87287 loop geom
 velocity        all set $v $w 0 sum yes
 
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
 
 bond_style      harmonic
 bond_coeff      1 10.0 1.2
 
 create_bonds    many all all 1 1.0 1.5
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
 
-fix		1 all nve
+fix             1 all nve
 
 fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
 fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
@@ -57,6 +57,6 @@ fix             10 all balance 50 0.9 rcb
 #dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
 
 thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100                
+thermo          100
 
-run		40000
+run             40000
diff --git a/examples/balance/in.balance.clock.dynamic b/examples/balance/in.balance.clock.dynamic
index a0bebd518d..aafaf34326 100644
--- a/examples/balance/in.balance.clock.dynamic
+++ b/examples/balance/in.balance.clock.dynamic
@@ -1,54 +1,54 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 10 1.0 &
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 10 1.0 &
                 weight time 1.0 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
 
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		500
-run		500
-fix		0 all balance 50 1.0 shift x 5 1.0 &
+thermo          50
+run             500
+run             500
+fix             0 all balance 50 1.0 shift x 5 1.0 &
                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
 run             500
 run             500
diff --git a/examples/balance/in.balance.clock.static b/examples/balance/in.balance.clock.static
index 6301e56fd0..519e567403 100644
--- a/examples/balance/in.balance.clock.static
+++ b/examples/balance/in.balance.clock.static
@@ -1,48 +1,48 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-variable	factor index 1.0
+variable        factor index 1.0
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
 
-group		fast type 1
-group		slow type 2
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+group           fast type 1
+group           slow type 2
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
+#dump           id all atom 50 dump.melt
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		250
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
-run		250
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
-run 		250
+thermo          50
+run             250
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+run             250
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+run             250
diff --git a/examples/balance/in.balance.group.dynamic b/examples/balance/in.balance.group.dynamic
index 3e2b44f897..04dc349197 100644
--- a/examples/balance/in.balance.group.dynamic
+++ b/examples/balance/in.balance.group.dynamic
@@ -1,47 +1,47 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-variable	factor index 1.0
+variable        factor index 1.0
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
 
-group		fast type 1
-group		slow type 2
-balance		1.0 shift x 5 1.1 &
+group           fast type 1
+group           slow type 2
+balance         1.0 shift x 5 1.1 &
                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
-fix		0 all balance 10 1.0 shift x 5 1.1 &
+fix             0 all balance 10 1.0 shift x 5 1.1 &
                 weight group 2 fast 1.0 slow ${factor}
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
+#dump           id all atom 50 dump.melt
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		250
+thermo          50
+run             250
diff --git a/examples/balance/in.balance.group.static b/examples/balance/in.balance.group.static
index 92ff3e8cb4..ad45c5381d 100644
--- a/examples/balance/in.balance.group.static
+++ b/examples/balance/in.balance.group.static
@@ -1,54 +1,54 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-variable	factor index 1.0
+variable        factor index 1.0
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
 
-balance		1.0 shift x 5 1.1 # out unweighted.txt
+balance         1.0 shift x 5 1.1 # out unweighted.txt
 
-balance		1.0 x uniform
+balance         1.0 x uniform
 
 variable        weight atom (type==1)*1.0+(type==2)*v_factor
-balance		1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
+balance         1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
 
-balance		1.0 x uniform
+balance         1.0 x uniform
 
-group		fast type 1
-group		slow type 2
-balance		1.0 shift x 5 1.1 &
+group           fast type 1
+group           slow type 2
+balance         1.0 shift x 5 1.1 &
                 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
+#dump           id all atom 50 dump.melt
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		250
+thermo          50
+run             250
diff --git a/examples/balance/in.balance.kspace b/examples/balance/in.balance.kspace
index 5a2de11c70..c89024d76f 100644
--- a/examples/balance/in.balance.kspace
+++ b/examples/balance/in.balance.kspace
@@ -1,47 +1,47 @@
 # 3d Lennard-Jones melt
 
-units		lj
-#atom_style	charge
+units           lj
+#atom_style     charge
 processors      * 1 1
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 #set type 1:2    charge 0.0
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/long/coul/long long off 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/long/coul/long long off 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
 kspace_style    pppm/disp 1.0e-4
 kspace_modify   gewald/disp 0.1
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
 
-group		fast type 1
-group		slow type 2
-fix		0 all balance 20 1.0 shift x 5 1.0 &
+group           fast type 1
+group           slow type 2
+fix             0 all balance 20 1.0 shift x 5 1.0 &
                 weight group 2 fast 1.0 slow 2.0 weight time 0.66
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
+#dump           id all atom 50 dump.melt
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		500
+thermo          50
+run             500
diff --git a/examples/balance/in.balance.neigh.dynamic b/examples/balance/in.balance.neigh.dynamic
index 395f9f37eb..9217a1c3a6 100644
--- a/examples/balance/in.balance.neigh.dynamic
+++ b/examples/balance/in.balance.neigh.dynamic
@@ -1,53 +1,53 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 5 1.0 &
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 5 1.0 &
                 weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
 
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mp4 c_p type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
+#dump           3 all movie 25 movie.mp4 c_p type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
 
-thermo		50
-run		500
-run		500
+thermo          50
+run             500
+run             500
 run             500
 run             500
 
diff --git a/examples/balance/in.balance.neigh.rcb b/examples/balance/in.balance.neigh.rcb
index 0b2ca59441..040e47fcad 100644
--- a/examples/balance/in.balance.neigh.rcb
+++ b/examples/balance/in.balance.neigh.rcb
@@ -1,53 +1,53 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-comm_style	tiled
+comm_style      tiled
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
 
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
+thermo          50
 
-run		250
+run             250
 run             250
 
diff --git a/examples/balance/in.balance.neigh.static b/examples/balance/in.balance.neigh.static
index c3c061bcbe..28fd5eaa9b 100644
--- a/examples/balance/in.balance.neigh.static
+++ b/examples/balance/in.balance.neigh.static
@@ -1,51 +1,51 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-variable	factor index 1.0
+variable        factor index 1.0
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
 
-balance		1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
+balance         1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
+#dump           id all atom 50 dump.melt
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		250 post no
-balance		1.0 shift x 10 1.0 weight neigh 0.8
+thermo          50
 run             250 post no
-balance		1.0 shift x 10 1.0 weight neigh 0.8
+balance         1.0 shift x 10 1.0 weight neigh 0.8
 run             250 post no
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+balance         1.0 shift x 10 1.0 weight neigh 0.8
+run             250 post no
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
 run             250
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
 run             250
 
diff --git a/examples/balance/in.balance.var.dynamic b/examples/balance/in.balance.var.dynamic
index 0c49106cdf..846c0c1fdb 100644
--- a/examples/balance/in.balance.var.dynamic
+++ b/examples/balance/in.balance.var.dynamic
@@ -1,65 +1,65 @@
 # 3d Lennard-Jones melt
 
-units		lj
-atom_style	atomic
+units           lj
+atom_style      atomic
 processors      * 1 1
 
-lattice		fcc 0.8442
-region		box block 0 10 0 10 0 10
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
+lattice         fcc 0.8442
+region          box block 0 10 0 10 0 10
+create_box      3 box
+create_atoms    1 box
+mass            * 1.0
 
-region		long block 3 6 0 10 0 10
+region          long block 3 6 0 10 0 10
 set             region long type 2
 
-velocity	all create 1.0 87287
+velocity        all create 1.0 87287
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
 pair_coeff      * 2 1.0 1.0 5.0
 
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
 
-group		fast type 1
-group		slow type 2
-balance		1.0 shift x 10 1.0 &
+group           fast type 1
+group           slow type 2
+balance         1.0 shift x 10 1.0 &
                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
-variable	lastweight atom c_p
+variable        lastweight atom c_p
 
-fix		0 all balance 50 1.0 shift x 10 1.0 &
+fix             0 all balance 50 1.0 shift x 10 1.0 &
                 weight var lastweight weight time 0.5 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
 
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
 
-fix		1 all nve
+fix             1 all nve
 
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
 
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
+#dump           2 all image 25 image.*.jpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
 
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
+#dump           3 all movie 25 movie.mpg type type &
+#               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
 
-thermo		50
-run		500
-run		500
+thermo          50
+run             500
+run             500
 
-balance		1.0 shift x 10 1.0 &
+balance         1.0 shift x 10 1.0 &
                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
 
-fix		0 all balance 50 1.0 shift x 5 1.0 &
+fix             0 all balance 50 1.0 shift x 5 1.0 &
                 weight var lastweight weight neigh 0.5 weight store WEIGHT
 
 run             500

From 55918ebabf2d18d43813dd5bfa81fc1a34aefb05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 30 Jun 2023 16:17:04 -0400
Subject: [PATCH 052/247] sphinx-tabs 3.4.1 is now available directly

---
 doc/utils/requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 3f7bc065d0..9c8522948b 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -2,7 +2,7 @@ Sphinx >= 5.3.0, <7.1.0
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read
-git+https://github.com/executablebooks/sphinx-tabs@v3.4.1
+sphinx-tabs>=3.4.1
 breathe
 Pygments
 six

From c1213c5222607860dda764b5915afd4d36092f35 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 30 Jun 2023 16:17:47 -0400
Subject: [PATCH 053/247] use dynamic/dof and extra/dof consistently. remove
 compatibility note in docs.

---
 doc/src/compute_modify.rst                    |  37 +++---
 doc/src/compute_rdf.rst                       |   2 +-
 doc/src/compute_temp_asphere.rst              |  49 ++++----
 doc/src/compute_temp_body.rst                 |  16 +--
 doc/src/compute_temp_drude.rst                |   3 +-
 doc/src/compute_temp_sphere.rst               |  35 +++---
 doc/src/fix_charge_regulation.rst             |   2 +-
 doc/src/fix_deposit.rst                       |  25 ++--
 doc/src/fix_evaporate.rst                     |  10 +-
 doc/src/fix_gcmc.rst                          | 114 +++++++++---------
 doc/src/fix_modify.rst                        |  33 ++---
 doc/src/fix_pour.rst                          |  22 ++--
 .../PACKAGES/atc/cauchy_born/in.flying_cube   |  16 +--
 .../PACKAGES/atc/cauchy_born/in.ftcb_constV   |  24 ++--
 examples/PACKAGES/atc/fluids/in.bar1d_fluids  |  84 ++++++-------
 examples/PACKAGES/atc/fluids/in.concentration |  76 ++++++------
 examples/PACKAGES/atc/fluids/in.shear_flow    |  64 +++++-----
 examples/PACKAGES/atc/hardy/in.eshelby_static |  42 +++----
 examples/PACKAGES/atc/hardy/in.nvt            |  26 ++--
 examples/PACKAGES/atc/thermal/in.bar1d        |  76 ++++++------
 .../PACKAGES/atc/thermal/in.bar1d_all_atoms   |  84 ++++++-------
 .../PACKAGES/atc/thermal/in.bar1d_combined    |  74 ++++++------
 examples/PACKAGES/atc/thermal/in.bar1d_flux   |  70 +++++------
 .../PACKAGES/atc/thermal/in.bar1d_frac_step   |  58 ++++-----
 examples/PACKAGES/atc/thermal/in.bar1d_hoover |  80 ++++++------
 .../PACKAGES/atc/thermal/in.bar1d_interpolate |  74 ++++++------
 examples/PACKAGES/atc/thermal/in.bar1d_lumped |  72 +++++------
 .../atc/two_temperature/in.uniform_heating    |  42 +++----
 .../PACKAGES/charge_regulation/in.chreg-acid  |   2 +-
 .../charge_regulation/in.chreg-acid-real      |  14 +--
 .../charge_regulation/in.chreg-polymer        |   2 +-
 examples/mc/in.gcmc.lj                        |  48 ++++----
 32 files changed, 688 insertions(+), 688 deletions(-)

diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst
index 2c5f7d0e8e..028eb8b66d 100644
--- a/doc/src/compute_modify.rst
+++ b/doc/src/compute_modify.rst
@@ -12,16 +12,14 @@ Syntax
 
 * compute-ID = ID of the compute to modify
 * one or more keyword/value pairs may be listed
-* keyword = *extra/dof* or *extra* or *dynamic/dof* or *dynamic*
+* keyword = *extra/dof* or *dynamic/dof*
 
   .. parsed-literal::
 
        *extra/dof* value = N
          N = # of extra degrees of freedom to subtract
-       *extra* syntax is identical to *extra/dof*, will be disabled at some point
        *dynamic/dof* value = *yes* or *no*
          yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature
-       *dynamic* syntax is identical to *dynamic/dof*, will be disabled at some point
 
 Examples
 """"""""
@@ -37,19 +35,18 @@ Description
 Modify one or more parameters of a previously defined compute.  Not
 all compute styles support all parameters.
 
-The *extra/dof* or *extra* keyword refers to how many degrees of
-freedom are subtracted (typically from :math:`3N`) as a normalizing
-factor in a temperature computation.  Only computes that compute a
-temperature use this option.  The default is 2 or 3 for :doc:`2d or 3d
-systems <dimension>` which is a correction factor for an ensemble of
-velocities with zero total linear momentum. For compute temp/partial,
-if one or more velocity components are excluded, the value used for
-*extra* is scaled accordingly. You can use a negative number for the
-*extra* parameter if you need to add degrees-of-freedom.  See the
-:doc:`compute temp/asphere <compute_temp_asphere>` command for an
-example.
+The *extra/dof* keyword refers to how many degrees of freedom are
+subtracted (typically from :math:`3N`) as a normalizing factor in a
+temperature computation.  Only computes that compute a temperature use
+this option.  The default is 2 or 3 for :doc:`2d or 3d systems
+<dimension>` which is a correction factor for an ensemble of velocities
+with zero total linear momentum. For compute temp/partial, if one or
+more velocity components are excluded, the value used for *extra/dof* is
+scaled accordingly. You can use a negative number for the *extra/dof*
+parameter if you need to add degrees-of-freedom.  See the :doc:`compute
+temp/asphere <compute_temp_asphere>` command for an example.
 
-The *dynamic/dof* or *dynamic* keyword determines whether the number
+The *dynamic/dof* keyword determines whether the number
 of atoms :math:`N` in the compute group and their associated degrees
 of freedom (DOF) are re-computed each time a temperature is computed.
 Only compute styles that calculate a temperature use this option.  By
@@ -61,12 +58,6 @@ are adding atoms or molecules to the system (see the :doc:`fix pour
 <fix_evaporate>`), then this option should be used to ensure the
 temperature is correctly normalized.
 
-.. note::
-
-   The *extra* and *dynamic* keywords should not be used as they
-   are deprecated (March 2017) and will eventually be disabled.  Instead,
-   use the equivalent *extra/dof* and *dynamic/dof* keywords.
-
 Restrictions
 """"""""""""
  none
@@ -79,5 +70,5 @@ Related commands
 Default
 """""""
 
-The option defaults are extra/dof = 2 or 3 for 2d or 3d systems and
-dynamic/dof = *no*.
+The option defaults are extra/dof = 2 or 3 for 2d or 3d systems,
+respectively, and dynamic/dof = *no*.
diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst
index 88bd7ec74c..ed73800f82 100644
--- a/doc/src/compute_rdf.rst
+++ b/doc/src/compute_rdf.rst
@@ -202,7 +202,7 @@ change from zero to one at the location of the spike in :math:`g(r)`.
    parallel efficiency and scaling. For systems, where only the type
    of atoms changes (e.g., when using :doc:`fix atom/swap <fix_atom_swap>`),
    you need to explicitly request the dynamic normalization updates
-   via :doc:`compute_modify dynamic yes <compute_modify>`
+   via :doc:`compute_modify dynamic/dof yes <compute_modify>`
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index cba52a68b4..5741db76aa 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -49,25 +49,26 @@ rotational).
 
 .. note::
 
-   This choice for degrees of freedom (DOF) assumes that all
-   finite-size aspherical or spherical particles in your model will
-   freely rotate, sampling all their rotational DOF.  It is possible to
-   use a combination of interaction potentials and fixes that induce no
-   torque or otherwise constrain some of all of your particles so that
-   this is not the case.  Then there are fewer DOF and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
-   accordingly.
+   This choice for degrees of freedom (DOF) assumes that all finite-size
+   aspherical or spherical particles in your model will freely rotate,
+   sampling all their rotational DOF.  It is possible to use a
+   combination of interaction potentials and fixes that induce no torque
+   or otherwise constrain some of all of your particles so that this is
+   not the case.  Then there are fewer DOF and you should use the
+   :doc:`compute_modify extra/dof <compute_modify>` command to adjust
+   the DOF accordingly.
 
 For example, an aspherical particle with all three of its shape
-parameters the same is a sphere.  If it does not rotate, then it
-should have 3 DOF instead of 6 in 3d (or two instead of three in 2d).
-A uniaxial aspherical particle has two of its three shape parameters the
+parameters the same is a sphere.  If it does not rotate, then it should
+have 3 DOF instead of 6 in 3d (or two instead of three in 2d).  A
+uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
 circular cross section, then it should have 5 DOF instead of 6 in 3d.
-The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model <pair_gayberne>` since there is no induced torque around the
-optical axis.  It will also be the case for biaxial ellipsoids when
-exactly two of the semiaxes have the same length and the corresponding
-relative well depths are equal.
+The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model
+<pair_gayberne>` since there is no induced torque around the optical
+axis.  It will also be the case for biaxial ellipsoids when exactly two
+of the semiaxes have the same length and the corresponding relative well
+depths are equal.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
@@ -90,15 +91,17 @@ inertia tensor are used.  The six components of the vector are ordered
 :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the *dynamic* option of the
-:doc:`compute_modify <compute_modify>` command if this is not the case.
+constant for the duration of the run; use the *dynamic/dof* option of
+the :doc:`compute_modify <compute_modify>` command if this is not the
+case.
 
-This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
-temperature of groups of atoms that include these constraints will be
-computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the *extra* option of the
-:doc:`compute_modify <compute_modify>` command.
+This compute subtracts out translational degrees-of-freedom due to fixes
+that constrain molecular motion, such as :doc:`fix shake <fix_shake>`
+and :doc:`fix rigid <fix_rigid>`.  This means the temperature of groups
+of atoms that include these constraints will be computed correctly.  If
+needed, the subtracted degrees-of-freedom can be altered using the
+*extra/dof* option of the :doc:`compute_modify <compute_modify>`
+command.
 
 See the :doc:`Howto thermostat <Howto_thermostat>` page for a
 discussion of different ways to compute temperature and perform
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index 64f5ce9a0f..f29ca5c39b 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -51,11 +51,10 @@ rotational).
    This choice for degrees of freedom (DOF) assumes that all body
    particles in your model will freely rotate, sampling all their
    rotational DOF.  It is possible to use a combination of interaction
-   potentials and fixes that induce no torque or otherwise constrain some
-   of all of your particles so that this is not the case.  Then there are
-   less DOF and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
-   accordingly.
+   potentials and fixes that induce no torque or otherwise constrain
+   some of all of your particles so that this is not the case.  Then
+   there are less DOF and you should use the :doc:`compute_modify
+   extra/dof <compute_modify>` command to adjust the DOF accordingly.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
@@ -72,15 +71,16 @@ used.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
 :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the *dynamic* option of the
-:doc:`compute_modify <compute_modify>` command if this is not the case.
+constant for the duration of the run; use the *dynamic/dof* option of
+the :doc:`compute_modify <compute_modify>` command if this is not the
+case.
 
 This compute subtracts out translational degrees-of-freedom due to
 fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>`
 and :doc:`fix rigid <fix_rigid>`.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the *extra* option of the
+be altered using the *extra/dof* option of the
 :doc:`compute_modify <compute_modify>` command.
 
 See the :doc:`Howto thermostat <Howto_thermostat>` page for a
diff --git a/doc/src/compute_temp_drude.rst b/doc/src/compute_temp_drude.rst
index 8602bc3589..be09afc6a4 100644
--- a/doc/src/compute_temp_drude.rst
+++ b/doc/src/compute_temp_drude.rst
@@ -75,7 +75,8 @@ Restrictions
 
 The number of degrees of freedom contributing to the temperature is
 assumed to be constant for the duration of the run unless the
-*fix_modify* command sets the option *dynamic yes*\ .
+:doc:`fix_modify command <fix_modify>` sets the option *dynamic/dof
+yes*\ .
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index 5c7c73a8d2..d1891f64bf 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -49,14 +49,13 @@ each has three degrees of freedom (two translational, one rotational).
 
 .. note::
 
-   This choice for degrees of freedom (DOF) assumes that all
-   finite-size spherical particles in your model will freely rotate,
-   sampling all their rotational DOF.  It is possible to use a
-   combination of interaction potentials and fixes that induce no torque
-   or otherwise constrain some of all of your particles so that this is
-   not the case.  Then there are less DOF and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
-   accordingly.
+   This choice for degrees of freedom (DOF) assumes that all finite-size
+   spherical particles in your model will freely rotate, sampling all
+   their rotational DOF.  It is possible to use a combination of
+   interaction potentials and fixes that induce no torque or otherwise
+   constrain some of all of your particles so that this is not the case.
+   Then there are less DOF and you should use the :doc:`compute_modify
+   extra/dof <compute_modify>` command to adjust the DOF accordingly.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
@@ -73,20 +72,22 @@ velocity.
 A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute.  The formula for the components of the
 tensor is the same as the above formulas, except that :math:`v^2` and
-:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y`
-for the :math:`xy` component.  The six components of the vector are ordered
-:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
+:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x
+\omega_y` for the :math:`xy` component.  The six components of the
+vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`,
+:math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
-This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
-temperature of groups of atoms that include these constraints will be
-computed correctly.  If needed, the subtracted degrees of freedom can
-be altered using the *extra* option of the
-:doc:`compute_modify <compute_modify>` command.
+This compute subtracts out translational degrees-of-freedom due to fixes
+that constrain molecular motion, such as :doc:`fix shake <fix_shake>`
+and :doc:`fix rigid <fix_rigid>`.  This means the temperature of groups
+of atoms that include these constraints will be computed correctly.  If
+needed, the subtracted degrees of freedom can be altered using the
+*extra/dof* option of the :doc:`compute_modify <compute_modify>`
+command.
 
 See the :doc:`Howto thermostat <Howto_thermostat>` page for a
 discussion of different ways to compute temperature and perform
diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst
index c1e790c691..203d40951d 100644
--- a/doc/src/fix_charge_regulation.rst
+++ b/doc/src/fix_charge_regulation.rst
@@ -171,7 +171,7 @@ Langevin thermostat:
 .. code-block:: LAMMPS
 
     compute dtemp all temp
-    compute_modify dtemp dynamic yes
+    compute_modify dtemp dynamic/dof yes
     fix fT all langevin 1.0 1.0 1.0 123
     fix_modify fT temp dtemp
 
diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst
index 7d19e93148..c8746bcf9c 100644
--- a/doc/src/fix_deposit.rst
+++ b/doc/src/fix_deposit.rst
@@ -95,10 +95,9 @@ default group "all" and the group specified in the fix deposit command
 (which can also be "all").
 
 If you are computing temperature values which include inserted
-particles, you will want to use the
-:doc:`compute_modify <compute_modify>` dynamic option, which ensures the
-current number of atoms is used as a normalizing factor each time the
-temperature is computed.
+particles, you will want to use the :doc:`compute_modify dynamic/dof yes
+<compute_modify>` option, which ensures the current number of atoms is
+used as a normalizing factor each time the temperature is computed.
 
 Care must be taken that inserted particles are not too near existing
 atoms, using the options described below.  When inserting particles
@@ -160,15 +159,17 @@ command which also appears in your input script.
 
 .. note::
 
-   If you wish the new rigid molecules (and other rigid molecules)
-   to be thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>`
-   or :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
-   "fix_modify dynamic/dof yes" command for the rigid fix.  This is to
-   inform that fix that the molecule count will vary dynamically.
+   If you wish the new rigid molecules (and other rigid molecules) to be
+   thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>` or
+   :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
+   :doc:`fix_modify dynamic/dof yes <fix_modify>` command for the rigid
+   fix.  This is to inform that fix that the molecule count will vary
+   dynamically.
 
 If you wish to insert molecules via the *mol* keyword, that will have
 their bonds or angles constrained via SHAKE, use the *shake* keyword,
-specifying as its value the ID of a separate :doc:`fix shake <fix_shake>` command which also appears in your input script.
+specifying as its value the ID of a separate :doc:`fix shake
+<fix_shake>` command which also appears in your input script.
 
 Each timestep a particle is inserted, the coordinates for its atoms
 are chosen as follows.  For insertion of individual atoms, the
@@ -268,8 +269,8 @@ units of distance or velocity.
 
    If you are monitoring the temperature of a system where the atom
    count is changing due to adding particles, you typically should use
-   the :doc:`compute_modify dynamic yes <compute_modify>` command for the
-   temperature compute you are using.
+   the :doc:`compute_modify dynamic/dof yes <compute_modify>` command
+   for the temperature compute you are using.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
diff --git a/doc/src/fix_evaporate.rst b/doc/src/fix_evaporate.rst
index 4c5ea01e13..c8e46631a3 100644
--- a/doc/src/fix_evaporate.rst
+++ b/doc/src/fix_evaporate.rst
@@ -69,14 +69,15 @@ incur overhead due to the cost of building neighbor lists.
 
    If you are monitoring the temperature of a system where the atom
    count is changing due to evaporation, you typically should use the
-   :doc:`compute_modify dynamic yes <compute_modify>` command for the
+   :doc:`compute_modify dynamic/dof yes <compute_modify>` command for the
    temperature compute you are using.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to this fix.
 
 This fix computes a global scalar, which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the cumulative
@@ -84,7 +85,8 @@ number of deleted atoms.  The scalar value calculated by this fix is
 "intensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index c348e2a44f..c0fa990d6e 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -146,8 +146,8 @@ center-of-mass is inside the specified region.
 If used with :doc:`fix nvt <fix_nh>`, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
 used in fix nvt. Otherwise, the imaginary reservoir will not be in
-thermal equilibrium with the simulation cell. Also, it is important
-that the temperature used by fix nvt be dynamic/dof, which can be
+thermal equilibrium with the simulation cell. Also, it is important that
+the temperature used by *fix nvt* is dynamically updated, which can be
 achieved as follows:
 
 .. code-block:: LAMMPS
@@ -197,15 +197,17 @@ which also appears in your input script.
 
 .. note::
 
-   If you wish the new rigid molecules (and other rigid molecules)
-   to be thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>`
-   or :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
-   "fix_modify dynamic/dof yes" command for the rigid fix.  This is to
-   inform that fix that the molecule count will vary dynamically.
+   If you wish the new rigid molecules (and other rigid molecules) to be
+   thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>` or
+   :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
+   :doc:`fix_modify dynamic/dof yes <fix_modify>` command for the rigid
+   fix.  This is to inform that fix that the molecule count will vary
+   dynamically.
 
 If you wish to insert molecules via the *mol* keyword, that will have
 their bonds or angles constrained via SHAKE, use the *shake* keyword,
-specifying as its value the ID of a separate :doc:`fix shake <fix_shake>` command which also appears in your input script.
+specifying as its value the ID of a separate :doc:`fix shake
+<fix_shake>` command which also appears in your input script.
 
 Optionally, users may specify the relative amounts of different MC
 moves using the *mcmoves* keyword. The values *Patomtrans*,
@@ -335,31 +337,30 @@ temperature.
 Some fixes have an associated potential energy. Examples of such fixes
 include: :doc:`efield <fix_efield>`, :doc:`gravity <fix_gravity>`,
 :doc:`addforce <fix_addforce>`, :doc:`langevin <fix_langevin>`,
-:doc:`restrain <fix_restrain>`,
-:doc:`temp/berendsen <fix_temp_berendsen>`,
-:doc:`temp/rescale <fix_temp_rescale>`, and :doc:`wall fixes <fix_wall>`.
-For that energy to be included in the total potential energy of the
-system (the quantity used when performing GCMC exchange and MC moves),
-you MUST enable
-the :doc:`fix_modify <fix_modify>` *energy* option for that fix.  The
-doc pages for individual :doc:`fix <fix>` commands specify if this
-should be done.
+:doc:`restrain <fix_restrain>`, :doc:`temp/berendsen
+<fix_temp_berendsen>`, :doc:`temp/rescale <fix_temp_rescale>`, and
+:doc:`wall fixes <fix_wall>`.  For that energy to be included in the
+total potential energy of the system (the quantity used when performing
+GCMC exchange and MC moves), you MUST enable the :doc:`fix_modify
+<fix_modify>` *energy* option for that fix.  The doc pages for
+individual :doc:`fix <fix>` commands specify if this should be done.
 
 Use the *charge* option to insert atoms with a user-specified point
-charge. Note that doing so will cause the system to become
-non-neutral.  LAMMPS issues a warning when using long-range
-electrostatics (kspace) with non-neutral systems. See the :doc:`compute group/group <compute_group_group>` documentation for more details
-about simulating non-neutral systems with kspace on.
+charge. Note that doing so will cause the system to become non-neutral.
+LAMMPS issues a warning when using long-range electrostatics (kspace)
+with non-neutral systems. See the :doc:`compute group/group
+<compute_group_group>` documentation for more details about simulating
+non-neutral systems with kspace on.
 
 Use of this fix typically will cause the number of atoms to fluctuate,
-therefore, you will want to use the
-:doc:`compute_modify dynamic/dof <compute_modify>` command to ensure that the
-current number of atoms is used as a normalizing factor each time
-temperature is computed. A simple example of this is:
+therefore, you will want to use the :doc:`compute_modify dynamic/dof
+<compute_modify>` command to ensure that the current number of atoms is
+used as a normalizing factor each time temperature is computed. A simple
+example of this is:
 
 .. code-block:: LAMMPS
 
-   compute_modify thermo_temp dynamic yes
+   compute_modify thermo_temp dynamic/dof yes
 
 A more complicated example is listed earlier on this page
 in the context of NVT dynamics.
@@ -369,31 +370,29 @@ in the context of NVT dynamics.
    If the density of the cell is initially very small or zero, and
    increases to a much larger density after a period of equilibration,
    then certain quantities that are only calculated once at the start
-   (kspace parameters) may no longer be accurate.  The
-   solution is to start a new simulation after the equilibrium density
-   has been reached.
+   (kspace parameters) may no longer be accurate.  The solution is to
+   start a new simulation after the equilibrium density has been
+   reached.
 
 With some pair_styles, such as :doc:`Buckingham <pair_buck>`,
-:doc:`Born-Mayer-Huggins <pair_born>` and :doc:`ReaxFF <pair_reaxff>`, two
-atoms placed close to each other may have an arbitrary large, negative
-potential energy due to the functional form of the potential.  While
-these unphysical configurations are inaccessible to typical dynamical
-trajectories, they can be generated by Monte Carlo moves. The
-*overlap_cutoff* keyword suppresses these moves by effectively
-assigning an infinite positive energy to all new configurations that
-place any pair of atoms closer than the specified overlap cutoff
-distance.
+:doc:`Born-Mayer-Huggins <pair_born>` and :doc:`ReaxFF <pair_reaxff>`,
+two atoms placed close to each other may have an arbitrary large,
+negative potential energy due to the functional form of the potential.
+While these unphysical configurations are inaccessible to typical
+dynamical trajectories, they can be generated by Monte Carlo moves. The
+*overlap_cutoff* keyword suppresses these moves by effectively assigning
+an infinite positive energy to all new configurations that place any
+pair of atoms closer than the specified overlap cutoff distance.
 
-The *max* and *min* keywords allow for the restriction of the number
-of atoms in the simulation. They automatically reject all insertion
-or deletion moves that would take the system beyond the set boundaries.
+The *max* and *min* keywords allow for the restriction of the number of
+atoms in the simulation. They automatically reject all insertion or
+deletion moves that would take the system beyond the set boundaries.
 Should the system already be beyond the boundary, only moves that bring
 the system closer to the bounds may be accepted.
 
-The *group* keyword adds all inserted atoms to the
-:doc:`group <group>` of the group-ID value. The *grouptype* keyword
-adds all inserted atoms of the specified type to the
-:doc:`group <group>` of the group-ID value.
+The *group* keyword adds all inserted atoms to the :doc:`group <group>`
+of the group-ID value. The *grouptype* keyword adds all inserted atoms
+of the specified type to the :doc:`group <group>` of the group-ID value.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@@ -446,22 +445,21 @@ called.  Reneighboring is required.
 
 Only usable for 3D simulations.
 
-Can be run in parallel, but aspects of the GCMC part will not scale
-well in parallel. Currently, molecule translations and rotations
-are not supported with more than one MPI process.
-It is still possible to do parallel molecule exchange without
-translation and rotation moves by setting MC moves to zero
-and/or by using the *mcmoves* keyword with *Pmoltrans* = *Pmolrotate* = 0 .
+This fix can be run in parallel, but aspects of the GCMC part will not
+scale well in parallel.  Currently, molecule translations and rotations
+are not supported with more than one MPI process.  It is still possible
+to do parallel molecule exchange without translation and rotation moves
+by setting MC moves to zero and/or by using the *mcmoves* keyword with
+*Pmoltrans* = *Pmolrotate* = 0 .
 
 
-When using fix gcmc in combination with fix shake or fix rigid,
-only GCMC exchange moves are supported, so the argument
-*M* must be zero.
+When using fix gcmc in combination with fix shake or fix rigid, only
+GCMC exchange moves are supported, so the argument *M* must be zero.
 
-When using fix gcmc in combination with fix rigid, deletion
-of the last remaining molecule is not allowed for technical reasons,
-and so the molecule count will never drop below 1, regardless of the
-specified chemical potential.
+When using fix gcmc in combination with fix rigid, deletion of the last
+remaining molecule is not allowed for technical reasons, and so the
+molecule count will never drop below 1, regardless of the specified
+chemical potential.
 
 Note that very lengthy simulations involving insertions/deletions of
 billions of gas molecules may run out of atom or molecule IDs and
diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst
index 175d02dd8f..265803c213 100644
--- a/doc/src/fix_modify.rst
+++ b/doc/src/fix_modify.rst
@@ -131,24 +131,24 @@ with their specified level at the beginning of a r-RESPA run.
 The *dynamic/dof* keyword determines whether the number of atoms N in
 the fix group and their associated degrees of freedom are re-computed
 each time a temperature is computed.  Only fix styles that calculate
-their own internal temperature use this option.  Currently this is
-only the :doc:`fix rigid/nvt/small <fix_rigid>` and :doc:`fix
-rigid/npt/small <fix_rigid>` commands for the purpose of
-thermostatting rigid body translation and rotation.  By default, N and
-their DOF are assumed to be constant.  If you are adding atoms or
-molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix
-deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
-expect atoms or molecules to be lost (e.g. due to exiting the
-simulation box or via :doc:`fix evaporate <fix_evaporate>`), then this
-option should be used to ensure the temperature is correctly
-normalized.
+their own internal temperature use this option.  Currently this is only
+the :doc:`fix rigid/nvt/small <fix_rigid>` and :doc:`fix rigid/npt/small
+<fix_rigid>` commands for the purpose of thermostatting rigid body
+translation and rotation.  By default, N and their DOF are assumed to be
+constant.  If you are adding atoms or molecules to the system (see the
+:doc:`fix pour <fix_pour>`, :doc:`fix deposit <fix_deposit>`, and
+:doc:`fix gcmc <fix_gcmc>` commands) or expect atoms or molecules to be
+lost (e.g. due to exiting the simulation box or via :doc:`fix evaporate
+<fix_evaporate>`), then this option should be used to ensure the
+temperature is correctly normalized.
 
 .. note::
 
-   Other thermostatting fixes, such as :doc:`fix nvt <fix_nh>`, do
-   not use the *dynamic/dof* keyword because they use a temperature
-   compute to calculate temperature.  See the :doc:`compute_modify dynamic/dof <compute_modify>` command for a similar way to ensure
-   correct temperature normalization for those thermostats.
+   Other thermostatting fixes, such as :doc:`fix nvt <fix_nh>`, do not
+   use the *dynamic/dof* keyword because they use a temperature compute
+   to calculate temperature.  See the :doc:`compute_modify dynamic/dof
+   <compute_modify>` command for a similar way to ensure correct
+   temperature normalization for those thermostats.
 
 The *bodyforces* keyword determines whether the forces and torques
 acting on rigid bodies are computed *early* at the post-force stage of
@@ -156,7 +156,8 @@ each timestep (right after per-atom forces have been computed and
 communicated among processors), or *late* at the final-integrate stage
 of each timestep (after any other fixes have finished their post-force
 tasks).  Only the rigid-body integration fixes use this option, which
-includes :doc:`fix rigid <fix_rigid>` and :doc:`fix rigid/small <fix_rigid>`, and their variants, and also :doc:`fix poems <fix_poems>`.
+includes :doc:`fix rigid <fix_rigid>` and :doc:`fix rigid/small
+<fix_rigid>`, and their variants, and also :doc:`fix poems <fix_poems>`.
 
 The default is *late*\ .  If there are other fixes that add forces to
 individual atoms, then the rigid-body constraints will include these
diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst
index 6ef18ea800..8a7000662e 100644
--- a/doc/src/fix_pour.rst
+++ b/doc/src/fix_pour.rst
@@ -123,15 +123,17 @@ command which also appears in your input script.
 
 .. note::
 
-   If you wish the new rigid molecules (and other rigid molecules)
-   to be thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>`
-   or :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
-   "fix_modify dynamic/dof yes" command for the rigid fix.  This is to
-   inform that fix that the molecule count will vary dynamically.
+   If you wish the new rigid molecules (and other rigid molecules) to be
+   thermostatted correctly via :doc:`fix rigid/small/nvt <fix_rigid>` or
+   :doc:`fix rigid/small/npt <fix_rigid>`, then you need to use the
+   :doc:`fix_modify dynamic/dof yes <fix_modify>` command for the rigid
+   fix.  This is to inform that fix that the molecule count will vary
+   dynamically.
 
 If you wish to insert molecules via the *mol* keyword, that will have
 their bonds or angles constrained via SHAKE, use the *shake* keyword,
-specifying as its value the ID of a separate :doc:`fix shake <fix_shake>` command which also appears in your input script.
+specifying as its value the ID of a separate :doc:`fix shake
+<fix_shake>` command which also appears in your input script.
 
 Each timestep particles are inserted, they are placed randomly inside
 the insertion volume so as to mimic a stream of poured particles.  If
@@ -148,10 +150,10 @@ many timesteps until the desired # of particles has been inserted.
 
 .. note::
 
-   If you are monitoring the temperature of a system where the
-   particle count is changing due to adding particles, you typically
-   should use the :doc:`compute_modify dynamic yes <compute_modify>`
-   command for the temperature compute you are using.
+   If you are monitoring the temperature of a system where the particle
+   count is changing due to adding particles, you typically should use
+   the :doc:`compute_modify dynamic/dof yes <compute_modify>` command
+   for the temperature compute you are using.
 
 ----------
 
diff --git a/examples/PACKAGES/atc/cauchy_born/in.flying_cube b/examples/PACKAGES/atc/cauchy_born/in.flying_cube
index 23bd7a5ae0..9b81fcf6a0 100644
--- a/examples/PACKAGES/atc/cauchy_born/in.flying_cube
+++ b/examples/PACKAGES/atc/cauchy_born/in.flying_cube
@@ -1,11 +1,11 @@
 # This test evaluates Hardy fields for a small block of LJ material
-# that's undergoing translation in the x-direction through the 
+# that's undergoing translation in the x-direction through the
 # periodic boundary.
 echo both
-log            log.flying_cube 
+log            log.flying_cube
 units          real
 atom_style     atomic
-variable       lattice_constant equal 5.256227487 
+variable       lattice_constant equal 5.256227487
 variable       c equal 6
 variable       L equal (${lattice_constant}*$c)
 variable       V equal $L*$L*$L
@@ -23,15 +23,15 @@ create_box     1 box
 create_atoms   1 region box
 mass           1 $m
 group          all region box
-pair_style     lj/cut 13.5  
-pair_coeff     1 1 0.238 3.405 
+pair_style     lj/cut 13.5
+pair_coeff     1 1 0.238 3.405
 # define region
 neighbor       1.0 bin
 neigh_modify   delay 0 every 200 check no
 # neigh_modify   delay 0 every $n
 reset_timestep 0
 thermo         $s
-compute_modify thermo_temp extra 0
+compute_modify thermo_temp extra/dof 0
 thermo_style   custom step temp pxx pyy pzz etotal lx ly lz
 timestep       ${dt}
 min_modify     line quadratic
@@ -46,10 +46,10 @@ variable       zHI equal zhi
 # region         BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box
 region         BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box
 fix            ATC all atc field
-fix_modify     ATC mesh create 1 1 1 box p p p 
+fix_modify     ATC mesh create 1 1 1 box p p p
 fix_modify     ATC  fields add stress velocity displacement
 fix_modify     ATC  fields add temperature kinetic_temperature
-fix_modify     ATC  fields add internal_energy energy 
+fix_modify     ATC  fields add internal_energy energy
 fix_modify     ATC  output flying_cubeFE $s text binary tensor_components
 # fix_modify     ATC  atomic_output flying_cubeMD $m text binary tensor_components
 dump           dumpfc all atom $s flying_cube.dmp
diff --git a/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV b/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV
index 431fe15ddd..2b54a50739 100644
--- a/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV
+++ b/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV
@@ -1,34 +1,34 @@
 # This test compares Hardy and Cauchy-Born metrics of energy density and stress
 # for an Ar system undergoing dynamics at a finite temperature.
 echo both
-log            ftcb_constV.log  
+log            ftcb_constV.log
 units          real
 atom_style     atomic
-variable       lattice_constant equal 5.256227487 
+variable       lattice_constant equal 5.256227487
 variable       c equal 6
 variable       L equal (${lattice_constant}*$c)
 variable       V equal $L*$L*$L
 print          "Volume : $V"
-variable       Ti equal 0.0001 
+variable       Ti equal 0.0001
 variable       dT equal 0.2
 variable       n equal 10000
 variable       m equal 200
 variable       dt equal 0.1
 # create system
-lattice        fcc ${lattice_constant} 
+lattice        fcc ${lattice_constant}
 region         box block 0 $c 0 $c 0 $c
 boundary       p p p
-pair_style     lj/cut 13.5  
+pair_style     lj/cut 13.5
 read_data      ftcb_constV_setup.init
 mass           1 39.95
-pair_coeff     1 1 0.238 3.405 
+pair_coeff     1 1 0.238 3.405
 # define region
 neighbor       1.0 bin
 neigh_modify   delay 0 every 2000 check no
 reset_timestep 0
 thermo         $m
-compute_modify thermo_temp extra 0
-variable       nrepeat equal $n/$m 
+compute_modify thermo_temp extra/dof 0
+variable       nrepeat equal $n/$m
 variable       sxx equal -pxx
 variable       intenergy equal etotal
 fix            TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
@@ -37,7 +37,7 @@ timestep       ${dt}
 # filtered
 fix            ATCFILT all atc field Ar_CauchyBorn.mat
 #fix_modify     ATCFILT  reset_atomic_reference_positions ftcb_constV_setup.data
-fix_modify     ATCFILT mesh create 1 1 1 box p p p 
+fix_modify     ATCFILT mesh create 1 1 1 box p p p
 fix_modify     ATCFILT  fields none
 fix_modify     ATCFILT  fields add internal_energy stress cauchy_born_energy cauchy_born_stress
 fix_modify     ATCFILT  fields add temperature displacement
@@ -51,7 +51,7 @@ fix_modify     ATCFILT  filter type step
 # not filtered
 fix            ATC all atc field Ar_CauchyBorn.mat
 #fix_modify     ATC  reset_atomic_reference_positions ftcb_constV_setup.data
-fix_modify     ATC mesh create 1 1 1 box p p p 
+fix_modify     ATC mesh create 1 1 1 box p p p
 fix_modify     ATC  fields none
 fix_modify     ATC  fields add internal_energy stress cauchy_born_energy cauchy_born_stress
 fix_modify     ATC  fields add temperature displacement
@@ -59,7 +59,7 @@ fix_modify     ATC  gradients add displacement
 fix_modify     ATC  output ftcb_constVFE $m text binary tensor_components
 velocity       all create ${Ti} 102486 mom yes rot yes dist gaussian
 # step iu T,V space
-variable i loop 1 
+variable i loop 1
 label loop_i
   print ">>> step $i, T: ${Ti}, V: $V"
   variable Tf equal ${Ti}+${dT}
@@ -69,6 +69,6 @@ label loop_i
   fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1
   run  $n
   unfix NVT
-  variable Ti equal ${Tf} 
+  variable Ti equal ${Tf}
 next i
 jump in.ftcb_constV loop_i
diff --git a/examples/PACKAGES/atc/fluids/in.bar1d_fluids b/examples/PACKAGES/atc/fluids/in.bar1d_fluids
index 79a6c8a4c2..69a2df6900 100644
--- a/examples/PACKAGES/atc/fluids/in.bar1d_fluids
+++ b/examples/PACKAGES/atc/fluids/in.bar1d_fluids
@@ -5,50 +5,50 @@
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
 log bar1d_fluids.log
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       temp.init
-#read_restart	post_eq.dat
+#read_restart   post_eq.dat
 lattice         fcc 5.405 origin 0.25 0.25 0.25
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -7 7 -3 3 -3 3
-#boundary	f p p
-#create_box	2 mdRegion
-#create_atoms	1 region mdRegion
-#mass		* 39.95
+#region         mdRegion block -7 7 -3 3 -3 3
+#boundary       f p p
+#create_box     2 mdRegion
+#create_atoms   1 region mdRegion
+#mass           * 39.95
 # specify interal/ghost atoms
-#region		mdInternal block -6 6 -3 3 -3 3
-#region		mdGhost block -6 6 -3 3 -3 3 side out
+#region         mdInternal block -6 6 -3 3 -3 3
+#region         mdGhost block -6 6 -3 3 -3 3 side out
 #create_atoms    1 region mdGhost
 #lattice         fcc 6.5 origin 0.25 0.25 0.25
-#create_atoms	2 region mdInternal
-group		internal type 2
-group		ghost type 1
+#create_atoms   2 region mdInternal
+group           internal type 2
+group           ghost type 1
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 100. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	* * .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
-#write_restart	tinit.dat
+#velocity       internal create 100. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     * * .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
+#write_restart  tinit.dat
 #               ID  group atc PhysicsType ParameterFile
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		atcRegion block -6.25 6.25 -3 3 -3 3
+region          atcRegion block -6.25 6.25 -3 3 -3 3
 fix             AtC internal   atc thermal     Ar_thermal.mat
 #               ID  part keywords    nx ny nz region    periodicity
 fix_modify      AtC mesh create 6 1  1   atcRegion f p p
 fix_modify      AtC time_integration fractional_step
-fix_modify	AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature
+fix_modify      AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature
 fix_modify      AtC  internal_quadrature off
-#fix_modify	AtC  mass_matrix fe
+#fix_modify     AtC  mass_matrix fe
 # fix a temperature
-fix_modify     	AtC  fix temperature all 100.
+fix_modify      AtC  fix temperature all 100.
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -6.3 -6.2   -INF  INF   -INF  INF
@@ -56,43 +56,43 @@ fix_modify      AtC mesh create_nodeset rbc  6.2  6.3   -INF  INF   -INF  INF
 #fix_modify      AtC  fix temperature lbc 120.
 #fix_modify      AtC  fix temperature rbc 100.
 #used for restarting
-#fix_modify	AtC  consistent_fe_initialization on
+#fix_modify     AtC  consistent_fe_initialization on
 #fix_modify     AtC  initial temperature all 100.
 # turn on thermostat
-fix_modify	AtC control  thermal rescale 10
+fix_modify      AtC control  thermal rescale 10
 # equilibrate MD field
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
 #fix_modify      AtC  output bar1d_fluids_eqFE 200 text binary
 #dump            D1 all atom 200 dump_eq.bar1d
-timestep	2
-thermo		200
-run 		2000
-#write_restart	post_eq.dat
+timestep        2
+thermo          200
+run             2000
+#write_restart  post_eq.dat
 # change thermostat to hoover
 reset_timestep 0
-fix_modify	AtC  reset_time
+fix_modify      AtC  reset_time
 fix_modify      AtC  unfix temperature all
 variable deltaT equal 2.*2000.
 fix_modify      AtC  fix temperature lbc temporal_ramp 100. 120. ${deltaT}
-#fix_modify	AtC  fix temperature lbc 100.
+#fix_modify     AtC  fix temperature lbc 100.
 fix_modify      AtC  fix temperature rbc 100.
 fix_modify      AtC control thermal flux no_boundary
-fix_modify	AtC control tolerance 1.e-14
-fix_modify	AtC control localized_lambda on
+fix_modify      AtC control tolerance 1.e-14
+fix_modify      AtC control localized_lambda on
 fix_modify      AtC  filter type exponential
 fix_modify      AtC  filter scale 1000.0
 fix_modify      AtC  filter on
 # output commands
 fix_modify      AtC  output bar1d_fluidsFE 100 text
 #undump          D1
-#dump		D2 all atom 200 dump.bar1d
-#dump		D2 all custom 200 dump.bar1d id type xs ys zs vx vy vz
+#dump           D2 all atom 200 dump.bar1d
+#dump           D2 all custom 200 dump.bar1d id type xs ys zs vx vy vz
 # set-up non-equilibrium IC
-thermo		100
-run 		2000
+thermo          100
+run             2000
 # run non-equilibrium condition
-fix_modify	AtC  fix temperature lbc 120.
-run		4000
+fix_modify      AtC  fix temperature lbc 120.
+run             4000
diff --git a/examples/PACKAGES/atc/fluids/in.concentration b/examples/PACKAGES/atc/fluids/in.concentration
index 255524bc0a..f5c2a37cbb 100644
--- a/examples/PACKAGES/atc/fluids/in.concentration
+++ b/examples/PACKAGES/atc/fluids/in.concentration
@@ -1,10 +1,10 @@
 echo both
-units     	real
+units           real
 atom_style full # charge
 ### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces
 ########### BEGIN PARAMETERS ####################################
-variable T equal 300 
-variable a equal 1.0 # 5.719025032  
+variable T equal 300
+variable a equal 1.0 # 5.719025032
 variable i equal 10 # thermo
 variable f equal 50 # neighbor & conc interval
 variable s equal 100 # 10 # 100 # output
@@ -12,18 +12,18 @@ variable n equal 800 # 20 # 200 # 300 # duration
 variable x equal 4 # 40 #  2 # 4 # exchanges
 variable e equal 100. # 1. # 100. # 10. # energy
 variable h equal 5 # nelems
-variable dt equal 4. #1. # 0 # 4.0 
+variable dt equal 4. #1. # 0 # 4.0
 ##############  END PARAMETERS #################################
-dimension 	3
-boundary  	p p p
-pair_style  	lj/cut/coul/cut 13.0
-lattice   	sc  $a 
+dimension       3
+boundary        p p p
+pair_style      lj/cut/coul/cut 13.0
+lattice         sc  $a
 read_data concentration_init.data
 atom_modify sort 0 1
 mass       * 39.948
 pair_coeff * * 0.2381 3.405
 pair_coeff 1 * 0.4    3.405
-dielectric 80.0 
+dielectric 80.0
 variable xlo equal xlo
 variable xhi equal xhi
 variable xmid equal 0.5*(${xhi}+${xlo})
@@ -37,9 +37,9 @@ region FLUID block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box
 region R     block ${xmid} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box
 group SOLID type 1
 variable xdof equal 3*count(SOLID)
-compute_modify thermo_temp extra ${xdof}
-#set group SOLID charge 0 
-group NEUTRAL type 2 
+compute_modify thermo_temp extra/dof ${xdof}
+#set group SOLID charge 0
+group NEUTRAL type 2
 group FLUID type 2 3 4
 group NION type 3
 group PION type 4
@@ -72,16 +72,16 @@ compute PMIN PION reduce min x
 compute PMAX PION reduce max x
 compute NMIN NION reduce min x
 compute NMAX NION reduce max x
-timestep  	${dt}
+timestep        ${dt}
 #neighbor 13 bin
 neigh_modify every $i check no
 # coulombic interactions
-fix         ATC FLUID   atc species_electrostatic  Ar_electrostatic.mat 
+fix         ATC FLUID   atc species_electrostatic  Ar_electrostatic.mat
 #fix_modify  ATC parallel_consistency off
 fix_modify  ATC extrinsic short_range off
 #fix_modify  ATC boundary SOLID
 fix_modify  ATC atom_element_map eulerian $i
-fix_modify  ATC internal_quadrature off 
+fix_modify  ATC internal_quadrature off
 fix_modify  ATC consistent_fe_initialization on
 fix_modify  ATC filter type exponential
 fix_modify  ATC filter scale $i
@@ -97,31 +97,31 @@ fix_modify ATC mesh create_elementset BOX BOX
 fix_modify ATC mass_matrix fe
 fix_modify ATC include atomic_charge
 fix_modify ATC add_species N type 3
-fix_modify ATC add_species P type 4 
+fix_modify ATC add_species P type 4
 fix_modify ATC add_species Nt type 5
-fix_modify ATC add_species Pt type 6 
+fix_modify ATC add_species Pt type 6
 ## CC
 fix_modify ATC control concentration N R 0.001 Nt  # deletions R
-fix_modify ATC control concentration N frequency $f 
-fix_modify ATC control concentration N max_energy $e 
+fix_modify ATC control concentration N frequency $f
+fix_modify ATC control concentration N max_energy $e
 fix_modify ATC control concentration N max_attempts 100
 fix_modify ATC control concentration N max_exchanges $x
 #-
 fix_modify ATC control concentration P R 0.002 Pt # addtions R
-fix_modify ATC control concentration P frequency $f 
+fix_modify ATC control concentration P frequency $f
 fix_modify ATC control concentration P max_energy $e
-fix_modify ATC control concentration P max_attempts 100 
+fix_modify ATC control concentration P max_attempts 100
 fix_modify ATC control concentration P max_exchanges $x
 fix_modify ATC output volume_integral all mass_density
 fix_modify ATC output volume_integral all charge_density
 # data reduction
 fix        PP all   atc field
-#fix_modify PP add_species ions type 3 4 
+#fix_modify PP add_species ions type 3 4
 #fix_modify PP add_species IONS type 3 4 1 2
-fix_modify PP add_species n type 3 
-fix_modify PP add_species p type 4 
-fix_modify PP add_species s type 1 
-fix_modify PP add_species o type 2 
+fix_modify PP add_species n type 3
+fix_modify PP add_species p type 4
+fix_modify PP add_species s type 1
+fix_modify PP add_species o type 2
 fix_modify PP fields add species_concentration mass_density charge_density temperature
 fix_modify PP fields add charge_flux species_flux
 fix_modify  PP output volume_integral all mass_density
@@ -129,7 +129,7 @@ fix_modify  PP output volume_integral all charge_density
 fix_modify PP mesh  create $h 1 1 BOX f p p
 fix_modify PP atom_element_map eulerian $i
 # output
-thermo    $i	
+thermo    $i
 variable dN equal f_ATC[1]
 variable dP equal f_ATC[2]
 variable Nc equal f_ATC[3]
@@ -141,19 +141,19 @@ variable Nu equal f_ATC[7]
 variable Pu equal f_ATC[8]
 variable Ng equal f_ATC[9]
 variable Pg equal f_ATC[10]
-thermo_style 	custom step temp etotal &
+thermo_style    custom step temp etotal &
 atoms v_F v_P v_N v_dP v_dN v_Pc v_Nc v_Pr v_Nr v_Pt v_Nt &
 c_PMIN c_NMIN c_PMAX c_NMAX c_Q c_M c_Qf c_Mf v_Pu v_Nu v_Pg v_Ng
-# NOTE this doesn't seem to work 
-#thermo_modify format 4 %5d format 5 %5d format 6 %5d format 7 %5d format 8 %5d 
-#thermo_modify format 4 %5d 
-#thermo_modify format 5 %5d 
-#thermo_modify format 6 %5d 
-#thermo_modify format 7 %5d 
-#thermo_modify format 8 %5d 
-#thermo_modify format 9 %5d 
-#thermo_modify format 10 %5d 
-#thermo_modify format 11 %5d 
+# NOTE this doesn't seem to work
+#thermo_modify format 4 %5d format 5 %5d format 6 %5d format 7 %5d format 8 %5d
+#thermo_modify format 4 %5d
+#thermo_modify format 5 %5d
+#thermo_modify format 6 %5d
+#thermo_modify format 7 %5d
+#thermo_modify format 8 %5d
+#thermo_modify format 9 %5d
+#thermo_modify format 10 %5d
+#thermo_modify format 11 %5d
 log concentration.log
 fix_modify  ATC output concentrationFE $s text binary
 fix_modify   PP output concentrationPP $s text
diff --git a/examples/PACKAGES/atc/fluids/in.shear_flow b/examples/PACKAGES/atc/fluids/in.shear_flow
index 3c06676c64..29327dfb1c 100644
--- a/examples/PACKAGES/atc/fluids/in.shear_flow
+++ b/examples/PACKAGES/atc/fluids/in.shear_flow
@@ -2,42 +2,42 @@
 # This benchmark tests momentum flux as a BC to the MD region to generate shear flow.
 # Currently heat will be generated as it will have no where to go.
 log shear_flow.log
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 #read_data       temp.init
-read_data	post_eq.init
+read_data       post_eq.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -8 8 -3 3 -3 3
-#boundary	f p p
-#create_box	2 mdRegion
-#create_atoms	1 region mdRegion
-#mass		* 39.95
+#region         mdRegion block -8 8 -3 3 -3 3
+#boundary       f p p
+#create_box     2 mdRegion
+#create_atoms   1 region mdRegion
+#mass           * 39.95
 # specify interal/ghost atoms
-#region		mdInternal block -6 6 -3 3 -3 3
-#region		mdGhost block -6 6 -3 3 -3 3 side out
+#region         mdInternal block -6 6 -3 3 -3 3
+#region         mdGhost block -6 6 -3 3 -3 3 side out
 #create_atoms    1 region mdGhost
 #lattice         fcc 6.5 origin 0.25 0.25 0.25
-#create_atoms	2 region mdInternal
-group		internal type 2
-group		ghost type 1
+#create_atoms   2 region mdInternal
+group           internal type 2
+group           ghost type 1
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 100. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	* * .238 3.405 13.5
+#velocity       internal create 100. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     * * .238 3.405 13.5
 #write_restart  tinit.dat
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 
 # equilibrate MD field
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe temp
 thermo_modify  format 1 %6i format 2 %7.2g
 #fix             NVT internal nvt temp 100 100 10 drag 0.2
@@ -49,28 +49,28 @@ timestep        2
 
 #               ID  group atc PhysicsType ParameterFile
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		atcRegion block -6.25 6.25 -3 3 -3 3
+region          atcRegion block -6.25 6.25 -3 3 -3 3
 fix             AtC internal   atc shear     Ar_viscosity.mat
 #               ID  part keywords    nx ny nz region    periodicity
 fix_modify      AtC mesh create 6 1  1   atcRegion f p p
 #fix_modify      AtC  time_integration fractional_step
-##fix_modify	AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature
+##fix_modify    AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature
 fix_modify      AtC  internal_quadrature off
-#fix_modify	AtC  mass_matrix fe
+#fix_modify     AtC  mass_matrix fe
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_elementset rbc  4.12  6.3   -INF  INF   -INF  INF
 #used for restarting
-fix_modify	AtC  consistent_fe_initialization on
+fix_modify      AtC  consistent_fe_initialization on
 #fix_modify     AtC  initial velocity x all 0.
 
 # turn on kinetostat
 reset_timestep 0
-fix_modify	AtC  reset_time
-fix_modify	AtC  source velocity y rbc .0000001
+fix_modify      AtC  reset_time
+fix_modify      AtC  source velocity y rbc .0000001
 fix_modify      AtC control momentum flux no_boundary
-fix_modify	AtC control tolerance 1.e-14
-fix_modify	AtC control localized_lambda on
+fix_modify      AtC control tolerance 1.e-14
+fix_modify      AtC control localized_lambda on
 #fix_modify      AtC  filter type exponential
 #fix_modify      AtC  filter scale 1000.0
 #fix_modify      AtC  filter on
@@ -78,7 +78,7 @@ fix_modify	AtC control localized_lambda on
 # output commands
 fix_modify      AtC  output shear_flowFE 100 text #binary
 #undump          D1
-#dump		D1 all custom 100 shear_flow.dmp id type xs ys zs vx vy vz
+#dump           D1 all custom 100 shear_flow.dmp id type xs ys zs vx vy vz
 # set-up non-equilibrium IC
-thermo		100
-run 		2000
+thermo          100
+run             2000
diff --git a/examples/PACKAGES/atc/hardy/in.eshelby_static b/examples/PACKAGES/atc/hardy/in.eshelby_static
index b0ccc94af5..b00dcd1185 100644
--- a/examples/PACKAGES/atc/hardy/in.eshelby_static
+++ b/examples/PACKAGES/atc/hardy/in.eshelby_static
@@ -1,4 +1,4 @@
-# This test calculates the J-integral for a sequence of different loads 
+# This test calculates the J-integral for a sequence of different loads
 # for a system with a crack tip.
 #
 # loops around crack and one around undefected material
@@ -7,17 +7,17 @@
 # loop 2 - medium   contour around left crack tip
 # loop 3 - largest  contour around left crack tip
 # loop 4 - medium   contour around right crack tip
-#for Lennard-Jones potential for gold: 
-# surface energy (gamma) of 0.1599 eV/Å^2 = 2.56191 J/m2. 
+#for Lennard-Jones potential for gold:
+# surface energy (gamma) of 0.1599 eV/Å^2 = 2.56191 J/m2.
 # 2*gamma = 0.3198 eV/Å^2 = 5.12382 J/m2
-# using the internal nktv2p conversion factor, 
+# using the internal nktv2p conversion factor,
 # the units of eshelby_stress are eV/Å^3, and
 # the resulting boundary integral is eV/Å since we also include thickness (a
 # boundary surface area rather than a periphery). If we multiply the 2*gamma
 # quantity times the thickness t = 3*4.08 = 12.24 Å, we obtain 2*gamma*t =
-# 3.914352 eV/Å, which agrees with the mesh calculation.  
+# 3.914352 eV/Å, which agrees with the mesh calculation.
 echo both
-log    eshelby_static.log  
+log    eshelby_static.log
 units    metal
 dimension  3
 boundary  p p p
@@ -29,12 +29,12 @@ lattice fcc 4.08 origin 0.25 0.25 0.25
 region    SYSTEM    block -10 10 -10 10 0 3
 region    UPPER     block -10 10   0 10 0 3
 region    LOWER     block -10  0 -10 10 0 3
-create_box  1 SYSTEM 
+create_box  1 SYSTEM
 create_atoms  1 region SYSTEM
 mass    1 63.55
-group    internal region SYSTEM 
-group    upper region UPPER 
-group    lower region LOWER 
+group    internal region SYSTEM
+group    upper region UPPER
+group    lower region LOWER
 #pair_style  eam
 #pair_coeff  * * ../../../../potentials/Cu_u3.eam
 #pair_style lj/smooth 8.0 10.0
@@ -42,27 +42,27 @@ group    lower region LOWER
 pair_style  lj/smooth/linear 5.456108274435118
 pair_coeff    * * 0.7242785984051078 2.598146797350056
 # define region
-region  abovecrack block -2.01 2.01  0 8 INF INF units lattice 
+region  abovecrack block -2.01 2.01  0 8 INF INF units lattice
 group   abovecrack region abovecrack
-region  belowcrack block -2.01 2.01 -8 0 INF INF units lattice 
+region  belowcrack block -2.01 2.01 -8 0 INF INF units lattice
 group   belowcrack region belowcrack
 neighbor  1.0 bin
 neigh_modify  delay 1000000
-neigh_modify  exclude group abovecrack belowcrack 
+neigh_modify  exclude group abovecrack belowcrack
 thermo    10
-compute_modify  thermo_temp extra 0
+compute_modify  thermo_temp extra/dof 0
 region  FORCECHECK block -6  0  6 10 0 3
 group   FORCECHECK region FORCECHECK
 compute   fxsum FORCECHECK reduce sum fx
 compute   fysum FORCECHECK reduce sum fy
 compute   fzsum FORCECHECK reduce sum fz
 thermo_style  custom step ke pe press c_fxsum c_fysum c_fzsum
-thermo_modify  format 1 %4i  format 2 %3.1g  format 3 %20.16g 
+thermo_modify  format 1 %4i  format 2 %3.1g  format 3 %20.16g
 timestep  0.0
 # (1) minimize the system to get a relaxed configuration
 min_modify line quadratic
 variable tol equal 1.e-11
-minimize  0.0 ${tol} 100000 1000000  
+minimize  0.0 ${tol} 100000 1000000
 write_restart  eshelby.restart
 # (2) pull crack apart
 reset_timestep  0
@@ -70,13 +70,13 @@ fix             PK1 internal atc field
 # NOTE tune this relative to lattice size
 fix_modify      PK1 mesh create 10 10 1 SYSTEM p f p
 fix_modify      PK1 fields none
-fix_modify      PK1 fields add mass_density internal_energy temperature stress displacement 
-fix_modify	PK1 fields add eshelby_stress transformed_stress
-fix_modify      PK1 gradients add displacement 
+fix_modify      PK1 fields add mass_density internal_energy temperature stress displacement
+fix_modify      PK1 fields add eshelby_stress transformed_stress
+fix_modify      PK1 gradients add displacement
 fix_modify      PK1 set reference_potential_energy
 fix_modify      PK1 output eshelby_staticFE 1 text binary tensor_components
-#fix_modify	PK1  on_the_fly
-#-- make concentric loops around one/both of the crack tips 
+#fix_modify     PK1  on_the_fly
+#-- make concentric loops around one/both of the crack tips
 #-- & another around undefected material (loop0)
 fix_modify      PK1 mesh create_faceset loop0 box -6  0  6 10 -INF INF outward
 fix_modify      PK1 output boundary_integral eshelby_stress faceset loop0
diff --git a/examples/PACKAGES/atc/hardy/in.nvt b/examples/PACKAGES/atc/hardy/in.nvt
index 68ba2eba17..c6de0842f9 100644
--- a/examples/PACKAGES/atc/hardy/in.nvt
+++ b/examples/PACKAGES/atc/hardy/in.nvt
@@ -5,12 +5,12 @@ atom_style  atomic
 echo both
 dimension 3
 boundary  p p p
-lattice 	fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
-region  	box block 0 5 0 5 0 5
-read_data	nvt.init
+lattice         fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
+region          box block 0 5 0 5 0 5
+read_data       nvt.init
 pair_style  lj/cut 13.0
-pair_coeff	1 1 0.2381 3.405
-group		internal region box
+pair_coeff      1 1 0.2381 3.405
+group           internal region box
 
 fix         ATC internal atc field
 fix_modify  ATC mesh create 1 1 1 box p p p
@@ -27,12 +27,12 @@ fix_modify  PP  atom_element_map eulerian 100
 fix_modify  PP  fields add mass_density energy stress temperature kinetic_temperature
 fix_modify  PP  fields add velocity thermal_energy kinetic_energy
 fix_modify  PP  output nvtPP 100 text
-thermo		100
-compute_modify	thermo_temp extra 0
-thermo_style 	custom step temp etotal ke pe press vol
-timestep 	4.0
-reset_timestep	0
+thermo          100
+compute_modify  thermo_temp extra/dof 0
+thermo_style    custom step temp etotal ke pe press vol
+timestep        4.0
+reset_timestep  0
 # NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
-fix 		NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
-log		nvt.log
-run 		1000
+fix             NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
+log             nvt.log
+run             1000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d b/examples/PACKAGES/atc/thermal/in.bar1d
index 3f70577ec3..9fe5617ec3 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d
+++ b/examples/PACKAGES/atc/thermal/in.bar1d
@@ -1,38 +1,38 @@
 #AtC Thermal Coupling
 # This benchmark tests heat conducting into and out of the MD region.  The
 # temperature is initially 20 everywhere and the left boundary BC is fixed at 40.
-# The result should show heat diffusing through the FEM to the MD and back out 
-# to the FEM on the right.  Insufficient time is captured to reach the linear 
+# The result should show heat diffusing through the FEM to the MD and back out
+# to the FEM on the right.  Insufficient time is captured to reach the linear
 # steady state, but heat crossing both boundaries should be observed.
- 
-units		real
-atom_style	atomic
+
+units           real
+atom_style      atomic
 echo both
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -12 12 -3 3 -3 3
+region          simRegion block -12 12 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 fix_modify      AtC boundary ghost
@@ -40,26 +40,26 @@ fix_modify      AtC boundary ghost
 fix_modify      AtC mesh create 12 1  1  simRegion f p p
 fix_modify      AtC internal_quadrature off
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
+fix_modify      AtC  fix temperature all 20.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 # equilibrate MD field
 #dump            D1 all atom 100 dump.bar1d
 #fix_modify      AtC  output bar1dfe 100
-timestep	5
+timestep        5
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
-thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] 
+compute_modify thermo_temp extra/dof ${xdof}
+thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
-thermo		100
-run 		400
+thermo          100
+run             400
 # change thermostat to hoover
-fix_modify	AtC  unfix temperature all
-fix_modify     	AtC  control thermal hoover
-#fix_modify	AtC  localized_lambda on
-fix_modify	AtC  filter type exponential
-fix_modify	AtC  filter scale 10000.0
-fix_modify	AtC  filter on
+fix_modify      AtC  unfix temperature all
+fix_modify      AtC  control thermal hoover
+#fix_modify     AtC  localized_lambda on
+fix_modify      AtC  filter type exponential
+fix_modify      AtC  filter scale 10000.0
+fix_modify      AtC  filter on
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -12.1  -11.9   -INF  INF   -INF  INF
@@ -67,13 +67,13 @@ fix_modify      AtC mesh create_nodeset rbc  11.9   12.1   -INF  INF   -INF  INF
 fix_modify      AtC  fix temperature lbc 40.
 fix_modify      AtC  fix temperature rbc 20.
 # initialize filter
-thermo		1
-run		100
+thermo          1
+run             100
 # set up output, should be before a "run"
 fix_modify      AtC  output bar1dFE 100 text binary
 # output command
 #dump            D1 all atom 1000 dump.bar1d
 # run with FE
 reset_timestep 0
-thermo		100
-run 		10000
+thermo          100
+run             10000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms b/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms
index 2219b803ec..1faf24427d 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms
@@ -4,33 +4,33 @@
 # 40.# The result should show heat diffusing through the FEM to the MD and back
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       all_atoms.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -7 7 -3 3 -3 3
+region          simRegion block -7 7 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#boundary	f p p
-#create_box	1 simRegion
-#create_atoms	1 region simRegion
-#mass		1 39.95
+#boundary       f p p
+#create_box     1 simRegion
+#create_atoms   1 region simRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -6 6 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -6 6 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-#write_restart	all_atoms.init
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+#write_restart  all_atoms.init
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 #               ID  part keywords    nx ny nz region
@@ -39,34 +39,34 @@ fix_modify      AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF out
 fix_modify      AtC mesh create_faceset lbndy box -6.0 16.0 -INF INF -INF INF outward
 fix_modify      AtC mesh create_faceset rbndy box -16.0 6.0 -INF INF -INF INF outward
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
+fix_modify      AtC  fix temperature all 20.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 fix_modify      AtC  internal_quadrature off
 # equilibrate MD field
 #dump            D1 all atom 100 dump.bar1d
 #fix_modify      AtC  output bar1dfe 100
-#fix_modify	AtC  time_integration frac_step
-timestep	5
+#fix_modify     AtC  time_integration frac_step
+timestep        5
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
-thermo		100
-run 		400
+thermo          100
+run             400
 # change thermostat to hoover
-fix_modify	AtC  control thermal hoover
-#fix_modify	AtC  thermal control flux interpolate
-#fix_modify	AtC  thermal control flux faceset obndy
-fix_modify	AtC  filter scale 1000.0
-#fix_modify	AtC  filter equilibrate
-#fix_modify	AtC  filter on
-#fix_modify	AtC  localized_lambda on
+fix_modify      AtC  control thermal hoover
+#fix_modify     AtC  thermal control flux interpolate
+#fix_modify     AtC  thermal control flux faceset obndy
+fix_modify      AtC  filter scale 1000.0
+#fix_modify     AtC  filter equilibrate
+#fix_modify     AtC  filter on
+#fix_modify     AtC  localized_lambda on
 fix_modify      AtC  boundary_faceset is obndy
 # initialize filter
 #fix_modify      AtC  output bar1d_all_atoms_preqFE 1
 reset_timestep  0
-thermo		1
+thermo          1
 #run             5000
 # add nodesets and ramp temperature
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
@@ -76,26 +76,26 @@ thermo		1
 #fix_modify      AtC  fix temperature rbc 20.
 # initialize filter
 #fix_modify      AtC  output bar1d_all_atoms_eqFE 200
-reset_timestep	0
-fix_modify	AtC  reset_time
+reset_timestep  0
+fix_modify      AtC  reset_time
 #run             5000
 # release and let run
-#fix_modify	AtC  filter on
-fix_modify	AtC  unfix temperature all
+#fix_modify     AtC  filter on
+fix_modify      AtC  unfix temperature all
 #fix_modify      AtC  localized_lambda on
-fix_modify	AtC  control lumped_lambda_solve on
+fix_modify      AtC  control lumped_lambda_solve on
 # dirichlet boundaries
 #fix_modify      AtC  fix temperature lbc 40.
 #fix_modify      AtC  fix temperature rbc 20.
 # neumann boundaries
 fix_modify      AtC  control thermal flux no_boundary
-fix_modify	AtC  fix_flux temperature lbndy  0.0000000001
+fix_modify      AtC  fix_flux temperature lbndy  0.0000000001
 fix_modify      AtC  fix_flux temperature rbndy -0.0000000001
 # set up output, should be before a "run"
 fix_modify      AtC  output bar1d_all_atomsFE 200 text binary
 # output command
 #dump            D1 all atom 1000 dump.bar1d
 # run with FE
-reset_timestep 	0
-thermo		200
-run 		5000
+reset_timestep  0
+thermo          200
+run             5000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_combined b/examples/PACKAGES/atc/thermal/in.bar1d_combined
index 70dafe72be..23b01139f2 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_combined
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_combined
@@ -6,62 +6,62 @@
 # linear # steady state, but heat crossing the boundaries should be observed,
 # as should the interaction of the two themostat types.
 #echo both
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
-boundary	f p p
-pair_style	lj/cut 13.5
+boundary        f p p
+pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -16 4 -3 3 -3 3
+region          simRegion block -16 4 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-region		mdGhost block -5 -4 -3 3 -3 3
-group		ghost region mdGhost
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+region          mdGhost block -5 -4 -3 3 -3 3
+group           ghost region mdGhost
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
-#write_restart	tinit.dat
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
+#write_restart  tinit.dat
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 fix_modify      AtC boundary ghost
 fix_modify      AtC time_integration fractional_step
-fix_modify	AtC internal_quadrature off
+fix_modify      AtC internal_quadrature off
 #               ID  part keywords    nx ny nz region
 fix_modify      AtC mesh create 10 1  1  simRegion f p p
 fix_modify      AtC mesh create_faceset ibndy box -4.0 40.0 -INF INF -INF INF in
 fix_modify      AtC mesh create_faceset obndy box -4.0 40.0 -INF INF -INF INF outward
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
+fix_modify      AtC  fix temperature all 20.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
 # equilibrate MD field
 #fix_modify      AtC  output bar1dfe_combined_init 100
-timestep	5
-thermo		10
-run 		400
+timestep        5
+thermo          10
+run             400
 # change thermostat to flux
-fix_modify	AtC unfix temperature all
-fix_modify  	AtC control thermal flux faceset obndy 
-#fix_modify	AtC control thermal hoover
-fix_modify	AtC control localized_lambda on
+fix_modify      AtC unfix temperature all
+fix_modify      AtC control thermal flux faceset obndy 
+#fix_modify     AtC control thermal hoover
+fix_modify      AtC control localized_lambda on
 #fix_modify      AtC  control tolerance 1.e-16 # this tolerance seems necessary to prevent noticeable drift
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
@@ -74,8 +74,8 @@ fix_modify      AtC  fix temperature rbc 20.
 fix_modify      AtC  filter type exponential
 fix_modify      AtC  filter scale 1000.0
 #fix_modify      AtC  filter on
-thermo		100
-#run		100
+thermo          100
+#run            100
 
 # set up output, should be before a "run"
 fix_modify      AtC  output bar1d_combinedFE 100 text
@@ -83,5 +83,5 @@ fix_modify      AtC  output bar1d_combinedFE 100 text
 #dump            D1 all atom 100 dump.bar1d_combined
 # run with FE
 reset_timestep 0
-thermo		100
-run 		5000
+thermo          100
+run             5000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_flux b/examples/PACKAGES/atc/thermal/in.bar1d_flux
index 2b79aa6339..6f7fdcca21 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_flux
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_flux
@@ -5,34 +5,34 @@
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
 #echo both
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
-boundary	f p p
-pair_style	lj/cut 13.5
+boundary        f p p
+pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -12 12 -3 3 -3 3
+region          simRegion block -12 12 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
-#write_restart	tinit.dat
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
+#write_restart  tinit.dat
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 fix_modify      AtC boundary ghost
@@ -42,25 +42,25 @@ fix_modify      AtC mesh create 12 1  1  simRegion f p p
 fix_modify      AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in
 fix_modify      AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
-#fix_modify	AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
+fix_modify      AtC  fix temperature all 20.
+#fix_modify     AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
 # equilibrate MD field
 #fix_modify      AtC  output bar1dfe_flux_init 100
-timestep	5
-thermo		10
-run 		400
+timestep        5
+thermo          10
+run             400
 # change thermostat to hoover
-fix_modify	AtC  unfix temperature all
-fix_modify  	AtC  control thermal flux faceset obndy 
+fix_modify      AtC  unfix temperature all
+fix_modify      AtC  control thermal flux faceset obndy 
 fix_modify      AtC  filter type exponential
-fix_modify	AtC  filter scale 10000.0
-#fix_modify	AtC  filter on
+fix_modify      AtC  filter scale 10000.0
+#fix_modify     AtC  filter on
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -12.1  -11.9   -INF INF   -INF INF
@@ -68,12 +68,12 @@ fix_modify      AtC mesh create_nodeset rbc  11.9   12.1   -INF INF   -INF INF
 fix_modify      AtC  fix temperature lbc 40.
 fix_modify      AtC  fix temperature rbc 20.
 # initialize filter
-run		100
+run             100
 # set up output, should be before a "run"
 fix_modify      AtC  output bar1d_fluxFE 100 text binary
 # output command
 #dump            D1 all atom 1000 dump.bar1d
 # run with FE
 reset_timestep 0
-thermo		100
-run 		10000
+thermo          100
+run             10000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_frac_step b/examples/PACKAGES/atc/thermal/in.bar1d_frac_step
index e8540d9151..09295cab24 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_frac_step
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_frac_step
@@ -4,33 +4,33 @@
 # 40.# The result should show heat diffusing through the FEM to the MD and back
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -12 12 -3 3 -3 3
+region          simRegion block -12 12 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 #               ID  part keywords    nx ny nz region
@@ -40,7 +40,7 @@ fix_modify  AtC  internal_atom_integrate off
 fix iNVE internal nve
 fix_modify      AtC  internal_quadrature off
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
+fix_modify      AtC  fix temperature all 20.
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -4.1  -3.9   -INF INF   -INF INF
@@ -48,25 +48,25 @@ fix_modify      AtC mesh create_nodeset rbc  3.9   4.1   -INF INF   -INF INF
 fix_modify      AtC  fix temperature lbc 40.
 fix_modify      AtC  fix temperature rbc 20.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 # equilibrate MD field
 #dump            D1 all atom 100 dump.bar1d
 #fix_modify      AtC  output bar1dfe 100 text
-timestep	5
+timestep        5
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
-thermo		100
-run 		400
+thermo          100
+run             400
 # change thermostat to hoover
 fix_modify      AtC  unfix temperature all
 fix_modify      AtC  fix temperature lbc 40.
 fix_modify      AtC  fix temperature rbc 20.
 fix_modify      AtC  control thermal flux no_boundary
-fix_modify	AtC  control tolerance 1.e-9 # this is to remove looser benchmark tolerance because the lambda solution was reacting to numerical noise, but it results in a slight drift in the constraints
-#fix_modify	AtC  thermal control none
-fix_modify	AtC  control localized_lambda on
+fix_modify      AtC  control tolerance 1.e-9 # this is to remove looser benchmark tolerance because the lambda solution was reacting to numerical noise, but it results in a slight drift in the constraints
+#fix_modify     AtC  thermal control none
+fix_modify      AtC  control localized_lambda on
 fix_modify      AtC  filter type exponential
 fix_modify      AtC  filter scale 1000.0
 fix_modify      AtC  filter on
@@ -76,5 +76,5 @@ fix_modify      AtC  output bar1d_frac_stepFE 200 text
 #dump            D1 all atom 1000 dump.bar1d
 # run with FE
 reset_timestep 0
-thermo		100
-run 		10000
+thermo          100
+run             10000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_hoover b/examples/PACKAGES/atc/thermal/in.bar1d_hoover
index 2f0518d0d2..477a2bf08d 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_hoover
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_hoover
@@ -4,35 +4,35 @@
 # 40.# The result should show heat diffusing through the FEM to the MD and back
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 log bar1d_hoover.log
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       all_atoms.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -7 7 -3 3 -3 3
+region          simRegion block -7 7 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#boundary	f p p
-#create_box	1 simRegion
-#create_atoms	1 region simRegion
-#mass		1 39.95
-#atom_modify	sort 0 0
+#boundary       f p p
+#create_box     1 simRegion
+#create_atoms   1 region simRegion
+#mass           1 39.95
+#atom_modify    sort 0 0
 # specify interal/ghost atoms
-region		mdInternal block -6 6 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -6 6 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next four lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-##pair_coeff	1 1 0.010323166 3.405 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-#write_restart	all_atoms.init
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+##pair_coeff    1 1 0.010323166 3.405 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+#write_restart  all_atoms.init
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 #               ID  part keywords    nx ny nz region
@@ -40,9 +40,9 @@ fix             AtC internal   atc thermal     Ar_thermal.mat
 # switch depending on application of BCs or coupling
 #variable nEls equal 6 # for boundary conditions
 variable nEls equal 12 # for coupling
-fix_modify	AtC boundary ghost # for coupling
+fix_modify      AtC boundary ghost # for coupling
 
-region		atcRegion block -${nEls} ${nEls} -3 3 -3 3
+region          atcRegion block -${nEls} ${nEls} -3 3 -3 3
 fix_modify      AtC mesh  create ${nEls} 1  1  atcRegion f p p
 fix_modify      AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward
 fix_modify      AtC mesh create_faceset lbndy box -6.0 16.0 -INF INF -INF INF outward
@@ -50,39 +50,39 @@ fix_modify      AtC mesh create_faceset rbndy box -16.0 6.0 -INF INF -INF INF ou
 variable tol equal 0.1
 variable uBnd equal ${nEls}+${tol}
 variable lBnd equal ${nEls}-${tol}
-fix_modify	AtC mesh create_nodeset lbc -${uBnd}  -${lBnd}   -INF INF   -INF INF
+fix_modify      AtC mesh create_nodeset lbc -${uBnd}  -${lBnd}   -INF INF   -INF INF
 fix_modify      AtC mesh create_nodeset rbc  ${lBnd}   ${uBnd}   -INF INF   -INF INF
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
-#fix_modify	AtC initial temperature all 20.
-#fix_modify	AtC consistent_fe_initialization on
+fix_modify      AtC  fix temperature all 20.
+#fix_modify     AtC initial temperature all 20.
+#fix_modify     AtC consistent_fe_initialization on
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 fix_modify      AtC  internal_quadrature off
 # equilibrate MD field
 #dump            D1 all atom 100 dump.bar1d_hoover_init
 #fix_modify      AtC  output bar1d_hoover_init 100 text binary
-fix_modify	AtC  time_integration fractional_step
-fix_modify	AtC  temperature_definition total
-timestep	5
+fix_modify      AtC  time_integration fractional_step
+fix_modify      AtC  temperature_definition total
+timestep        5
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
-thermo		100
-run 		400
+thermo          100
+run             400
 
-fix_modify	AtC  unfix temperature all
+fix_modify      AtC  unfix temperature all
 
-fix_modify	AtC  filter type exponential
+fix_modify      AtC  filter type exponential
 fix_modify      AtC  filter scale 1000.0
 fix_modify      AtC  filter on
 
 
 # boundary conditions------------------------
 # dirichlet with ramp (unstable when filtered due to instantaneous change in rate)
-#fix_modify	AtC  fix temperature lbc temporal_ramp 20. 40. 25000.
-#fix_modify	AtC  fix temperature rbc 20.
+#fix_modify     AtC  fix temperature lbc temporal_ramp 20. 40. 25000.
+#fix_modify     AtC  fix temperature rbc 20.
 #fix_modify      AtC  localized_lambda on
 #fix_modify      AtC  control thermal flux no_boundary
 #fix_modify      AtC  output test_rampFE 200 text binary
@@ -94,7 +94,7 @@ fix_modify      AtC  filter on
 #fix_modify      AtC  fix temperature lbc 40.
 
 # dirichlet with rescaling
-#fix_modify	AtC  filter off
+#fix_modify     AtC  filter off
 #fix_modify      AtC  fix temperature all 20.
 #fix_modify      AtC  fix temperature lbc 40.
 #fix_modify      AtC  output test_rampFE 200 text binary
@@ -126,13 +126,13 @@ fix_modify      AtC  fix temperature rbc 20.
 #fix_modify      AtC  lumped_lambda_solve on
 
 # hoover
-fix_modify	AtC  control thermal hoover
+fix_modify      AtC  control thermal hoover
 fix_modify      AtC  control localized_lambda on
 
-fix_modify	AtC  control tolerance 1.e-14
+fix_modify      AtC  control tolerance 1.e-14
 fix_modify      AtC  output bar1d_hooverFE 200 text binary
 #dump            D1 all atom 200 dump.bar1d_hoover
 reset_timestep  0
 fix_modify      AtC  reset_time
-thermo		100
+thermo          100
 run             5000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_interpolate b/examples/PACKAGES/atc/thermal/in.bar1d_interpolate
index 0333bf117d..7e1d6295b4 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_interpolate
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_interpolate
@@ -4,65 +4,65 @@
 # 40.# The result should show heat diffusing through the FEM to the MD and back
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -12 12 -3 3 -3 3
+region          simRegion block -12 12 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next three lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 fix_modify      AtC boundary ghost
 # numerical parameters
-fix_modify	AtC time_integration fractional_step
+fix_modify      AtC time_integration fractional_step
 #               ID  part keywords    nx ny nz region
 fix_modify      AtC mesh create 12 1  1  simRegion f p p
 fix_modify      AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in
 fix_modify      AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
-#fix_modify	AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
-#fix_modify	AtC  fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 
+fix_modify      AtC  fix temperature all 20.
+#fix_modify     AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
+#fix_modify     AtC  fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 # equilibrate MD field
 #fix_modify      AtC  output bar1dfe_flux_init 100
-timestep	5
+timestep        5
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
-thermo		100
-run 		400
+thermo          100
+run             400
 # change thermostat to hoover
-fix_modify	AtC  unfix temperature all
-fix_modify	AtC  control thermal none
-fix_modify	AtC  control thermal flux interpolate
-fix_modify	AtC  control localized_lambda on
-#fix_modify	AtC  thermal control flux faceset obndy
+fix_modify      AtC  unfix temperature all
+fix_modify      AtC  control thermal none
+fix_modify      AtC  control thermal flux interpolate
+fix_modify      AtC  control localized_lambda on
+#fix_modify     AtC  thermal control flux faceset obndy
 fix_modify      AtC  filter type exponential
-fix_modify	AtC  filter scale 10000.0
-fix_modify	AtC  filter on
+fix_modify      AtC  filter scale 10000.0
+fix_modify      AtC  filter on
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -12.1  -11.9   -INF INF   -INF INF
@@ -70,11 +70,11 @@ fix_modify      AtC mesh create_nodeset rbc  11.9   12.1   -INF INF   -INF INF
 fix_modify      AtC  fix temperature lbc 40.
 fix_modify      AtC  fix temperature rbc 20.
 # initialize filter
-run		100
+run             100
 # set up output, should be before a "run"
 fix_modify      AtC  output bar1d_interpolateFE 100 text
 # run with FE
 reset_timestep 0
-thermo		100
-#run 		10
-run 		10000
+thermo          100
+#run            10
+run             10000
diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_lumped b/examples/PACKAGES/atc/thermal/in.bar1d_lumped
index 153f7b632d..5321c45eb4 100644
--- a/examples/PACKAGES/atc/thermal/in.bar1d_lumped
+++ b/examples/PACKAGES/atc/thermal/in.bar1d_lumped
@@ -5,32 +5,32 @@
 # out # to the FEM on the right.  Insufficient time is captured to reach the
 # linear # steady state, but heat crossing both boundaries should be observed.
 echo both
-units		real
-atom_style	atomic
+units           real
+atom_style      atomic
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
 # NOTE following 3 lines added for restart
 boundary        f p p
 pair_style      lj/cut 13.5
 read_data       temp.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		simRegion block -12 12 -3 3 -3 3
+region          simRegion block -12 12 -3 3 -3 3
 # create atoms, NOTE commented out for restart
-#region		mdRegion block -5 5 -3 3 -3 3
-#boundary	f p p
-#create_box	1 mdRegion
-#create_atoms	1 region mdRegion
-#mass		1 39.95
+#region         mdRegion block -5 5 -3 3 -3 3
+#boundary       f p p
+#create_box     1 mdRegion
+#create_atoms   1 region mdRegion
+#mass           1 39.95
 # specify interal/ghost atoms
-region		mdInternal block -4 4 -3 3 -3 3
-group		internal region mdInternal
-group		ghost subtract all internal
+region          mdInternal block -4 4 -3 3 -3 3
+group           internal region mdInternal
+group           ghost subtract all internal
 # velocities have Vcm = 0, NOTE next three lines commented out for restart
-#velocity	internal create 40. 87287 mom yes loop geom
-#pair_style	lj/cut 13.5
-#pair_coeff  	1 1 .238 3.405 13.5
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+#velocity       internal create 40. 87287 mom yes loop geom
+#pair_style     lj/cut 13.5
+#pair_coeff     1 1 .238 3.405 13.5
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc thermal     Ar_thermal.mat
 fix_modify      AtC boundary ghost
@@ -42,30 +42,30 @@ fix_modify      AtC mesh create 12 1  1  simRegion f p p
 fix_modify      AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in
 fix_modify      AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward
 # fix a temperature
-fix_modify     	AtC  fix temperature all 20.
-#fix_modify	AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
-#fix_modify	AtC  fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 
+fix_modify      AtC  fix temperature all 20.
+#fix_modify     AtC  fix temperature all linear 0 0 0 -0.154 0 0 30.
+#fix_modify     AtC  fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 # output
-thermo		100
+thermo          100
 variable xdof equal 3*count(ghost)
-compute_modify thermo_temp extra ${xdof}
+compute_modify thermo_temp extra/dof ${xdof}
 thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
 thermo_modify  format 1 %6i format 2 %7.2g
 # equilibrate MD field
 #fix_modify      AtC  output bar1d_lumped_initFE 1 text
-timestep	5
-run 		400
-#run 		100
+timestep        5
+run             400
+#run            100
 # change thermostat to hoover
-fix_modify	AtC  unfix temperature all
-#fix_modify	AtC  thermal control flux interpolate
-fix_modify	AtC  control thermal flux faceset obndy
-fix_modify	AtC  control localized_lambda on
+fix_modify      AtC  unfix temperature all
+#fix_modify     AtC  thermal control flux interpolate
+fix_modify      AtC  control thermal flux faceset obndy
+fix_modify      AtC  control localized_lambda on
 fix_modify      AtC  filter type exponential
-fix_modify	AtC  filter scale 10000.0
-fix_modify	AtC  filter on
+fix_modify      AtC  filter scale 10000.0
+fix_modify      AtC  filter on
 # add nodesets
 #               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
 fix_modify      AtC mesh create_nodeset lbc -12.1  -11.9   -INF INF   -INF INF
@@ -73,13 +73,13 @@ fix_modify      AtC mesh create_nodeset rbc  11.9   12.1   -INF INF   -INF INF
 fix_modify      AtC  fix temperature lbc 80.
 fix_modify      AtC  fix temperature rbc 80.
 # initialize
-thermo		10
-run		100
+thermo          10
+run             100
 # relax
 fix_modify      AtC  unfix temperature all
 # output
 fix_modify      AtC  output bar1d_lumpedFE 100 text
 # run with FE
 reset_timestep 0
-thermo		100
-run 		10000
+thermo          100
+run             10000
diff --git a/examples/PACKAGES/atc/two_temperature/in.uniform_heating b/examples/PACKAGES/atc/two_temperature/in.uniform_heating
index 0565fe8449..81a649e847 100644
--- a/examples/PACKAGES/atc/two_temperature/in.uniform_heating
+++ b/examples/PACKAGES/atc/two_temperature/in.uniform_heating
@@ -1,41 +1,41 @@
 # needs description
 #AtC Thermal Coupling
 echo both
-units		real
-atom_style	atomic
-boundary	f p p
+units           real
+atom_style      atomic
+boundary        f p p
 # create domain
-#lattice	type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
-pair_style	lj/cut 13.5
-read_data	uniform_heating.init
+#lattice        type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
+pair_style      lj/cut 13.5
+read_data       uniform_heating.init
 lattice         fcc 5.405 origin 0.25 0.25 0.25
-region		mdRegion block   -8 8 -3 3 -3 3
-region		mdInternal block -6 6 -3 3 -3 3
-group		internal region mdInternal
-neighbor	5. bin
-neigh_modify	every 10 delay 0 check no
+region          mdRegion block   -8 8 -3 3 -3 3
+region          mdInternal block -6 6 -3 3 -3 3
+group           internal region mdInternal
+neighbor        5. bin
+neigh_modify    every 10 delay 0 check no
 #               ID  group atc PhysicsType ParameterFile
 fix             AtC internal   atc two_temperature Ar_ttm.mat
 #               ID  part keywords    nx ny nz region
 fix_modify      AtC mesh create 6 1  1  mdInternal f p p
 fix_modify AtC  internal_quadrature on
 # fix a temperature
-fix_modify     	AtC  initial temperature all 20.
-fix_modify     	AtC  fix     temperature all 20.
-fix_modify     	AtC  initial electron_temperature all 20.
-fix_modify     	AtC  fix     electron_temperature all 20.
+fix_modify      AtC  initial temperature all 20.
+fix_modify      AtC  fix     temperature all 20.
+fix_modify      AtC  initial electron_temperature all 20.
+fix_modify      AtC  fix     electron_temperature all 20.
 # turn on thermostat
-fix_modify	AtC  control thermal rescale 10
+fix_modify      AtC  control thermal rescale 10
 # output
 thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
-thermo		100
+thermo          100
 log uniform_heating.log
 # make thermo output the correct temperature by removing ghost dof
 # variable xdof equal 3*count(ghost)
-# compute_modify thermo_temp extra ${xdof}
+# compute_modify thermo_temp extra/dof ${xdof}
 # equilibrate MD field
-timestep	5
-run 		400
+timestep        5
+run             400
 # change thermostat
 fix_modify  AtC  output uniform_heatingFE 100 text
 fix_modify  AtC  unfix temperature all
@@ -50,4 +50,4 @@ fix_modify AtC  fix temperature rbc 20.
 fix_modify AtC  source temperature  all 6.3363e-10
 # run with FE
 reset_timestep 0
-run 		1000
+run             1000
diff --git a/examples/PACKAGES/charge_regulation/in.chreg-acid b/examples/PACKAGES/charge_regulation/in.chreg-acid
index 68ef5e1b7c..30ae13c6da 100644
--- a/examples/PACKAGES/charge_regulation/in.chreg-acid
+++ b/examples/PACKAGES/charge_regulation/in.chreg-acid
@@ -25,7 +25,7 @@ pair_modify     shift yes
 #########  VERLET INTEGRATION WITH LANGEVIN THERMOSTAT  ###########
 fix             fnve all nve
 compute         dtemp all temp
-compute_modify  dtemp dynamic yes
+compute_modify  dtemp dynamic/dof yes
 fix             fT all langevin 1.0 1.0 1.0 123
 fix_modify      fT temp dtemp
 
diff --git a/examples/PACKAGES/charge_regulation/in.chreg-acid-real b/examples/PACKAGES/charge_regulation/in.chreg-acid-real
index d7225f33ea..361027c596 100644
--- a/examples/PACKAGES/charge_regulation/in.chreg-acid-real
+++ b/examples/PACKAGES/charge_regulation/in.chreg-acid-real
@@ -6,12 +6,12 @@ neighbor        10.0 bin
 read_data       data.chreg-acid-real
 
 #real units
-variable 	sigma equal 7.2	              # particle diameter 0.72 nm	    	
-variable	temperature equal 298         # temperature 298 K
+variable        sigma equal 7.2               # particle diameter 0.72 nm
+variable        temperature equal 298         # temperature 298 K
 variable        kb index 0.0019872067         # kB in Kcal/mol/K
-variable 	epsilon equal ${kb}*${temperature}
-variable	tunit   equal 	2000          # time unit is 2000 fs    
-variable	timestep equal 0.005*${tunit}
+variable        epsilon equal ${kb}*${temperature}
+variable        tunit   equal   2000          # time unit is 2000 fs
+variable        timestep equal 0.005*${tunit}
 
 variable        cut_long equal 12.5*${sigma}
 variable        nevery equal 100
@@ -27,13 +27,13 @@ velocity        all create ${temperature} 8008 loop geom
 pair_style      lj/cut/coul/long ${cut_lj} ${cut_long}
 pair_coeff      * *  ${epsilon} ${sigma}
 kspace_style    pppm 1.0e-3
-dielectric	78
+dielectric      78
 pair_modify     shift yes
 
 #########  VERLET INTEGRATION WITH LANGEVIN THERMOSTAT  ###########
 fix             fnve all nve
 compute         dtemp all temp
-compute_modify  dtemp dynamic yes
+compute_modify  dtemp dynamic/dof yes
 fix             fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123
 fix_modify      fT temp dtemp
 
diff --git a/examples/PACKAGES/charge_regulation/in.chreg-polymer b/examples/PACKAGES/charge_regulation/in.chreg-polymer
index 055032c018..068fe35c90 100644
--- a/examples/PACKAGES/charge_regulation/in.chreg-polymer
+++ b/examples/PACKAGES/charge_regulation/in.chreg-polymer
@@ -17,7 +17,7 @@ dielectric      1.0
 #########  VERLET INTEGRATION WITH LANGEVIN THERMOSTAT  ###########
 fix             fnve all nve
 compute         dtemp all temp
-compute_modify  dtemp dynamic yes
+compute_modify  dtemp dynamic/dof yes
 fix             fT all langevin 1.0 1.0 1.0 123
 fix_modify      fT temp dtemp
 
diff --git a/examples/mc/in.gcmc.lj b/examples/mc/in.gcmc.lj
index a1c7c6eb10..5f007fbf40 100644
--- a/examples/mc/in.gcmc.lj
+++ b/examples/mc/in.gcmc.lj
@@ -3,35 +3,35 @@
 # rho ~ 0.5
 # p ~ 1.5
 # mu_ex ~ 0.0
-# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 
+# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8
 
 # variables modifiable using -var command line switch
 
 variable        mu index -1.25
 variable        temp index 2.0
-variable	disp index 1.0
+variable        disp index 1.0
 variable        lbox index 5.0
 
 # global model settings
 
 units           lj
 atom_style      atomic
-pair_style      lj/cut 3.0 
-pair_modify	tail no # turn of to avoid triggering full_energy
+pair_style      lj/cut 3.0
+pair_modify     tail no # turn of to avoid triggering full_energy
 
 # box
 
-region		box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
-create_box	1 box
+region          box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
+create_box      1 box
 
 # lj parameters
 
-pair_coeff	* * 1.0 1.0
-mass		* 1.0
+pair_coeff      * * 1.0 1.0
+mass            * 1.0
 
 # we recommend setting up a dedicated group for gcmc
 
-group		gcmcgroup type 1
+group           gcmcgroup type 1
 
 # gcmc
 
@@ -39,29 +39,29 @@ fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
 
 # atom count
 
-variable 	type1 atom "type==1"
-group 		type1 dynamic gcmcgroup var type1
+variable        type1 atom "type==1"
+group           type1 dynamic gcmcgroup var type1
 variable        n1 equal count(type1)
 
 # averaging
 
-variable	rho equal density
-variable	p equal press
-variable	nugget equal 1.0e-8
+variable        rho equal density
+variable        p equal press
+variable        nugget equal 1.0e-8
 variable        lambda equal 1.0
-variable     	muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
-fix 		ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
-variable	rhoav equal f_ave[1]
-variable	pav equal f_ave[2]
-variable	muexav equal f_ave[3]
-variable	n1av equal f_ave[4]
+variable        muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
+fix             ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
+variable        rhoav equal f_ave[1]
+variable        pav equal f_ave[2]
+variable        muexav equal f_ave[3]
+variable        n1av equal f_ave[4]
 
 # output
 
-variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
-variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
-variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
-compute_modify  thermo_temp dynamic yes
+variable        tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
+variable        iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
+variable        dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
+compute_modify  thermo_temp dynamic/dof yes
 thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
 thermo          1000
 

From 900c6cf545fe74bacb3adfa0721fa87c9ec5b2db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 1 Jul 2023 18:27:35 -0400
Subject: [PATCH 054/247] remove unused variable

---
 src/REACTION/fix_bond_react.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 83442ecb25..cf99efd099 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -2223,7 +2223,7 @@ note: currently uses global rxnID and onemol variables
 
 double FixBondReact::get_totalcharge()
 {
-  int j,jj,ilocal;
+  int j,jj;
   double *q = atom->q;
   double sim_total_charge = 0.0;
   for (j = 0; j < onemol->natoms; j++) {

From 5878040f26b273c7ff9f56fe6c70c6d194b5d80c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 1 Jul 2023 18:44:57 -0400
Subject: [PATCH 055/247] skip undesired 'make install' targets from bundled
 Kokkos library

---
 cmake/Modules/Packages/KOKKOS.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 8b695667ae..795b087bcb 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -88,7 +88,7 @@ else()
   if(CMAKE_REQUEST_PIC)
     set(CMAKE_POSITION_INDEPENDENT_CODE ON)
   endif()
-  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
+  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR} EXCLUDE_FROM_ALL)
 
   set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
                           ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src

From b7bfc86eaf6cdd354553cd76b670b4ae0d7fdece Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jul 2023 07:07:12 -0400
Subject: [PATCH 056/247] remove unused files still available and used in
 download-build-jpeg-png branch

---
 cmake/CMakeLists.jpeg | 615 -----------------------------------
 cmake/CMakeLists.png  | 741 ------------------------------------------
 cmake/CMakeLists.zlib | 195 -----------
 3 files changed, 1551 deletions(-)
 delete mode 100644 cmake/CMakeLists.jpeg
 delete mode 100644 cmake/CMakeLists.png
 delete mode 100644 cmake/CMakeLists.zlib

diff --git a/cmake/CMakeLists.jpeg b/cmake/CMakeLists.jpeg
deleted file mode 100644
index f0bd85a90d..0000000000
--- a/cmake/CMakeLists.jpeg
+++ /dev/null
@@ -1,615 +0,0 @@
-cmake_minimum_required(VERSION 3.10)
-# When using CMake 3.4 and later, don't export symbols from executables unless
-# the CMAKE_ENABLE_EXPORTS variable is set.
-if(POLICY CMP0065)
-  cmake_policy(SET CMP0065 NEW)
-endif()
-if (POLICY CMP0077)
-  cmake_policy(SET CMP0077 NEW)
-endif()
-if(CMAKE_EXECUTABLE_SUFFIX)
-  set(CMAKE_EXECUTABLE_SUFFIX_TMP ${CMAKE_EXECUTABLE_SUFFIX})
-endif()
-
-project(libjpeg-turbo C)
-set(VERSION 2.1.3)
-set(COPYRIGHT_YEAR "1991-2022")
-string(REPLACE "." ";" VERSION_TRIPLET ${VERSION})
-list(GET VERSION_TRIPLET 0 VERSION_MAJOR)
-list(GET VERSION_TRIPLET 1 VERSION_MINOR)
-list(GET VERSION_TRIPLET 2 VERSION_REVISION)
-function(pad_number NUMBER OUTPUT_LEN)
-  string(LENGTH "${${NUMBER}}" INPUT_LEN)
-  if(INPUT_LEN LESS OUTPUT_LEN)
-    math(EXPR ZEROES "${OUTPUT_LEN} - ${INPUT_LEN} - 1")
-    set(NUM ${${NUMBER}})
-    foreach(C RANGE ${ZEROES})
-      set(NUM "0${NUM}")
-    endforeach()
-    set(${NUMBER} ${NUM} PARENT_SCOPE)
-  endif()
-endfunction()
-pad_number(VERSION_MINOR 3)
-pad_number(VERSION_REVISION 3)
-set(LIBJPEG_TURBO_VERSION_NUMBER ${VERSION_MAJOR}${VERSION_MINOR}${VERSION_REVISION})
-
-# CMake 3.14 and later sets CMAKE_MACOSX_BUNDLE to TRUE by default when
-# CMAKE_SYSTEM_NAME is iOS, tvOS, or watchOS, which breaks the libjpeg-turbo
-# build.  (Specifically, when CMAKE_MACOSX_BUNDLE is TRUE, executables for
-# Apple platforms are built as application bundles, which causes CMake to
-# complain that our install() directives for executables do not specify a
-# BUNDLE DESTINATION.  Even if CMake did not complain, building executables as
-# application bundles would break our iOS packages.)
-set(CMAKE_MACOSX_BUNDLE FALSE)
-
-string(TIMESTAMP DEFAULT_BUILD "%Y%m%d")
-set(BUILD ${DEFAULT_BUILD} CACHE STRING "Build string (default: ${DEFAULT_BUILD})")
-
-# NOTE: On Windows, this does nothing except when using MinGW or Cygwin.
-# CMAKE_BUILD_TYPE has no meaning in Visual Studio, and it always defaults to
-# Debug when using NMake.
-if(NOT CMAKE_BUILD_TYPE)
-  set(CMAKE_BUILD_TYPE Release)
-endif()
-message(STATUS "CMAKE_BUILD_TYPE = ${CMAKE_BUILD_TYPE}")
-
-message(STATUS "VERSION = ${VERSION}, BUILD = ${BUILD}")
-
-include(cmakescripts/PackageInfo.cmake)
-
-# Detect CPU type and whether we're building 64-bit or 32-bit code
-math(EXPR BITS "${CMAKE_SIZEOF_VOID_P} * 8")
-string(TOLOWER ${CMAKE_SYSTEM_PROCESSOR} CMAKE_SYSTEM_PROCESSOR_LC)
-set(COUNT 1)
-foreach(ARCH ${CMAKE_OSX_ARCHITECTURES})
-  if(COUNT GREATER 1)
-    message(FATAL_ERROR "The libjpeg-turbo build system does not support multiple values in CMAKE_OSX_ARCHITECTURES.")
-  endif()
-  math(EXPR COUNT "${COUNT}+1")
-endforeach()
-if(CMAKE_SYSTEM_PROCESSOR_LC MATCHES "x86_64" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "amd64" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "i[0-9]86" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "x86" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "ia32")
-  if(BITS EQUAL 64 OR CMAKE_C_COMPILER_ABI MATCHES "ELF X32")
-    set(CPU_TYPE x86_64)
-  else()
-    set(CPU_TYPE i386)
-  endif()
-  if(NOT CMAKE_SYSTEM_PROCESSOR STREQUAL ${CPU_TYPE})
-    set(CMAKE_SYSTEM_PROCESSOR ${CPU_TYPE})
-  endif()
-elseif(CMAKE_SYSTEM_PROCESSOR_LC STREQUAL "aarch64" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^arm")
-  if(BITS EQUAL 64)
-    set(CPU_TYPE arm64)
-  else()
-    set(CPU_TYPE arm)
-  endif()
-elseif(CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^ppc" OR
-  CMAKE_SYSTEM_PROCESSOR_LC MATCHES "^powerpc")
-  set(CPU_TYPE powerpc)
-else()
-  set(CPU_TYPE ${CMAKE_SYSTEM_PROCESSOR_LC})
-endif()
-if(CMAKE_OSX_ARCHITECTURES MATCHES "x86_64" OR
-  CMAKE_OSX_ARCHITECTURES MATCHES "arm64" OR
-  CMAKE_OSX_ARCHITECTURES MATCHES "i386")
-  set(CPU_TYPE ${CMAKE_OSX_ARCHITECTURES})
-endif()
-if(CMAKE_OSX_ARCHITECTURES MATCHES "ppc")
-  set(CPU_TYPE powerpc)
-endif()
-if(MSVC_IDE AND CMAKE_GENERATOR_PLATFORM MATCHES "arm64")
-  set(CPU_TYPE arm64)
-endif()
-
-message(STATUS "${BITS}-bit build (${CPU_TYPE})")
-
-macro(report_directory var)
-  if(CMAKE_INSTALL_${var} STREQUAL CMAKE_INSTALL_FULL_${var})
-    message(STATUS "CMAKE_INSTALL_${var} = ${CMAKE_INSTALL_${var}}")
-  else()
-    message(STATUS "CMAKE_INSTALL_${var} = ${CMAKE_INSTALL_${var}} (${CMAKE_INSTALL_FULL_${var}})")
-  endif()
-  mark_as_advanced(CLEAR CMAKE_INSTALL_${var})
-endmacro()
-
-set(DIRLIST "BINDIR;DATAROOTDIR;DOCDIR;INCLUDEDIR;LIBDIR")
-if(UNIX)
-  list(APPEND DIRLIST "MANDIR")
-endif()
-foreach(dir ${DIRLIST})
-  report_directory(${dir})
-endforeach()
-
-
-###############################################################################
-# CONFIGURATION OPTIONS
-###############################################################################
-
-macro(boolean_number var)
-  if(${var})
-    set(${var} 1 ${ARGN})
-  else()
-    set(${var} 0 ${ARGN})
-  endif()
-endmacro()
-
-option(ENABLE_SHARED "Build shared libraries" FALSE)
-boolean_number(ENABLE_SHARED)
-option(ENABLE_STATIC "Build static libraries" TRUE)
-boolean_number(ENABLE_STATIC)
-option(REQUIRE_SIMD "Generate a fatal error if SIMD extensions are not available for this platform (default is to fall back to a non-SIMD build)" FALSE)
-boolean_number(REQUIRE_SIMD)
-option(WITH_12BIT "Encode/decode JPEG images with 12-bit samples (implies WITH_ARITH_DEC=0 WITH_ARITH_ENC=0 WITH_JAVA=0 WITH_SIMD=0 WITH_TURBOJPEG=0 )" FALSE)
-boolean_number(WITH_12BIT)
-option(WITH_ARITH_DEC "Include arithmetic decoding support when emulating the libjpeg v6b API/ABI" TRUE)
-boolean_number(WITH_ARITH_DEC)
-option(WITH_ARITH_ENC "Include arithmetic encoding support when emulating the libjpeg v6b API/ABI" TRUE)
-boolean_number(WITH_ARITH_ENC)
-if(CMAKE_C_COMPILER_ABI MATCHES "ELF X32")
-  set(WITH_JAVA 0)
-else()
-  option(WITH_JAVA "Build Java wrapper for the TurboJPEG API library (implies ENABLE_SHARED=1)" FALSE)
-  boolean_number(WITH_JAVA)
-endif()
-option(WITH_JPEG7 "Emulate libjpeg v7 API/ABI (this makes ${CMAKE_PROJECT_NAME} backward-incompatible with libjpeg v6b)" FALSE)
-boolean_number(WITH_JPEG7)
-option(WITH_JPEG8 "Emulate libjpeg v8 API/ABI (this makes ${CMAKE_PROJECT_NAME} backward-incompatible with libjpeg v6b)" FALSE)
-boolean_number(WITH_JPEG8)
-option(WITH_MEM_SRCDST "Include in-memory source/destination manager functions when emulating the libjpeg v6b or v7 API/ABI" TRUE)
-boolean_number(WITH_MEM_SRCDST)
-option(WITH_SIMD "Include SIMD extensions, if available for this platform" FALSE)
-boolean_number(WITH_SIMD)
-option(WITH_TURBOJPEG "Include the TurboJPEG API library and associated test programs" FALSE)
-boolean_number(WITH_TURBOJPEG)
-option(WITH_FUZZ "Build fuzz targets" FALSE)
-
-macro(report_option var desc)
-  if(${var})
-    message(STATUS "${desc} enabled (${var} = ${${var}})")
-  else()
-    message(STATUS "${desc} disabled (${var} = ${${var}})")
-  endif()
-endmacro()
-
-if(WITH_JAVA)
-  set(ENABLE_SHARED 1)
-endif()
-
-# Explicitly setting CMAKE_POSITION_INDEPENDENT_CODE=FALSE disables PIC for all
-# targets, which will cause the shared library builds to fail.  Thus, if shared
-# libraries are enabled and CMAKE_POSITION_INDEPENDENT_CODE is explicitly set
-# to FALSE, we need to unset it, thus restoring the default behavior
-# (automatically using PIC for shared library targets.)
-if(DEFINED CMAKE_POSITION_INDEPENDENT_CODE AND
-  NOT CMAKE_POSITION_INDEPENDENT_CODE AND ENABLE_SHARED)
-  unset(CMAKE_POSITION_INDEPENDENT_CODE CACHE)
-endif()
-
-report_option(ENABLE_SHARED "Shared libraries")
-report_option(ENABLE_STATIC "Static libraries")
-
-if(ENABLE_SHARED)
-  set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_FULL_LIBDIR})
-endif()
-
-if(WITH_JPEG8 OR WITH_JPEG7)
-  set(WITH_ARITH_ENC 1)
-  set(WITH_ARITH_DEC 1)
-endif()
-if(WITH_JPEG8)
-  set(WITH_MEM_SRCDST 0)
-endif()
-
-if(WITH_12BIT)
-  set(WITH_ARITH_DEC 0)
-  set(WITH_ARITH_ENC 0)
-  set(WITH_JAVA 0)
-  set(WITH_SIMD 0)
-  set(WITH_TURBOJPEG 0)
-  set(BITS_IN_JSAMPLE 12)
-else()
-  set(BITS_IN_JSAMPLE 8)
-endif()
-report_option(WITH_12BIT "12-bit JPEG support")
-
-if(WITH_ARITH_DEC)
-  set(D_ARITH_CODING_SUPPORTED 1)
-endif()
-if(NOT WITH_12BIT)
-  report_option(WITH_ARITH_DEC "Arithmetic decoding support")
-endif()
-
-if(WITH_ARITH_ENC)
-  set(C_ARITH_CODING_SUPPORTED 1)
-endif()
-if(NOT WITH_12BIT)
-  report_option(WITH_ARITH_ENC "Arithmetic encoding support")
-endif()
-
-if(NOT WITH_12BIT)
-  report_option(WITH_TURBOJPEG "TurboJPEG API library")
-  report_option(WITH_JAVA "TurboJPEG Java wrapper")
-endif()
-
-if(WITH_MEM_SRCDST)
-  set(MEM_SRCDST_SUPPORTED 1)
-  set(MEM_SRCDST_FUNCTIONS "global:  jpeg_mem_dest;  jpeg_mem_src;")
-endif()
-if(NOT WITH_JPEG8)
-  report_option(WITH_MEM_SRCDST "In-memory source/destination managers")
-endif()
-
-set(SO_AGE 2)
-if(WITH_MEM_SRCDST)
-  set(SO_AGE 3)
-endif()
-
-if(WITH_JPEG8)
-  set(JPEG_LIB_VERSION 80)
-elseif(WITH_JPEG7)
-  set(JPEG_LIB_VERSION 70)
-else()
-  set(JPEG_LIB_VERSION 62)
-endif()
-
-math(EXPR JPEG_LIB_VERSION_DIV10 "${JPEG_LIB_VERSION} / 10")
-math(EXPR JPEG_LIB_VERSION_MOD10 "${JPEG_LIB_VERSION} % 10")
-if(JPEG_LIB_VERSION STREQUAL "62")
-  set(DEFAULT_SO_MAJOR_VERSION ${JPEG_LIB_VERSION})
-else()
-  set(DEFAULT_SO_MAJOR_VERSION ${JPEG_LIB_VERSION_DIV10})
-endif()
-if(JPEG_LIB_VERSION STREQUAL "80")
-  set(DEFAULT_SO_MINOR_VERSION 2)
-else()
-  set(DEFAULT_SO_MINOR_VERSION 0)
-endif()
-
-# This causes SO_MAJOR_VERSION/SO_MINOR_VERSION to reset to defaults if
-# WITH_JPEG7 or WITH_JPEG8 has changed.
-if((DEFINED WITH_JPEG7_INT AND NOT WITH_JPEG7 EQUAL WITH_JPEG7_INT) OR
-  (DEFINED WITH_JPEG8_INT AND NOT WITH_JPEG8 EQUAL WITH_JPEG8_INT))
-  set(FORCE_SO_VERSION "FORCE")
-endif()
-set(WITH_JPEG7_INT ${WITH_JPEG7} CACHE INTERNAL "")
-set(WITH_JPEG8_INT ${WITH_JPEG8} CACHE INTERNAL "")
-
-set(SO_MAJOR_VERSION ${DEFAULT_SO_MAJOR_VERSION} CACHE STRING
-  "Major version of the libjpeg API shared library (default: ${DEFAULT_SO_MAJOR_VERSION})"
-  ${FORCE_SO_VERSION})
-set(SO_MINOR_VERSION ${DEFAULT_SO_MINOR_VERSION} CACHE STRING
-  "Minor version of the libjpeg API shared library (default: ${DEFAULT_SO_MINOR_VERSION})"
-  ${FORCE_SO_VERSION})
-
-set(JPEG_LIB_VERSION_DECIMAL "${JPEG_LIB_VERSION_DIV10}.${JPEG_LIB_VERSION_MOD10}")
-message(STATUS "Emulating libjpeg API/ABI v${JPEG_LIB_VERSION_DECIMAL} (WITH_JPEG7 = ${WITH_JPEG7}, WITH_JPEG8 = ${WITH_JPEG8})")
-message(STATUS "libjpeg API shared library version = ${SO_MAJOR_VERSION}.${SO_AGE}.${SO_MINOR_VERSION}")
-
-# Because the TurboJPEG API library uses versioned symbols and changes the
-# names of functions whenever they are modified in a backward-incompatible
-# manner, it is always backward-ABI-compatible with itself, so the major and
-# minor SO versions don't change.  However, we increase the middle number (the
-# SO "age") whenever functions are added to the API.
-set(TURBOJPEG_SO_MAJOR_VERSION 0)
-set(TURBOJPEG_SO_AGE 2)
-set(TURBOJPEG_SO_VERSION 0.${TURBOJPEG_SO_AGE}.0)
-
-
-###############################################################################
-# COMPILER SETTINGS
-###############################################################################
-
-if(MSVC)
-  option(WITH_CRT_DLL
-    "Link all ${CMAKE_PROJECT_NAME} libraries and executables with the C run-time DLL (msvcr*.dll) instead of the static C run-time library (libcmt*.lib.)  The default is to use the C run-time DLL only with the libraries and executables that need it."
-    FALSE)
-  if(NOT WITH_CRT_DLL)
-    # Use the static C library for all build types
-    foreach(var CMAKE_C_FLAGS CMAKE_C_FLAGS_DEBUG CMAKE_C_FLAGS_RELEASE
-      CMAKE_C_FLAGS_MINSIZEREL CMAKE_C_FLAGS_RELWITHDEBINFO)
-      if(${var} MATCHES "/MD")
-        string(REGEX REPLACE "/MD" "/MT" ${var} "${${var}}")
-      endif()
-    endforeach()
-  endif()
-  add_definitions(-D_CRT_NONSTDC_NO_WARNINGS)
-endif()
-
-if(CMAKE_COMPILER_IS_GNUCC OR CMAKE_C_COMPILER_ID STREQUAL "Clang")
-  # Use the maximum optimization level for release builds
-  foreach(var CMAKE_C_FLAGS_RELEASE CMAKE_C_FLAGS_RELWITHDEBINFO)
-    if(${var} MATCHES "-O2")
-      string(REGEX REPLACE "-O2" "-O3" ${var} "${${var}}")
-    endif()
-  endforeach()
-endif()
-
-if(CMAKE_SYSTEM_NAME STREQUAL "SunOS")
-  if(CMAKE_C_COMPILER_ID MATCHES "SunPro")
-    # Use the maximum optimization level for release builds
-    foreach(var CMAKE_C_FLAGS_RELEASE CMAKE_C_FLAGS_RELWITHDEBINFO)
-      if(${var} MATCHES "-xO3")
-        string(REGEX REPLACE "-xO3" "-xO5" ${var} "${${var}}")
-      endif()
-      if(${var} MATCHES "-xO2")
-        string(REGEX REPLACE "-xO2" "-xO5" ${var} "${${var}}")
-      endif()
-    endforeach()
-  endif()
-endif()
-
-string(TOUPPER ${CMAKE_BUILD_TYPE} CMAKE_BUILD_TYPE_UC)
-
-set(EFFECTIVE_C_FLAGS "${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE_UC}}")
-message(STATUS "Compiler flags = ${EFFECTIVE_C_FLAGS}")
-
-set(EFFECTIVE_LD_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS_${CMAKE_BUILD_TYPE_UC}}")
-message(STATUS "Linker flags = ${EFFECTIVE_LD_FLAGS}")
-
-include(CheckCSourceCompiles)
-include(CheckIncludeFiles)
-include(CheckTypeSize)
-
-check_type_size("size_t" SIZE_T)
-check_type_size("unsigned long" UNSIGNED_LONG)
-
-if(SIZE_T EQUAL UNSIGNED_LONG)
-  check_c_source_compiles("int main(int argc, char **argv) { unsigned long a = argc;  return __builtin_ctzl(a); }"
-    HAVE_BUILTIN_CTZL)
-endif()
-if(MSVC)
-  check_include_files("intrin.h" HAVE_INTRIN_H)
-endif()
-
-if(UNIX)
-  if(CMAKE_CROSSCOMPILING)
-    set(RIGHT_SHIFT_IS_UNSIGNED 0)
-  else()
-    include(CheckCSourceRuns)
-    check_c_source_runs("
-      #include <stdio.h>
-      #include <stdlib.h>
-      int is_shifting_signed (long arg) {
-        long res = arg >> 4;
-        if (res == -0x7F7E80CL)
-          return 1; /* right shift is signed */
-        /* see if unsigned-shift hack will fix it. */
-        /* we can't just test exact value since it depends on width of long... */
-        res |= (~0L) << (32-4);
-        if (res == -0x7F7E80CL)
-          return 0; /* right shift is unsigned */
-        printf(\"Right shift isn't acting as I expect it to.\\\\n\");
-        printf(\"I fear the JPEG software will not work at all.\\\\n\\\\n\");
-        return 0; /* try it with unsigned anyway */
-      }
-      int main (void) {
-        exit(is_shifting_signed(-0x7F7E80B1L));
-      }" RIGHT_SHIFT_IS_UNSIGNED)
-  endif()
-endif()
-
-if(MSVC)
-  set(INLINE_OPTIONS "__inline;inline")
-else()
-  set(INLINE_OPTIONS "__inline__;inline")
-endif()
-option(FORCE_INLINE "Force function inlining" TRUE)
-boolean_number(FORCE_INLINE)
-if(FORCE_INLINE)
-  if(MSVC)
-    list(INSERT INLINE_OPTIONS 0 "__forceinline")
-  else()
-    list(INSERT INLINE_OPTIONS 0 "inline __attribute__((always_inline))")
-    list(INSERT INLINE_OPTIONS 0 "__inline__ __attribute__((always_inline))")
-  endif()
-endif()
-foreach(inline ${INLINE_OPTIONS})
-  check_c_source_compiles("${inline} static int foo(void) { return 0; } int main(void) { return foo(); }"
-    INLINE_WORKS)
-  if(INLINE_WORKS)
-    set(INLINE ${inline})
-    break()
-  endif()
-endforeach()
-if(NOT INLINE_WORKS)
-  message(FATAL_ERROR "Could not determine how to inline functions.")
-endif()
-message(STATUS "INLINE = ${INLINE} (FORCE_INLINE = ${FORCE_INLINE})")
-
-if(WITH_TURBOJPEG)
-  if(MSVC)
-    set(THREAD_LOCAL "__declspec(thread)")
-  else()
-    set(THREAD_LOCAL "__thread")
-  endif()
-  check_c_source_compiles("${THREAD_LOCAL} int i;  int main(void) { i = 0;  return i; }" HAVE_THREAD_LOCAL)
-  if(HAVE_THREAD_LOCAL)
-    message(STATUS "THREAD_LOCAL = ${THREAD_LOCAL}")
-  else()
-    message(WARNING "Thread-local storage is not available.  The TurboJPEG API library's global error handler will not be thread-safe.")
-    unset(THREAD_LOCAL)
-  endif()
-endif()
-
-if(UNIX AND NOT APPLE)
-  file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map "VERS_1 { global: *; };")
-  set(CMAKE_REQUIRED_FLAGS
-    "-Wl,--version-script,${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
-  check_c_source_compiles("int main(void) { return 0; }" HAVE_VERSION_SCRIPT)
-  set(CMAKE_REQUIRED_FLAGS)
-  file(REMOVE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map)
-  if(HAVE_VERSION_SCRIPT)
-    message(STATUS "Linker supports GNU-style version scripts")
-    set(MAPFLAG "-Wl,--version-script,")
-    set(TJMAPFLAG "-Wl,--version-script,")
-  else()
-    message(STATUS "Linker does not support GNU-style version scripts")
-    if(CMAKE_SYSTEM_NAME STREQUAL "SunOS")
-      # The Solaris linker doesn't like our version script for the libjpeg API
-      # library, but the version script for the TurboJPEG API library should
-      # still work.
-      file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map
-        "VERS_1 { global: foo;  local: *; }; VERS_2 { global: foo2; } VERS_1;")
-      set(CMAKE_REQUIRED_FLAGS "-Wl,-M,${CMAKE_CURRENT_BINARY_DIR}/conftest.map -shared")
-      check_c_source_compiles("int foo() { return 0; } int foo2() { return 2; }"
-        HAVE_MAPFILE)
-      set(CMAKE_REQUIRED_FLAGS)
-      file(REMOVE ${CMAKE_CURRENT_BINARY_DIR}/conftest.map)
-      if(HAVE_MAPFILE)
-        message(STATUS "Linker supports mapfiles")
-        set(TJMAPFLAG "-Wl,-M,")
-      else()
-        message(STATUS "Linker does not support mapfiles")
-      endif()
-    endif()
-  endif()
-endif()
-
-# Generate files
-if(WIN32)
-  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/win/jconfig.h.in jconfig.h)
-else()
-  configure_file(jconfig.h.in jconfig.h)
-endif()
-configure_file(jconfigint.h.in jconfigint.h)
-configure_file(jversion.h.in jversion.h)
-if(UNIX)
-  configure_file(libjpeg.map.in libjpeg.map)
-endif()
-
-# Include directories and compiler definitions
-include_directories(${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR})
-
-
-###############################################################################
-# TARGETS
-###############################################################################
-
-if(CMAKE_EXECUTABLE_SUFFIX_TMP)
-  set(CMAKE_EXECUTABLE_SUFFIX ${CMAKE_EXECUTABLE_SUFFIX_TMP})
-endif()
-message(STATUS "CMAKE_EXECUTABLE_SUFFIX = ${CMAKE_EXECUTABLE_SUFFIX}")
-
-set(JPEG_SOURCES jcapimin.c jcapistd.c jccoefct.c jccolor.c jcdctmgr.c jchuff.c
-  jcicc.c jcinit.c jcmainct.c jcmarker.c jcmaster.c jcomapi.c jcparam.c
-  jcphuff.c jcprepct.c jcsample.c jctrans.c jdapimin.c jdapistd.c jdatadst.c
-  jdatasrc.c jdcoefct.c jdcolor.c jddctmgr.c jdhuff.c jdicc.c jdinput.c
-  jdmainct.c jdmarker.c jdmaster.c jdmerge.c jdphuff.c jdpostct.c jdsample.c
-  jdtrans.c jerror.c jfdctflt.c jfdctfst.c jfdctint.c jidctflt.c jidctfst.c
-  jidctint.c jidctred.c jquant1.c jquant2.c jutils.c jmemmgr.c jmemnobs.c)
-
-if(WITH_ARITH_ENC OR WITH_ARITH_DEC)
-  set(JPEG_SOURCES ${JPEG_SOURCES} jaricom.c)
-endif()
-
-if(WITH_ARITH_ENC)
-  set(JPEG_SOURCES ${JPEG_SOURCES} jcarith.c)
-endif()
-
-if(WITH_ARITH_DEC)
-  set(JPEG_SOURCES ${JPEG_SOURCES} jdarith.c)
-endif()
-
-if(WITH_SIMD)
-  add_subdirectory(simd)
-  if(NEON_INTRINSICS)
-    add_definitions(-DNEON_INTRINSICS)
-  endif()
-elseif(NOT WITH_12BIT)
-  message(STATUS "SIMD extensions: None (WITH_SIMD = ${WITH_SIMD})")
-endif()
-if(WITH_SIMD)
-  message(STATUS "SIMD extensions: ${CPU_TYPE} (WITH_SIMD = ${WITH_SIMD})")
-  if(MSVC_IDE OR XCODE)
-    set_source_files_properties(${SIMD_OBJS} PROPERTIES GENERATED 1)
-  endif()
-else()
-  add_library(simd OBJECT jsimd_none.c)
-  if(NOT WIN32 AND (CMAKE_POSITION_INDEPENDENT_CODE OR ENABLE_SHARED))
-    set_target_properties(simd PROPERTIES POSITION_INDEPENDENT_CODE 1)
-  endif()
-endif()
-
-if(WITH_JAVA)
-  add_subdirectory(java)
-endif()
-
-if(ENABLE_SHARED)
-  add_subdirectory(sharedlib)
-endif()
-
-if(ENABLE_STATIC)
-  add_library(jpeg-static STATIC ${JPEG_SOURCES} $<TARGET_OBJECTS:simd>
-    ${SIMD_OBJS})
-  if(NOT MSVC)
-    set_target_properties(jpeg-static PROPERTIES OUTPUT_NAME jpeg)
-  endif()
-endif()
-
-if(WITH_TURBOJPEG)
-  if(ENABLE_SHARED)
-    set(TURBOJPEG_SOURCES ${JPEG_SOURCES} $<TARGET_OBJECTS:simd> ${SIMD_OBJS}
-      turbojpeg.c transupp.c jdatadst-tj.c jdatasrc-tj.c rdbmp.c rdppm.c
-      wrbmp.c wrppm.c)
-    set(TJMAPFILE ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg-mapfile)
-    if(WITH_JAVA)
-      set(TURBOJPEG_SOURCES ${TURBOJPEG_SOURCES} turbojpeg-jni.c)
-      include_directories(${JAVA_INCLUDE_PATH} ${JAVA_INCLUDE_PATH2})
-      set(TJMAPFILE ${CMAKE_CURRENT_SOURCE_DIR}/turbojpeg-mapfile.jni)
-    endif()
-    if(MSVC)
-      configure_file(${CMAKE_SOURCE_DIR}/win/turbojpeg.rc.in
-        ${CMAKE_BINARY_DIR}/win/turbojpeg.rc)
-      set(TURBOJPEG_SOURCES ${TURBOJPEG_SOURCES}
-        ${CMAKE_BINARY_DIR}/win/turbojpeg.rc)
-    endif()
-    add_library(turbojpeg SHARED ${TURBOJPEG_SOURCES})
-    set_property(TARGET turbojpeg PROPERTY COMPILE_FLAGS
-      "-DBMP_SUPPORTED -DPPM_SUPPORTED")
-    if(WIN32)
-      set_target_properties(turbojpeg PROPERTIES DEFINE_SYMBOL DLLDEFINE)
-    endif()
-    if(MINGW)
-      set_target_properties(turbojpeg PROPERTIES LINK_FLAGS -Wl,--kill-at)
-    endif()
-    if(APPLE AND (NOT CMAKE_OSX_DEPLOYMENT_TARGET OR
-                  CMAKE_OSX_DEPLOYMENT_TARGET VERSION_GREATER 10.4))
-      if(NOT CMAKE_SHARED_LIBRARY_RUNTIME_C_FLAG)
-        set(CMAKE_SHARED_LIBRARY_RUNTIME_C_FLAG "-Wl,-rpath,")
-      endif()
-      set_target_properties(turbojpeg PROPERTIES MACOSX_RPATH 1)
-    endif()
-    set_target_properties(turbojpeg PROPERTIES
-      SOVERSION ${TURBOJPEG_SO_MAJOR_VERSION} VERSION ${TURBOJPEG_SO_VERSION})
-    if(TJMAPFLAG)
-      set_target_properties(turbojpeg PROPERTIES
-        LINK_FLAGS "${TJMAPFLAG}${TJMAPFILE}")
-    endif()
-  endif()
-
-  if(ENABLE_STATIC)
-    add_library(turbojpeg-static STATIC ${JPEG_SOURCES} $<TARGET_OBJECTS:simd>
-      ${SIMD_OBJS} turbojpeg.c transupp.c jdatadst-tj.c jdatasrc-tj.c rdbmp.c
-      rdppm.c wrbmp.c wrppm.c)
-    set_property(TARGET turbojpeg-static PROPERTY COMPILE_FLAGS
-      "-DBMP_SUPPORTED -DPPM_SUPPORTED")
-    if(NOT MSVC)
-      set_target_properties(turbojpeg-static PROPERTIES OUTPUT_NAME turbojpeg)
-    endif()
-  endif()
-endif()
-
-if(WIN32)
-  set(USE_SETMODE "-DUSE_SETMODE")
-endif()
-if(WITH_12BIT)
-  set(COMPILE_FLAGS "-DGIF_SUPPORTED -DPPM_SUPPORTED ${USE_SETMODE}")
-else()
-  set(COMPILE_FLAGS "-DBMP_SUPPORTED -DGIF_SUPPORTED -DPPM_SUPPORTED -DTARGA_SUPPORTED ${USE_SETMODE}")
-  set(CJPEG_BMP_SOURCES rdbmp.c rdtarga.c)
-  set(DJPEG_BMP_SOURCES wrbmp.c wrtarga.c)
-endif()
\ No newline at end of file
diff --git a/cmake/CMakeLists.png b/cmake/CMakeLists.png
deleted file mode 100644
index 2521ab41be..0000000000
--- a/cmake/CMakeLists.png
+++ /dev/null
@@ -1,741 +0,0 @@
-# CMakeLists.txt
-
-# Copyright (C) 2018 Cosmin Truta
-# Copyright (C) 2007,2009-2018 Glenn Randers-Pehrson
-# Written by Christian Ehrlicher, 2007
-# Revised by Roger Lowman, 2009-2010
-# Revised by Clifford Yapp, 2011-2012,2017
-# Revised by Roger Leigh, 2016
-# Revised by Andreas Franek, 2016
-# Revised by Sam Serrels, 2017
-# Revised by Vadim Barkov, 2017
-# Revised by Vicky Pfau, 2018
-# Revised by Cameron Cawley, 2018
-# Revised by Cosmin Truta, 2018
-# Revised by Kyle Bentley, 2018
-
-# This code is released under the libpng license.
-# For conditions of distribution and use, see the disclaimer
-# and license in png.h
-
-cmake_minimum_required(VERSION 3.10)
-cmake_policy(VERSION 3.1)
-# When using CMake 3.4 and later, don't export symbols from executables unless
-# the CMAKE_ENABLE_EXPORTS variable is set.
-if(POLICY CMP0065)
-  cmake_policy(SET CMP0065 NEW)
-endif()
-if (POLICY CMP0077)
-  cmake_policy(SET CMP0077 NEW)
-endif()
-set(CMAKE_ALLOW_LOOSE_LOOP_CONSTRUCTS ON)
-
-project(libpng C ASM)
-enable_testing()
-
-set(PNGLIB_MAJOR 1)
-set(PNGLIB_MINOR 6)
-set(PNGLIB_RELEASE 37)
-set(PNGLIB_NAME libpng${PNGLIB_MAJOR}${PNGLIB_MINOR})
-set(PNGLIB_VERSION ${PNGLIB_MAJOR}.${PNGLIB_MINOR}.${PNGLIB_RELEASE})
-
-include(GNUInstallDirs)
-
-# needed packages
-
-# Allow users to specify location of Zlib.
-# Useful if zlib is being built alongside this as a sub-project.
-option(PNG_BUILD_ZLIB "Custom zlib Location, else find_package is used" ON)
-
-if(NOT PNG_BUILD_ZLIB)
-  find_package(ZLIB REQUIRED)
-  include_directories(${ZLIB_INCLUDE_DIR})
-endif()
-
-if(UNIX AND NOT APPLE AND NOT BEOS AND NOT HAIKU)
-  find_library(M_LIBRARY m)
-else()
-  # libm is not needed and/or not available
-  set(M_LIBRARY "")
-endif()
-
-# COMMAND LINE OPTIONS
-option(PNG_SHARED "Build shared lib" OFF)
-option(PNG_STATIC "Build static lib" ON)
-option(PNG_TESTS  "Build libpng tests" OFF)
-
-# Many more configuration options could be added here
-option(PNG_FRAMEWORK "Build OS X framework" OFF)
-option(PNG_DEBUG "Build with debug output" OFF)
-option(PNG_HARDWARE_OPTIMIZATIONS "Enable hardware optimizations" OFF)
-
-set(PNG_PREFIX "" CACHE STRING "Prefix to add to the API function names")
-set(DFA_XTRA "" CACHE FILEPATH "File containing extra configuration settings")
-
-if(PNG_HARDWARE_OPTIMIZATIONS)
-
-# set definitions and sources for arm
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^arm" OR
-  CMAKE_SYSTEM_PROCESSOR MATCHES "^aarch64")
-  set(PNG_ARM_NEON_POSSIBLE_VALUES check on off)
-  set(PNG_ARM_NEON "check" CACHE STRING "Enable ARM NEON optimizations:
-     check: (default) use internal checking code;
-     off: disable the optimizations;
-     on: turn on unconditionally.")
-  set_property(CACHE PNG_ARM_NEON PROPERTY STRINGS
-     ${PNG_ARM_NEON_POSSIBLE_VALUES})
-  list(FIND PNG_ARM_NEON_POSSIBLE_VALUES ${PNG_ARM_NEON} index)
-  if(index EQUAL -1)
-    message(FATAL_ERROR
-            "PNG_ARM_NEON must be one of [${PNG_ARM_NEON_POSSIBLE_VALUES}]")
-  elseif(NOT ${PNG_ARM_NEON} STREQUAL "off")
-    set(libpng_arm_sources
-      arm/arm_init.c
-      arm/filter_neon.S
-      arm/filter_neon_intrinsics.c
-      arm/palette_neon_intrinsics.c)
-
-    if(${PNG_ARM_NEON} STREQUAL "on")
-      add_definitions(-DPNG_ARM_NEON_OPT=2)
-    elseif(${PNG_ARM_NEON} STREQUAL "check")
-      add_definitions(-DPNG_ARM_NEON_CHECK_SUPPORTED)
-    endif()
-  else()
-    add_definitions(-DPNG_ARM_NEON_OPT=0)
-  endif()
-endif()
-
-# set definitions and sources for powerpc
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^powerpc*" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "^ppc64*")
-  set(PNG_POWERPC_VSX_POSSIBLE_VALUES on off)
-  set(PNG_POWERPC_VSX "on" CACHE STRING "Enable POWERPC VSX optimizations:
-     off: disable the optimizations.")
-  set_property(CACHE PNG_POWERPC_VSX PROPERTY STRINGS
-     ${PNG_POWERPC_VSX_POSSIBLE_VALUES})
-  list(FIND PNG_POWERPC_VSX_POSSIBLE_VALUES ${PNG_POWERPC_VSX} index)
-  if(index EQUAL -1)
-    message(FATAL_ERROR
-            "PNG_POWERPC_VSX must be one of [${PNG_POWERPC_VSX_POSSIBLE_VALUES}]")
-  elseif(NOT ${PNG_POWERPC_VSX} STREQUAL "off")
-    set(libpng_powerpc_sources
-      powerpc/powerpc_init.c
-      powerpc/filter_vsx_intrinsics.c)
-    if(${PNG_POWERPC_VSX} STREQUAL "on")
-      add_definitions(-DPNG_POWERPC_VSX_OPT=2)
-    endif()
-  else()
-    add_definitions(-DPNG_POWERPC_VSX_OPT=0)
-  endif()
-endif()
-
-# set definitions and sources for intel
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^i?86" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "^x86_64*")
-  set(PNG_INTEL_SSE_POSSIBLE_VALUES on off)
-  set(PNG_INTEL_SSE "on" CACHE STRING "Enable INTEL_SSE optimizations:
-     off: disable the optimizations")
-  set_property(CACHE PNG_INTEL_SSE PROPERTY STRINGS
-     ${PNG_INTEL_SSE_POSSIBLE_VALUES})
-  list(FIND PNG_INTEL_SSE_POSSIBLE_VALUES ${PNG_INTEL_SSE} index)
-  if(index EQUAL -1)
-    message(FATAL_ERROR
-            "PNG_INTEL_SSE must be one of [${PNG_INTEL_SSE_POSSIBLE_VALUES}]")
-  elseif(NOT ${PNG_INTEL_SSE} STREQUAL "off")
-    set(libpng_intel_sources
-      intel/intel_init.c
-      intel/filter_sse2_intrinsics.c)
-    if(${PNG_INTEL_SSE} STREQUAL "on")
-      add_definitions(-DPNG_INTEL_SSE_OPT=1)
-    endif()
-  else()
-    add_definitions(-DPNG_INTEL_SSE_OPT=0)
-  endif()
-endif()
-
-# set definitions and sources for MIPS
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "mipsel*" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "mips64el*")
-  set(PNG_MIPS_MSA_POSSIBLE_VALUES on off)
-  set(PNG_MIPS_MSA "on" CACHE STRING "Enable MIPS_MSA optimizations:
-     off: disable the optimizations")
-  set_property(CACHE PNG_MIPS_MSA PROPERTY STRINGS
-     ${PNG_MIPS_MSA_POSSIBLE_VALUES})
-  list(FIND PNG_MIPS_MSA_POSSIBLE_VALUES ${PNG_MIPS_MSA} index)
-  if(index EQUAL -1)
-    message(FATAL_ERROR
-            "PNG_MIPS_MSA must be one of [${PNG_MIPS_MSA_POSSIBLE_VALUES}]")
-  elseif(NOT ${PNG_MIPS_MSA} STREQUAL "off")
-    set(libpng_mips_sources
-      mips/mips_init.c
-      mips/filter_msa_intrinsics.c)
-    if(${PNG_MIPS_MSA} STREQUAL "on")
-      add_definitions(-DPNG_MIPS_MSA_OPT=2)
-    endif()
-  else()
-    add_definitions(-DPNG_MIPS_MSA_OPT=0)
-  endif()
-endif()
-
-else(PNG_HARDWARE_OPTIMIZATIONS)
-
-# set definitions and sources for arm
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^arm" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "^aarch64")
-  add_definitions(-DPNG_ARM_NEON_OPT=0)
-endif()
-
-# set definitions and sources for powerpc
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^powerpc*" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "^ppc64*")
-  add_definitions(-DPNG_POWERPC_VSX_OPT=0)
-endif()
-
-# set definitions and sources for intel
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "^i?86" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "^x86_64*")
-  add_definitions(-DPNG_INTEL_SSE_OPT=0)
-endif()
-
-# set definitions and sources for MIPS
-if(CMAKE_SYSTEM_PROCESSOR MATCHES "mipsel*" OR
-   CMAKE_SYSTEM_PROCESSOR MATCHES "mips64el*")
-  add_definitions(-DPNG_MIPS_MSA_OPT=0)
-endif()
-
-endif(PNG_HARDWARE_OPTIMIZATIONS)
-
-# SET LIBNAME
-set(PNG_LIB_NAME png${PNGLIB_MAJOR}${PNGLIB_MINOR})
-
-# to distinguish between debug and release lib
-set(CMAKE_DEBUG_POSTFIX "d")
-
-include(CheckCSourceCompiles)
-option(ld-version-script "Enable linker version script" ON)
-if(ld-version-script AND NOT APPLE)
-  # Check if LD supports linker scripts.
-  file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/conftest.map" "VERS_1 {
-        global: sym;
-        local: *;
-};
-
-VERS_2 {
-        global: sym2;
-                main;
-} VERS_1;
-")
-  set(CMAKE_REQUIRED_FLAGS_SAVE ${CMAKE_REQUIRED_FLAGS})
-  set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS} "-Wl,--version-script='${CMAKE_CURRENT_BINARY_DIR}/conftest.map'")
-  check_c_source_compiles("void sym(void) {}
-void sym2(void) {}
-int main(void) {return 0;}
-" HAVE_LD_VERSION_SCRIPT)
-  if(NOT HAVE_LD_VERSION_SCRIPT)
-    set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS_SAVE} "-Wl,-M -Wl,${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
-  check_c_source_compiles("void sym(void) {}
-void sym2(void) {}
-int main(void) {return 0;}
-" HAVE_SOLARIS_LD_VERSION_SCRIPT)
-  endif()
-  set(CMAKE_REQUIRED_FLAGS ${CMAKE_REQUIRED_FLAGS_SAVE})
-  file(REMOVE "${CMAKE_CURRENT_BINARY_DIR}/conftest.map")
-endif()
-
-# Find symbol prefix.  Likely obsolete and unnecessary with recent
-# toolchains (it's not done in many other projects).
-function(symbol_prefix)
-  set(SYMBOL_PREFIX)
-
-  execute_process(COMMAND "${CMAKE_C_COMPILER}" "-E" "-"
-                  INPUT_FILE /dev/null
-                  OUTPUT_VARIABLE OUT
-                  RESULT_VARIABLE STATUS)
-
-  if(CPP_FAIL)
-    message(WARNING "Failed to run the C preprocessor")
-  endif()
-
-  string(REPLACE "\n" ";" OUT "${OUT}")
-  foreach(line ${OUT})
-    string(REGEX MATCH "^PREFIX=" found_match "${line}")
-    if(found_match)
-      string(REGEX REPLACE "^PREFIX=(.*\)" "\\1" prefix "${line}")
-      string(REGEX MATCH "__USER_LABEL_PREFIX__" found_match "${prefix}")
-      if(found_match)
-        string(REGEX REPLACE "(.*)__USER_LABEL_PREFIX__(.*)" "\\1\\2" prefix "${prefix}")
-      endif()
-      set(SYMBOL_PREFIX "${prefix}")
-    endif()
-  endforeach()
-
-  message(STATUS "Symbol prefix: ${SYMBOL_PREFIX}")
-  set(SYMBOL_PREFIX "${SYMBOL_PREFIX}" PARENT_SCOPE)
-endfunction()
-
-if(UNIX)
-  symbol_prefix()
-endif()
-
-find_program(AWK NAMES gawk awk)
-
-include_directories(${CMAKE_CURRENT_BINARY_DIR})
-
-if(NOT AWK OR ANDROID)
-  # No awk available to generate sources; use pre-built pnglibconf.h
-  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.h.prebuilt
-                 ${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h)
-  add_custom_target(genfiles) # Dummy
-else()
-  include(CMakeParseArguments)
-  # Generate .chk from .out with awk
-  # generate_chk(INPUT inputfile OUTPUT outputfile [DEPENDS dep1 [dep2...]])
-  function(generate_chk)
-    set(options)
-    set(oneValueArgs INPUT OUTPUT)
-    set(multiValueArgs DEPENDS)
-    cmake_parse_arguments(_GC "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
-    if(NOT _GC_INPUT)
-      message(FATAL_ERROR "generate_chk: Missing INPUT argument")
-    endif()
-    if(NOT _GC_OUTPUT)
-      message(FATAL_ERROR "generate_chk: Missing OUTPUT argument")
-    endif()
-
-    add_custom_command(OUTPUT "${_GC_OUTPUT}"
-                       COMMAND "${CMAKE_COMMAND}"
-                               "-DINPUT=${_GC_INPUT}"
-                               "-DOUTPUT=${_GC_OUTPUT}"
-                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/genchk.cmake"
-                       DEPENDS "${_GC_INPUT}" ${_GC_DEPENDS}
-                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-  endfunction()
-
-  # Generate .out from .c with awk
-  # generate_out(INPUT inputfile OUTPUT outputfile [DEPENDS dep1 [dep2...]])
-  function(generate_out)
-    set(options)
-    set(oneValueArgs INPUT OUTPUT)
-    set(multiValueArgs DEPENDS)
-    cmake_parse_arguments(_GO "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
-    if(NOT _GO_INPUT)
-      message(FATAL_ERROR "generate_out: Missing INPUT argument")
-    endif()
-    if(NOT _GO_OUTPUT)
-      message(FATAL_ERROR "generate_out: Missing OUTPUT argument")
-    endif()
-
-    add_custom_command(OUTPUT "${_GO_OUTPUT}"
-                       COMMAND "${CMAKE_COMMAND}"
-                               "-DINPUT=${_GO_INPUT}"
-                               "-DOUTPUT=${_GO_OUTPUT}"
-                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/genout.cmake"
-                       DEPENDS "${_GO_INPUT}" ${_GO_DEPENDS}
-                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-  endfunction()
-
-  # Generate specific source file with awk
-  # generate_source(OUTPUT outputfile [DEPENDS dep1 [dep2...]])
-  function(generate_source)
-    set(options)
-    set(oneValueArgs OUTPUT)
-    set(multiValueArgs DEPENDS)
-    cmake_parse_arguments(_GSO "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN})
-    if(NOT _GSO_OUTPUT)
-      message(FATAL_ERROR "generate_source: Missing OUTPUT argument")
-    endif()
-
-    add_custom_command(OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/${_GSO_OUTPUT}"
-                       COMMAND "${CMAKE_COMMAND}"
-                               "-DOUTPUT=${_GSO_OUTPUT}"
-                               -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake"
-                       DEPENDS ${_GSO_DEPENDS}
-                       WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-  endfunction()
-
-  # Copy file
-  function(generate_copy source destination)
-    add_custom_command(OUTPUT "${destination}"
-                       COMMAND "${CMAKE_COMMAND}" -E remove "${destination}"
-                       COMMAND "${CMAKE_COMMAND}" -E copy "${source}"
-                                                          "${destination}"
-                       DEPENDS "${source}")
-  endfunction()
-
-  # Generate scripts/pnglibconf.h
-  generate_source(OUTPUT "scripts/pnglibconf.c"
-                  DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.dfa"
-                          "${CMAKE_CURRENT_SOURCE_DIR}/scripts/options.awk"
-                          "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h")
-
-  # Generate pnglibconf.c
-  generate_source(OUTPUT "pnglibconf.c"
-                  DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.dfa"
-                          "${CMAKE_CURRENT_SOURCE_DIR}/scripts/options.awk"
-                          "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h")
-
-  if(PNG_PREFIX)
-    set(PNGLIBCONF_H_EXTRA_DEPENDS
-        "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
-        "${CMAKE_CURRENT_SOURCE_DIR}/scripts/macro.lst")
-    set(PNGPREFIX_H_EXTRA_DEPENDS
-        "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out")
-  endif()
-
-  generate_out(INPUT "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out")
-
-  # Generate pnglibconf.h
-  generate_source(OUTPUT "pnglibconf.h"
-                  DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out"
-                          ${PNGLIBCONF_H_EXTRA_DEPENDS})
-
-  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/intprefix.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out"
-               DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
-
-  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/prefix.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
-               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
-                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
-                       "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out")
-
-  # Generate pngprefix.h
-  generate_source(OUTPUT "pngprefix.h"
-                  DEPENDS ${PNGPREFIX_H_EXTRA_DEPENDS})
-
-  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/sym.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
-               DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
-
-  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/symbols.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
-               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
-                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
-                       "${CMAKE_CURRENT_SOURCE_DIR}/scripts/pnglibconf.h.prebuilt")
-
-  generate_out(INPUT "${CMAKE_CURRENT_SOURCE_DIR}/scripts/vers.c"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out"
-               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/png.h"
-                       "${CMAKE_CURRENT_SOURCE_DIR}/pngconf.h"
-                       "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h")
-
-  generate_chk(INPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
-               OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk"
-               DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/checksym.awk"
-                       "${CMAKE_CURRENT_SOURCE_DIR}/scripts/symbols.def")
-
-  add_custom_target(symbol-check DEPENDS
-                    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk")
-
-  generate_copy("${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
-                "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym")
-  generate_copy("${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out"
-                "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers")
-
-  add_custom_target(genvers DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers")
-  add_custom_target(gensym DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym")
-
-  add_custom_target("genprebuilt"
-                    COMMAND "${CMAKE_COMMAND}"
-                            "-DOUTPUT=scripts/pnglibconf.h.prebuilt"
-                            -P "${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake"
-                    WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-
-  # A single target handles generation of all generated files.  If
-  # they are depended upon separately by multiple targets, this
-  # confuses parallel make (it would require a separate top-level
-  # target for each file to track the dependencies properly).
-  add_custom_target(genfiles DEPENDS
-    "${CMAKE_CURRENT_BINARY_DIR}/libpng.sym"
-    "${CMAKE_CURRENT_BINARY_DIR}/libpng.vers"
-    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.c"
-    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h"
-    "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.out"
-    "${CMAKE_CURRENT_BINARY_DIR}/pngprefix.h"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/intprefix.out"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/pnglibconf.c"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/prefix.out"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/sym.out"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.chk"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/symbols.out"
-    "${CMAKE_CURRENT_BINARY_DIR}/scripts/vers.out")
-endif(NOT AWK OR ANDROID)
-
-# OUR SOURCES
-set(libpng_public_hdrs
-  png.h
-  pngconf.h
-  "${CMAKE_CURRENT_BINARY_DIR}/pnglibconf.h"
-)
-set(libpng_private_hdrs
-  pngpriv.h
-  pngdebug.h
-  pnginfo.h
-  pngstruct.h
-)
-if(AWK AND NOT ANDROID)
-  list(APPEND libpng_private_hdrs "${CMAKE_CURRENT_BINARY_DIR}/pngprefix.h")
-endif()
-set(libpng_sources
-  ${libpng_public_hdrs}
-  ${libpng_private_hdrs}
-  png.c
-  pngerror.c
-  pngget.c
-  pngmem.c
-  pngpread.c
-  pngread.c
-  pngrio.c
-  pngrtran.c
-  pngrutil.c
-  pngset.c
-  pngtrans.c
-  pngwio.c
-  pngwrite.c
-  pngwtran.c
-  pngwutil.c
-  ${libpng_arm_sources}
-  ${libpng_intel_sources}
-  ${libpng_mips_sources}
-  ${libpng_powerpc_sources}
-)
-set(pngtest_sources
-  pngtest.c
-)
-set(pngvalid_sources
-  contrib/libtests/pngvalid.c
-)
-set(pngstest_sources
-  contrib/libtests/pngstest.c
-)
-set(pngunknown_sources
-  contrib/libtests/pngunknown.c
-)
-set(pngimage_sources
-  contrib/libtests/pngimage.c
-)
-set(pngfix_sources
-  contrib/tools/pngfix.c
-)
-set(png_fix_itxt_sources
-  contrib/tools/png-fix-itxt.c
-)
-
-if(MSVC)
-  add_definitions(-D_CRT_SECURE_NO_DEPRECATE)
-endif()
-
-if(PNG_DEBUG)
-  add_definitions(-DPNG_DEBUG)
-endif()
-
-# NOW BUILD OUR TARGET
-include_directories(${CMAKE_CURRENT_SOURCE_DIR} ${ZLIB_INCLUDE_DIR})
-
-unset(PNG_LIB_TARGETS)
-
-if(PNG_STATIC)
-  # does not work without changing name
-  set(PNG_LIB_NAME_STATIC png_static)
-  add_library(png_static STATIC ${libpng_sources})
-  add_dependencies(png_static genfiles)
-  # MSVC doesn't use a different file extension for shared vs. static
-  # libs.  We are able to change OUTPUT_NAME to remove the _static
-  # for all other platforms.
-  if(NOT MSVC)
-    set_target_properties(png_static PROPERTIES
-      OUTPUT_NAME "${PNG_LIB_NAME}"
-      CLEAN_DIRECT_OUTPUT 1)
-  else()
-    set_target_properties(png_static PROPERTIES
-      OUTPUT_NAME "${PNG_LIB_NAME}_static"
-      CLEAN_DIRECT_OUTPUT 1)
-  endif()
-  list(APPEND PNG_LIB_TARGETS png_static)
-  if(MSVC)
-    # msvc does not append 'lib' - do it here to have consistent name
-    set_target_properties(png_static PROPERTIES PREFIX "lib")
-  endif()
-  target_link_libraries(png_static ${M_LIBRARY})
-endif()
-
-if(NOT PNG_LIB_TARGETS)
-  message(SEND_ERROR
-    "No library variant selected to build. "
-    "Please enable at least one of the following options: "
-    "PNG_STATIC, PNG_SHARED, PNG_FRAMEWORK")
-endif()
-
-# Set a variable with CMake code which:
-# Creates a symlink from src to dest (if possible) or alternatively
-# copies if different.
-include(CMakeParseArguments)
-
-function(create_symlink DEST_FILE)
-
-  cmake_parse_arguments(S "" "FILE;TARGET" "" ${ARGN})
-
-  if(NOT S_TARGET AND NOT S_FILE)
-    message(FATAL_ERROR "create_symlink: Missing TARGET or FILE argument")
-  endif()
-
-  if(S_TARGET AND S_FILE)
-    message(FATAL_ERROR "create_symlink: Both source file ${S_FILE} and build target ${S_TARGET} arguments are present; can only have one.")
-  endif()
-
-  if(S_FILE)
-    # If we don't need to symlink something that's coming from a build target,
-    # we can go ahead and symlink/copy at configure time.
-    if(CMAKE_HOST_WIN32 AND NOT CYGWIN)
-      execute_process(
-        COMMAND "${CMAKE_COMMAND}" -E copy_if_different ${S_FILE} ${DEST_FILE}
-        WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-    else()
-      execute_process(
-        COMMAND ${CMAKE_COMMAND} -E create_symlink ${S_FILE} ${DEST_FILE}
-        WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
-    endif()
-  endif()
-
-  if(S_TARGET)
-    # We need to use generator expressions, which can be a bit tricky, so for
-    # simplicity make the symlink a POST_BUILD step and use the TARGET
-    # signature of add_custom_command.
-    if(CMAKE_HOST_WIN32 AND NOT CYGWIN)
-      add_custom_command(TARGET ${S_TARGET} POST_BUILD
-        COMMAND "${CMAKE_COMMAND}" -E copy_if_different $<TARGET_LINKER_FILE_NAME:${S_TARGET}> $<TARGET_LINKER_FILE_DIR:${S_TARGET}>/${DEST_FILE})
-    else()
-      add_custom_command(TARGET ${S_TARGET} POST_BUILD
-        COMMAND "${CMAKE_COMMAND}" -E create_symlink $<TARGET_LINKER_FILE_NAME:${S_TARGET}> $<TARGET_LINKER_FILE_DIR:${S_TARGET}>/${DEST_FILE})
-    endif()
-  endif()
-
-endfunction()
-
-# Create source generation scripts.
-configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/genchk.cmake.in
-               ${CMAKE_CURRENT_BINARY_DIR}/scripts/genchk.cmake @ONLY)
-configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/genout.cmake.in
-               ${CMAKE_CURRENT_BINARY_DIR}/scripts/genout.cmake @ONLY)
-configure_file(${CMAKE_CURRENT_SOURCE_DIR}/scripts/gensrc.cmake.in
-               ${CMAKE_CURRENT_BINARY_DIR}/scripts/gensrc.cmake @ONLY)
-
-# libpng is a library so default to 'lib'
-if(NOT DEFINED CMAKE_INSTALL_LIBDIR)
-  set(CMAKE_INSTALL_LIBDIR lib)
-endif()
-
-# CREATE PKGCONFIG FILES
-# We use the same files like ./configure, so we have to set its vars.
-# Only do this on Windows for Cygwin - the files don't make much sense outside
-# of a UNIX look-alike.
-if(NOT WIN32 OR CYGWIN OR MINGW)
-  set(prefix      ${CMAKE_INSTALL_PREFIX})
-  set(exec_prefix ${CMAKE_INSTALL_PREFIX})
-  set(libdir      ${CMAKE_INSTALL_FULL_LIBDIR})
-  set(includedir  ${CMAKE_INSTALL_FULL_INCLUDEDIR})
-  set(LIBS        "-lz -lm")
-  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libpng.pc.in
-    ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}.pc @ONLY)
-  create_symlink(libpng.pc FILE ${PNGLIB_NAME}.pc)
-
-  configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libpng-config.in
-    ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config @ONLY)
-  create_symlink(libpng-config FILE ${PNGLIB_NAME}-config)
-endif()
-
-# SET UP LINKS
-if(PNG_SHARED)
-  set_target_properties(png PROPERTIES
-#   VERSION 16.${PNGLIB_RELEASE}.1.6.37
-    VERSION 16.${PNGLIB_RELEASE}.0
-    SOVERSION 16
-    CLEAN_DIRECT_OUTPUT 1)
-endif()
-
-# INSTALL
-if(NOT SKIP_INSTALL_LIBRARIES AND NOT SKIP_INSTALL_ALL)
-  install(TARGETS ${PNG_LIB_TARGETS}
-          EXPORT libpng
-          RUNTIME DESTINATION bin
-          LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
-          ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
-          FRAMEWORK DESTINATION ${CMAKE_INSTALL_LIBDIR})
-
-  if(PNG_SHARED)
-    # Create a symlink for libpng.dll.a => libpng16.dll.a on Cygwin
-    if(CYGWIN OR MINGW)
-      create_symlink(libpng${CMAKE_IMPORT_LIBRARY_SUFFIX} TARGET png)
-      install(FILES $<TARGET_LINKER_FILE_DIR:png>/libpng${CMAKE_IMPORT_LIBRARY_SUFFIX}
-              DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    endif()
-
-    if(NOT WIN32)
-      create_symlink(libpng${CMAKE_SHARED_LIBRARY_SUFFIX} TARGET png)
-      install(FILES $<TARGET_LINKER_FILE_DIR:png>/libpng${CMAKE_SHARED_LIBRARY_SUFFIX}
-              DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    endif()
-  endif()
-
-  if(PNG_STATIC)
-    if(NOT WIN32 OR CYGWIN OR MINGW)
-      create_symlink(libpng${CMAKE_STATIC_LIBRARY_SUFFIX} TARGET png_static)
-      install(FILES $<TARGET_LINKER_FILE_DIR:png_static>/libpng${CMAKE_STATIC_LIBRARY_SUFFIX}
-              DESTINATION ${CMAKE_INSTALL_LIBDIR})
-    endif()
-  endif()
-endif()
-
-if(NOT SKIP_INSTALL_HEADERS AND NOT SKIP_INSTALL_ALL)
-  install(FILES ${libpng_public_hdrs} DESTINATION include)
-  install(FILES ${libpng_public_hdrs} DESTINATION include/${PNGLIB_NAME})
-endif()
-if(NOT SKIP_INSTALL_EXECUTABLES AND NOT SKIP_INSTALL_ALL)
-  if(NOT WIN32 OR CYGWIN OR MINGW)
-    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/libpng-config DESTINATION bin)
-    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config DESTINATION bin)
-  endif()
-endif()
-
-if(NOT SKIP_INSTALL_PROGRAMS AND NOT SKIP_INSTALL_ALL)
-  install(TARGETS ${PNG_BIN_TARGETS}
-          RUNTIME DESTINATION bin)
-endif()
-
-if(NOT SKIP_INSTALL_FILES AND NOT SKIP_INSTALL_ALL)
-  # Install man pages
-  if(NOT PNG_MAN_DIR)
-    set(PNG_MAN_DIR "share/man")
-  endif()
-  install(FILES libpng.3 libpngpf.3 DESTINATION ${PNG_MAN_DIR}/man3)
-  install(FILES png.5 DESTINATION ${PNG_MAN_DIR}/man5)
-  # Install pkg-config files
-  if(NOT CMAKE_HOST_WIN32 OR CYGWIN OR MINGW)
-    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libpng.pc
-            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
-    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/libpng-config
-            DESTINATION bin)
-    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}.pc
-            DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
-    install(PROGRAMS ${CMAKE_CURRENT_BINARY_DIR}/${PNGLIB_NAME}-config
-            DESTINATION bin)
-  endif()
-endif()
-
-# Create an export file that CMake users can include() to import our targets.
-if(NOT SKIP_INSTALL_EXPORT AND NOT SKIP_INSTALL_ALL)
-  install(EXPORT libpng DESTINATION lib/libpng FILE lib${PNG_LIB_NAME}.cmake)
-endif()
-
-# what's with libpng-manual.txt and all the extra files?
-
-# UNINSTALL
-# do we need this?
-
-# DIST
-# do we need this?
-
-# to create msvc import lib for mingw compiled shared lib
-# pexports libpng.dll > libpng.def
-# lib /def:libpng.def /machine:x86
diff --git a/cmake/CMakeLists.zlib b/cmake/CMakeLists.zlib
deleted file mode 100644
index a33f14ce64..0000000000
--- a/cmake/CMakeLists.zlib
+++ /dev/null
@@ -1,195 +0,0 @@
-cmake_minimum_required(VERSION 3.10)
-# When using CMake 3.4 and later, don't export symbols from executables unless
-# the CMAKE_ENABLE_EXPORTS variable is set.
-if(POLICY CMP0065)
-  cmake_policy(SET CMP0065 NEW)
-endif()
-if (POLICY CMP0077)
-  cmake_policy(SET CMP0077 NEW)
-endif()
-set(CMAKE_ALLOW_LOOSE_LOOP_CONSTRUCTS ON)
-
-project(zlib C)
-
-set(VERSION "1.2.11")
-
-option(ASM686 "Enable building i686 assembly implementation" OFF)
-option(AMD64 "Enable building amd64 assembly implementation" OFF)
-
-set(INSTALL_BIN_DIR "${CMAKE_INSTALL_PREFIX}/bin" CACHE PATH "Installation directory for executables")
-set(INSTALL_LIB_DIR "${CMAKE_INSTALL_PREFIX}/lib" CACHE PATH "Installation directory for libraries")
-set(INSTALL_INC_DIR "${CMAKE_INSTALL_PREFIX}/include" CACHE PATH "Installation directory for headers")
-set(INSTALL_MAN_DIR "${CMAKE_INSTALL_PREFIX}/share/man" CACHE PATH "Installation directory for manual pages")
-set(INSTALL_PKGCONFIG_DIR "${CMAKE_INSTALL_PREFIX}/share/pkgconfig" CACHE PATH "Installation directory for pkgconfig (.pc) files")
-
-include(CheckTypeSize)
-include(CheckFunctionExists)
-include(CheckIncludeFile)
-include(CheckCSourceCompiles)
-
-check_include_file(sys/types.h HAVE_SYS_TYPES_H)
-check_include_file(stdint.h    HAVE_STDINT_H)
-check_include_file(stddef.h    HAVE_STDDEF_H)
-
-#
-# Check to see if we have large file support
-#
-set(CMAKE_REQUIRED_DEFINITIONS -D_LARGEFILE64_SOURCE=1)
-# We add these other definitions here because CheckTypeSize.cmake
-# in CMake 2.4.x does not automatically do so and we want
-# compatibility with CMake 2.4.x.
-if(HAVE_SYS_TYPES_H)
-    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_SYS_TYPES_H)
-endif()
-if(HAVE_STDINT_H)
-    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_STDINT_H)
-endif()
-if(HAVE_STDDEF_H)
-    list(APPEND CMAKE_REQUIRED_DEFINITIONS -DHAVE_STDDEF_H)
-endif()
-check_type_size(off64_t OFF64_T)
-check_type_size(off64_t OFF64_T)
-if(HAVE_OFF64_T)
-   add_definitions(-D_LARGEFILE64_SOURCE=1)
-endif()
-set(CMAKE_REQUIRED_DEFINITIONS) # clear variable
-
-#
-# Check for fseeko
-#
-check_function_exists(fseeko HAVE_FSEEKO)
-if(NOT HAVE_FSEEKO)
-    add_definitions(-DNO_FSEEKO)
-endif()
-
-#
-# Check for unistd.h
-#
-check_include_file(unistd.h Z_HAVE_UNISTD_H)
-
-if(MSVC)
-    set(CMAKE_DEBUG_POSTFIX "d")
-    add_definitions(-D_CRT_SECURE_NO_DEPRECATE)
-    add_definitions(-D_CRT_NONSTDC_NO_DEPRECATE)
-    include_directories(${CMAKE_CURRENT_SOURCE_DIR})
-endif()
-
-if(NOT CMAKE_CURRENT_SOURCE_DIR STREQUAL CMAKE_CURRENT_BINARY_DIR)
-    # If we're doing an out of source build and the user has a zconf.h
-    # in their source tree...
-    if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h)
-        file(RENAME ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h ${CMAKE_CURRENT_SOURCE_DIR}/zconf.h.included)
-  endif()
-endif()
-
-set(ZLIB_PC ${CMAKE_CURRENT_BINARY_DIR}/zlib.pc)
-configure_file( ${CMAKE_CURRENT_SOURCE_DIR}/zlib.pc.cmakein
-		${ZLIB_PC} @ONLY)
-configure_file(	${CMAKE_CURRENT_SOURCE_DIR}/zconf.h.cmakein
-		${CMAKE_CURRENT_BINARY_DIR}/zconf.h @ONLY)
-include_directories(${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_SOURCE_DIR})
-
-
-#============================================================================
-# zlib
-#============================================================================
-
-set(ZLIB_PUBLIC_HDRS
-    ${CMAKE_CURRENT_BINARY_DIR}/zconf.h
-    zlib.h
-)
-set(ZLIB_PRIVATE_HDRS
-    crc32.h
-    deflate.h
-    gzguts.h
-    inffast.h
-    inffixed.h
-    inflate.h
-    inftrees.h
-    trees.h
-    zutil.h
-)
-set(ZLIB_SRCS
-    adler32.c
-    compress.c
-    crc32.c
-    deflate.c
-    gzclose.c
-    gzlib.c
-    gzread.c
-    gzwrite.c
-    inflate.c
-    infback.c
-    inftrees.c
-    inffast.c
-    trees.c
-    uncompr.c
-    zutil.c
-)
-
-if(NOT MINGW)
-    set(ZLIB_DLL_SRCS
-        win32/zlib1.rc # If present will override custom build rule below.
-    )
-endif()
-
-if(CMAKE_COMPILER_IS_GNUCC)
-    if(ASM686)
-        set(ZLIB_ASMS contrib/asm686/match.S)
-    elseif (AMD64)
-        set(ZLIB_ASMS contrib/amd64/amd64-match.S)
-    endif ()
-
-	if(ZLIB_ASMS)
-		add_definitions(-DASMV)
-		set_source_files_properties(${ZLIB_ASMS} PROPERTIES LANGUAGE C COMPILE_FLAGS -DNO_UNDERLINE)
-	endif()
-endif()
-
-if(MSVC)
-    if(ASM686)
-		ENABLE_LANGUAGE(ASM_MASM)
-        set(ZLIB_ASMS
-			contrib/masmx86/inffas32.asm
-			contrib/masmx86/match686.asm
-		)
-    elseif (AMD64)
-		ENABLE_LANGUAGE(ASM_MASM)
-        set(ZLIB_ASMS
-			contrib/masmx64/gvmat64.asm
-			contrib/masmx64/inffasx64.asm
-		)
-    endif()
-
-	if(ZLIB_ASMS)
-		add_definitions(-DASMV -DASMINF)
-	endif()
-endif()
-
-# parse the full version number from zlib.h and include in ZLIB_FULL_VERSION
-file(READ ${CMAKE_CURRENT_SOURCE_DIR}/zlib.h _zlib_h_contents)
-string(REGEX REPLACE ".*#define[ \t]+ZLIB_VERSION[ \t]+\"([-0-9A-Za-z.]+)\".*"
-    "\\1" ZLIB_FULL_VERSION ${_zlib_h_contents})
-
-if(MINGW)
-    # This gets us DLL resource information when compiling on MinGW.
-    if(NOT CMAKE_RC_COMPILER)
-        set(CMAKE_RC_COMPILER windres.exe)
-    endif()
-
-    add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj
-                       COMMAND ${CMAKE_RC_COMPILER}
-                            -D GCC_WINDRES
-                            -I ${CMAKE_CURRENT_SOURCE_DIR}
-                            -I ${CMAKE_CURRENT_BINARY_DIR}
-                            -o ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj
-                            -i ${CMAKE_CURRENT_SOURCE_DIR}/win32/zlib1.rc)
-    set(ZLIB_DLL_SRCS ${CMAKE_CURRENT_BINARY_DIR}/zlib1rc.obj)
-endif(MINGW)
-
-add_library(zlibstatic STATIC ${ZLIB_SRCS} ${ZLIB_ASMS} ${ZLIB_PUBLIC_HDRS} ${ZLIB_PRIVATE_HDRS})
-
-if(UNIX)
-    # On unix-like platforms the library is almost always called libz
-   set_target_properties(zlibstatic PROPERTIES OUTPUT_NAME z)
-endif()
\ No newline at end of file

From d23cebf9f16908ba8d7a587f203570b7ce90b44a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jul 2023 09:53:59 -0400
Subject: [PATCH 057/247] must copy wheel to olddir when -w flag is not given

---
 python/install.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/python/install.py b/python/install.py
index 25784791b4..853479e9f6 100644
--- a/python/install.py
+++ b/python/install.py
@@ -11,7 +11,7 @@ independently and used to build the wheel without installing it.
 """
 
 from __future__ import print_function
-import sys,os,shutil,glob,subprocess
+import sys, os, shutil, glob, subprocess
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='install.py',
@@ -105,12 +105,12 @@ os.system(sys.executable + ' makewheel.py')
 for wheel in glob.glob('lammps-*.whl'):
   if args.wheeldir:
     shutil.copy(wheel, args.wheeldir)
-
-print('wheel = ', wheel)
+  else:
+    shutil.copy(wheel, olddir)
 
 # remove temporary folders and files
 os.chdir(olddir)
-shutil.rmtree('build-python',True)
+shutil.rmtree('build-python', True)
 
 # stop here if we were asked not to install the wheel we created
 if args.noinstall:

From 268faf935b050097cf873f1e233c9405998466b6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jul 2023 10:32:24 -0400
Subject: [PATCH 058/247] avoid overeager flagging of errors for arguments to
 derived classes

---
 src/dump_custom.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index bdbc8ec185..dba72c7478 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -1464,10 +1464,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
       switch (argi.get_type()) {
 
       case ArgInfo::UNKNOWN:
-      case ArgInfo::NONE:
         error->all(FLERR,"Invalid attribute {} in dump {} command",arg[iarg],style);
         break;
 
+      case ArgInfo::NONE:
+        // ignore because this may be a valid argument for a derived dump style class
+        return iarg;
+        break;
+
       // compute value = c_ID
       // if no trailing [], then arg is set to 0, else arg is int between []
 

From 677ff15740c5e993b2a8305d173c1f34db3d75b3 Mon Sep 17 00:00:00 2001
From: "Dan S. Bolintineanu" <dsbolin@sandia.gov>
Date: Mon, 3 Jul 2023 11:52:41 -0600
Subject: [PATCH 059/247] Gran/heat changes

---
 doc/src/pair_granular.rst          | 31 +++++++++++++++++++++++-----
 src/GRANULAR/fix_heat_flow.cpp     | 20 ++++++++----------
 src/GRANULAR/gran_sub_mod_heat.cpp | 33 +++++++++++++++++++++++++++---
 src/GRANULAR/gran_sub_mod_heat.h   | 15 +++++++++++++-
 4 files changed, 79 insertions(+), 20 deletions(-)

diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index 37ff8fcbfe..fb5d5c6338 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -641,22 +641,36 @@ The optional *heat* keyword enables heat conduction. The options currently
 supported are:
 
 1. *none*
-2. *area* : :math:`k_{s}`
+2. *radius* : :math:`k_{s}`
+3. *area* : :math:`h_{s}`
 
 If the *heat* keyword is not specified, the model defaults to *none*.
 
+For *heat* *radius*, the heat
+:math:`Q` conducted between two particles is given by
+
+.. math::
+
+   Q = 2 k_{s} a \Delta T
+
+where :math:`\Delta T` is the difference in the two particles' temperature,
+:math:`k_{s}` is a non-negative numeric value for the conductivity (in units
+of power/(length*temperature)), and :math:`a` is the radius of the contact and 
+depends on the normal force model. This is the model proposed by 
+:ref:`Vargas and McCarthy <VargasMcCarthy2001>`
+
 For *heat* *area*, the heat
 :math:`Q` conducted between two particles is given by
 
 .. math::
 
-   Q = k_{s} A \Delta T
-
+   Q = h_{s} A \Delta T
 
 
 where :math:`\Delta T` is the difference in the two particles' temperature,
-:math:`k_{s}` is a non-negative numeric value for the conductivity, and
-:math:`A` is the area of the contact and depends on the normal force model.
+:math:`h_{s}` is a non-negative numeric value for the heat transfer 
+coefficient (in units of power/(area*temperature)), and :math:`A=\pi a^2` is
+the area of the contact and depends on the normal force model.
 
 Note that the option *none* must either be used in all or none of of the
 *pair_coeff* calls. See :doc:`fix heat/flow <fix_heat_flow>` and
@@ -894,3 +908,10 @@ J. Appl. Mech., ASME 20, 327-344.
 **(Agnolin and Roux 2007)** Agnolin, I. & Roux, J-N. (2007).
 Internal states of model isotropic granular packings.
 I. Assembling process, geometry, and contact networks. Phys. Rev. E, 76, 061302.
+
+.. _VargasMcCarthy2001:
+
+**(Vargas and McCarthy 2001)** Vargas, W.L. and McCarthy, J.J. (2001). 
+Heat conduction in granular materials. 
+AIChE Journal, 47(5), 1052-1059.
+
diff --git a/src/GRANULAR/fix_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp
index a9c110a2e7..16f7755d44 100644
--- a/src/GRANULAR/fix_heat_flow.cpp
+++ b/src/GRANULAR/fix_heat_flow.cpp
@@ -89,23 +89,21 @@ void FixHeatFlow::init()
 
 void FixHeatFlow::setup(int /*vflag*/)
 {
-  // Identify whether this is the first instance of fix heat/flow
-  first_flag = 0;
-
-  int i = 0;
-  auto fixlist = modify->get_fix_by_style("heat/flow");
-  for (const auto &ifix : fixlist) {
-    if (strcmp(ifix->id, id) == 0) break;
-    i++;
-  }
-
-  if (i == 0) first_flag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixHeatFlow::setup_pre_force(int /*vflag*/)
 {
+  // Identify whether this is the first instance of fix heat/flow
+  first_flag = 0;
+  int i = 0;
+  auto fixlist = modify->get_fix_by_style("heat/flow");
+  for (const auto &ifix : fixlist) {
+    if (strcmp(ifix->id, id) == 0) break;
+    i++;
+  }
+  if (i == 0) first_flag = 1;
   pre_force(0);
 }
 
diff --git a/src/GRANULAR/gran_sub_mod_heat.cpp b/src/GRANULAR/gran_sub_mod_heat.cpp
index 75dcd30b73..dc6d50f7ec 100644
--- a/src/GRANULAR/gran_sub_mod_heat.cpp
+++ b/src/GRANULAR/gran_sub_mod_heat.cpp
@@ -41,6 +41,33 @@ double GranSubModHeatNone::calculate_heat()
   return 0.0;
 }
 
+/* ----------------------------------------------------------------------
+   Radius-based heat conduction
+------------------------------------------------------------------------- */
+
+GranSubModHeatRadius::GranSubModHeatRadius(GranularModel *gm, LAMMPS *lmp) : GranSubModHeat(gm, lmp)
+{
+  num_coeffs = 1;
+  contact_radius_flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void GranSubModHeatRadius::coeffs_to_local()
+{
+  conductivity = coeffs[0];
+
+  if (conductivity < 0.0) error->all(FLERR, "Illegal radius heat model");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double GranSubModHeatRadius::calculate_heat()
+{
+  return 2 * conductivity * gm->contact_radius * (gm->Tj - gm->Ti);
+}
+
+
 /* ----------------------------------------------------------------------
    Area-based heat conduction
 ------------------------------------------------------------------------- */
@@ -55,14 +82,14 @@ GranSubModHeatArea::GranSubModHeatArea(GranularModel *gm, LAMMPS *lmp) : GranSub
 
 void GranSubModHeatArea::coeffs_to_local()
 {
-  conductivity = coeffs[0];
+  heat_transfer_coeff = coeffs[0];
 
-  if (conductivity < 0.0) error->all(FLERR, "Illegal area heat model");
+  if (heat_transfer_coeff < 0.0) error->all(FLERR, "Illegal area heat model");
 }
 
 /* ---------------------------------------------------------------------- */
 
 double GranSubModHeatArea::calculate_heat()
 {
-  return conductivity * MY_PI * gm->contact_radius * gm->contact_radius * (gm->Tj - gm->Ti);
+  return heat_transfer_coeff * MY_PI * gm->contact_radius * gm->contact_radius * (gm->Tj - gm->Ti);
 }
diff --git a/src/GRANULAR/gran_sub_mod_heat.h b/src/GRANULAR/gran_sub_mod_heat.h
index 8e5dc2693d..1098a0aa78 100644
--- a/src/GRANULAR/gran_sub_mod_heat.h
+++ b/src/GRANULAR/gran_sub_mod_heat.h
@@ -14,6 +14,7 @@
 #ifdef GRAN_SUB_MOD_CLASS
 // clang-format off
 GranSubModStyle(none,GranSubModHeatNone,HEAT);
+GranSubModStyle(radius,GranSubModHeatRadius,HEAT);
 GranSubModStyle(area,GranSubModHeatArea,HEAT);
 // clang-format on
 #else
@@ -39,6 +40,18 @@ namespace Granular_NS {
     GranSubModHeatNone(class GranularModel *, class LAMMPS *);
     double calculate_heat() override;
   };
+    
+  /* ---------------------------------------------------------------------- */
+
+  class GranSubModHeatRadius : public GranSubModHeat {
+   public:
+    GranSubModHeatRadius(class GranularModel *, class LAMMPS *);
+    void coeffs_to_local() override;
+    double calculate_heat() override;
+
+   protected:
+    double conductivity;
+  };
 
   /* ---------------------------------------------------------------------- */
 
@@ -49,7 +62,7 @@ namespace Granular_NS {
     double calculate_heat() override;
 
    protected:
-    double conductivity;
+    double heat_transfer_coeff;
   };
 
 }    // namespace Granular_NS

From 9dd5ceaf4eee1a81bdd824952368dddcdef2a491 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 3 Jul 2023 15:06:23 -0600
Subject: [PATCH 060/247] Kokkos Makefiles

---
 ...le.spock_kokkos => Makefile.aurora_kokkos} | 25 ++++++++-----------
 ...rusher_kokkos => Makefile.frontier_kokkos} |  4 +--
 2 files changed, 11 insertions(+), 18 deletions(-)
 rename src/MAKE/MACHINES/{Makefile.spock_kokkos => Makefile.aurora_kokkos} (82%)
 rename src/MAKE/MACHINES/{Makefile.crusher_kokkos => Makefile.frontier_kokkos} (94%)

diff --git a/src/MAKE/MACHINES/Makefile.spock_kokkos b/src/MAKE/MACHINES/Makefile.aurora_kokkos
similarity index 82%
rename from src/MAKE/MACHINES/Makefile.spock_kokkos
rename to src/MAKE/MACHINES/Makefile.aurora_kokkos
index 8f7e5bd63d..a263d4cb8c 100644
--- a/src/MAKE/MACHINES/Makefile.spock_kokkos
+++ b/src/MAKE/MACHINES/Makefile.aurora_kokkos
@@ -1,4 +1,4 @@
-# spock_kokkos = KOKKOS/HIP, AMD MI100 GPU and AMD EPYC 7662 "Rome" CPU, Cray MPICH, hipcc compiler, hipFFT
+# aurora_kokkos = KOKKOS/SYCL, Intel Data Center Max (Ponte Vecchio) GPU, Intel Sapphire Rapids CPU, mpicxx compiler
 
 SHELL = /bin/sh
 
@@ -6,14 +6,12 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
-
-CC =		hipcc
-CCFLAGS =	-g -O3 -DNDEBUG -DKOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS
+CC =		mpicxx
+CCFLAGS =	-g -O3 -DNDEBUG
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		hipcc
+LINK =		mpicxx
 LINKFLAGS =	-g -O3
 LIB = 
 SIZE =		size
@@ -21,8 +19,8 @@ SIZE =		size
 ARCHIVE =	ar
 ARFLAGS =	-rc
 SHLIBFLAGS =	-shared
-KOKKOS_DEVICES = HIP
-KOKKOS_ARCH = Zen2,Vega908
+KOKKOS_DEVICES = SYCL
+KOKKOS_ARCH = PVC,SPR
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
@@ -43,9 +41,9 @@ LMP_INC =	-DLAMMPS_GZIP
 # PATH = path for MPI library
 # LIB = name of MPI library
 
-MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I${MPICH_DIR}/include
+MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
 MPI_PATH = 
-MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa
+MPI_LIB =
 
 # FFT library
 # see discussion in Section 3.5.2 of manual
@@ -54,12 +52,9 @@ MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa
 # PATH = path for FFT library
 # LIB = name of FFT library
 
-MY_HIP_EXE = $(shell which hipcc)
-MY_HIP_PATH = $(dir ${MY_HIP_EXE})
-
-FFT_INC = -DFFT_HIPFFT
+FFT_INC =
 FFT_PATH =
-FFT_LIB = -L${MY_HIP_PATH}../lib -lhipfft
+FFT_LIB =
 
 # JPEG and/or PNG library
 # see discussion in Section 3.5.4 of manual
diff --git a/src/MAKE/MACHINES/Makefile.crusher_kokkos b/src/MAKE/MACHINES/Makefile.frontier_kokkos
similarity index 94%
rename from src/MAKE/MACHINES/Makefile.crusher_kokkos
rename to src/MAKE/MACHINES/Makefile.frontier_kokkos
index d6332805f7..ade90e6ffb 100644
--- a/src/MAKE/MACHINES/Makefile.crusher_kokkos
+++ b/src/MAKE/MACHINES/Makefile.frontier_kokkos
@@ -1,4 +1,4 @@
-# crusher_kokkos = KOKKOS/HIP, AMD MI250X GPU and AMD EPYC 7A53 "Optimized 3rd Gen EPYC" CPU, Cray MPICH, hipcc compiler, hipFFT
+# frontier_kokkos = KOKKOS/HIP, AMD MI250X GPU and AMD EPYC 7A53 "Optimized 3rd Gen EPYC" CPU, Cray MPICH, hipcc compiler, hipFFT
 
 SHELL = /bin/sh
 
@@ -6,8 +6,6 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
-
 CC =		hipcc
 CCFLAGS =	-g -O3 -munsafe-fp-atomics -DNDEBUG -DKOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS
 SHFLAGS =	-fPIC

From 9031d7979161afd541f27b268416176158f04d3c Mon Sep 17 00:00:00 2001
From: Stan Moore <stanmoore1@gmail.com>
Date: Mon, 3 Jul 2023 21:47:47 +0000
Subject: [PATCH 061/247] Add Makefile for Perlmutter

---
 src/MAKE/MACHINES/Makefile.frontier_kokkos   |   2 +-
 src/MAKE/MACHINES/Makefile.perlmutter_kokkos | 128 +++++++++++++++++++
 2 files changed, 129 insertions(+), 1 deletion(-)
 create mode 100644 src/MAKE/MACHINES/Makefile.perlmutter_kokkos

diff --git a/src/MAKE/MACHINES/Makefile.frontier_kokkos b/src/MAKE/MACHINES/Makefile.frontier_kokkos
index ade90e6ffb..86cddd12b7 100644
--- a/src/MAKE/MACHINES/Makefile.frontier_kokkos
+++ b/src/MAKE/MACHINES/Makefile.frontier_kokkos
@@ -20,7 +20,7 @@ ARCHIVE =	ar
 ARFLAGS =	-rc
 SHLIBFLAGS =	-shared
 KOKKOS_DEVICES = HIP
-KOKKOS_ARCH = Zen3,Vega90A
+KOKKOS_ARCH = Vega90A,Zen3
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
diff --git a/src/MAKE/MACHINES/Makefile.perlmutter_kokkos b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
new file mode 100644
index 0000000000..2882fb6260
--- /dev/null
+++ b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
@@ -0,0 +1,128 @@
+# perlmutter_kokkos = KOKKOS/CUDA, NVIDIA A100 GPU and AMD EPYC 7763 (Milan) CPU, Cray MPICH, nvcc compiler with gcc
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
+
+CC =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
+LINKFLAGS =	-g -O3
+LIB = 
+SIZE =		size
+
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
+KOKKOS_DEVICES = Cuda
+KOKKOS_ARCH = Ampere80,Zen3
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 3.5 of the manual
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 3.4 of the manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I${MPICH_DIR}/include
+MPI_PATH =
+MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_cuda
+
+# FFT library
+# see discussion in Section 3.5.2 of manual
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_CUFFT
+FFT_PATH = 
+FFT_LIB = -lcufft
+
+# JPEG and/or PNG library
+# see discussion in Section 3.5.4 of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+#  library for loading shared objects (defaults to -ldl, should be empty on Windows)
+# uncomment to change the default
+
+# override DYN_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@
+	$(SIZE) $@
+
+# Library targets
+
+$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
+	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
+	@rm -f $(ARLIB)
+	@ln -s ../$(ARLIB) $(ARLIB)
+
+$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \
+		$(OBJ) $(EXTRA_LIB) $(LIB)
+	@rm -f $(SHLIB)
+	@ln -s ../$(SHLIB) $(SHLIB)
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend

From d57e1be9420699863dce18491fae67842f933285 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Jul 2023 08:13:06 -0400
Subject: [PATCH 062/247] avoid division by zero in angle style dipole

---
 src/DIPOLE/angle_dipole.cpp | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/src/DIPOLE/angle_dipole.cpp b/src/DIPOLE/angle_dipole.cpp
index f6508022db..6ad4a0fb4c 100644
--- a/src/DIPOLE/angle_dipole.cpp
+++ b/src/DIPOLE/angle_dipole.cpp
@@ -31,6 +31,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+static constexpr double SMALL = 1.0e-100;
+
 /* ---------------------------------------------------------------------- */
 
 AngleDipole::AngleDipole(LAMMPS *lmp) : Angle(lmp)
@@ -72,7 +74,7 @@ void AngleDipole::compute(int eflag, int vflag)
 
   double **f = atom->f;
   double delTx, delTy, delTz;
-  double fx, fy, fz, fmod, fmod_sqrtff;
+  double fx, fy, fz, fmod, fmod_len, len;
 
   if (!newton_bond) error->all(FLERR, "'newton' flag for bonded interactions must be 'on'");
 
@@ -87,6 +89,7 @@ void AngleDipole::compute(int eflag, int vflag)
     delz = x[iRef][2] - x[iDip][2];
 
     r = sqrt(delx * delx + dely * dely + delz * delz);
+    if (r < SMALL) continue;
 
     rmu = r * mu[iDip][3];
     cosGamma = (mu[iDip][0] * delx + mu[iDip][1] * dely + mu[iDip][2] * delz) / rmu;
@@ -111,11 +114,13 @@ void AngleDipole::compute(int eflag, int vflag)
     fz = delx * delTy - dely * delTx;
 
     fmod = sqrt(delTx * delTx + delTy * delTy + delTz * delTz) / r;    // magnitude
-    fmod_sqrtff = fmod / sqrt(fx * fx + fy * fy + fz * fz);
+    len = sqrt(fx * fx + fy * fy + fz * fz);
+    if (len < SMALL) continue;
+    fmod_len = fmod / len;
 
-    fi[0] = fx * fmod_sqrtff;
-    fi[1] = fy * fmod_sqrtff;
-    fi[2] = fz * fmod_sqrtff;
+    fi[0] = fx * fmod_len;
+    fi[1] = fy * fmod_len;
+    fi[2] = fz * fmod_len;
 
     fj[0] = -fi[0];
     fj[1] = -fi[1];
@@ -249,6 +254,8 @@ double AngleDipole::single(int type, int iRef, int iDip, int /*iDummy*/)
   domain->minimum_image(delx, dely, delz);
 
   double r = sqrt(delx * delx + dely * dely + delz * delz);
+  if (r < SMALL) return 0.0;
+
   double rmu = r * mu[iDip][3];
   double cosGamma = (mu[iDip][0] * delx + mu[iDip][1] * dely + mu[iDip][2] * delz) / rmu;
   double deltaGamma = cosGamma - cos(gamma0[type]);

From fcf30f4c582003ad6f0fef5b096158694330469d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 09:16:58 -0400
Subject: [PATCH 063/247] modernize example for dumping ellipsoid info to
 visualize with OVITO

---
 examples/ASPHERE/ellipsoid/in.ellipsoid    | 127 +++++++++++----------
 examples/ASPHERE/ellipsoid/in.ellipsoid.mp | 127 +++++++++++----------
 2 files changed, 132 insertions(+), 122 deletions(-)

diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid b/examples/ASPHERE/ellipsoid/in.ellipsoid
index 5e9a20f6e0..2dda95a029 100644
--- a/examples/ASPHERE/ellipsoid/in.ellipsoid
+++ b/examples/ASPHERE/ellipsoid/in.ellipsoid
@@ -1,23 +1,23 @@
 # SRD diffusion demo - ellipsoids
 
-units		lj
-atom_style	ellipsoid
-atom_modify	first big
-dimension	2
+units           lj
+atom_style      ellipsoid
+atom_modify     first big
+dimension       2
 
 # create big ellipsoidal particles
 
-lattice		sq 0.14
-region		box block 0 10 0 10 -0.5 0.5
-create_box	2 box
-create_atoms	1 region box
+lattice         sq 0.14
+region          box block 0 10 0 10 -0.5 0.5
+create_box      2 box
+create_atoms    1 region box
 
-set		type 1 mass 1.0
-set		type 1 shape 3.0 1.0 1.0
-group		big type 1
-set		group big quat/random 29898
+set             type 1 mass 1.0
+set             type 1 shape 3.0 1.0 1.0
+group           big type 1
+set             group big quat/random 29898
 
-velocity	big create 1.44 87287 loop geom
+velocity        big create 1.44 87287 loop geom
 
 # equilibrate big particles
 
@@ -26,57 +26,60 @@ pair_coeff      1 1 1.0 1.0 1 1 1 1 1 1
 pair_coeff      1 2 1.0 1.0 1 1 1 1 1 1 0.0
 pair_coeff      2 2 1.0 1.0 1 1 1 1 1 1 0.0
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
 
-fix		1 big nve/asphere
-fix		2 all enforce2d
+fix             1 big nve/asphere
+fix             2 all enforce2d
 
-compute		rot big temp/asphere
+compute         rot big temp/asphere
+compute         0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump		1 all custom 10 dump.ellipsoid.equil id type x y z &
-#		  quatw quati quatj quatk
+#dump           1 all custom 10 dump.ellipsoid.equil id type x y z &
+#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+#                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-thermo_style	custom step temp c_rot epair etotal press
-thermo		100
+thermo_style    custom step temp c_rot epair etotal press
+thermo          100
 
-run		1000
+run             1000
 
-#undump		1
-unfix		1
-unfix		2
+#undump         1
+unfix           1
+unfix           2
 
 # add small particles as hi density lattice
 
-region		plane block INF INF INF INF -0.001 0.001 units box
-lattice		sq 120.0
-create_atoms	2 region plane
+region          plane block INF INF INF INF -0.001 0.001 units box
+lattice         sq 120.0
+create_atoms    2 region plane
 
-set		type 2 mass 0.01
-group		small type 2
-velocity	small create 1.0 593849 loop geom
+set             type 2 mass 0.01
+group           small type 2
+velocity        small create 1.0 593849 loop geom
 
 # delete overlaps
 # must set 1-2 cutoff to non-zero value
 
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0 2.0
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 0.0 1.0 2.0
 
-neigh_modify	one 10000
+neigh_modify    one 10000
 
-delete_atoms	overlap 1.6 small big
+delete_atoms    overlap 1.6 small big
 
 # SRD run
 
-reset_timestep	0
+reset_timestep  0
 
-neighbor	0.3 multi
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 multi
+neigh_modify    delay 0 every 1 check yes
 
-comm_modify	mode multi group big vel yes
-neigh_modify	include big
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
 
 # no pairwise interactions with small particles
 
@@ -88,29 +91,31 @@ pair_coeff      2 2 1.0 1.0 1 1 1 1 1 1 0.0
 # use fix SRD to push small particles out from inside big ones
 # if comment out, big particles won't see SRD particles
 
-timestep	0.0005
+timestep        0.0005
 
-fix		1 big nve/asphere
-fix	        2 small srd 20 big 1.0 0.25 49894 shift yes 54979 &
-		  collision noslip search 0.2 inside ignore exact no bounce 50
-fix		3 all enforce2d
+fix             1 big nve/asphere
+fix             2 small srd 20 big 1.0 0.25 49894 shift yes 54979 &
+                  collision noslip search 0.2 inside ignore exact no bounce 50
+fix             3 all enforce2d
 
 # diagnostics
 
-compute		tbig big temp/asphere
-variable	pebig equal pe*atoms/count(big)
-variable	ebig equal etotal*atoms/count(big)
-thermo_style	custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
-		f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] &
-		f_2[6] f_2[7] f_2[8] f_2[9] f_2[10] f_2[11] f_2[12]
+compute         tbig big temp/asphere
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+thermo_style    custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
+                f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] &
+                f_2[6] f_2[7] f_2[8] f_2[9] f_2[10] f_2[11] f_2[12]
 
-thermo_modify	temp tbig
-thermo		1000
+thermo_modify   temp tbig
+thermo          1000
 
-#dump		1 all custom 1000 dump.ellipsoid id type x y z &
-#                quatw quati quatj quatk
+#dump           1 all custom 1000 dump.ellipsoid id type x y z &
+#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+#                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-#dump		1 all image 1000 image.*.jpg type type zoom 1.6
-#dump_modify	1 pad 6 adiam 1 1 adiam 2 0.2
+#dump           2 all image 1000 image.*.jpg type type zoom 1.6
+#dump_modify    2 pad 6 adiam 1 1 adiam 2 0.2
 
-run		100000
+run             100000
diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
index 7ce01ad4e1..e950cc86f5 100644
--- a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
+++ b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
@@ -1,23 +1,23 @@
 # SRD viscosity demo - ellipsoids
 
-units		lj
-atom_style	ellipsoid
-atom_modify	first big
-dimension	2
+units           lj
+atom_style      ellipsoid
+atom_modify     first big
+dimension       2
 
 # create big ellipsoidal particles
 
-lattice		sq 0.14
-region		box block 0 10 0 10 -0.5 0.5
-create_box	2 box
-create_atoms	1 region box
+lattice         sq 0.14
+region          box block 0 10 0 10 -0.5 0.5
+create_box      2 box
+create_atoms    1 region box
 
-set		type 1 mass 1.0
-set		type 1 shape 3.0 1.0 1.0
-group		big type 1
-set		group big quat/random 29898
+set             type 1 mass 1.0
+set             type 1 shape 3.0 1.0 1.0
+group           big type 1
+set             group big quat/random 29898
 
-velocity	big create 1.44 87287 loop geom
+velocity        big create 1.44 87287 loop geom
 
 # equilibrate big particles
 
@@ -26,57 +26,60 @@ pair_coeff      1 1 1.0 1.0 1 1 1 1 1 1
 pair_coeff      1 2 1.0 1.0 1 1 1 1 1 1 0.0
 pair_coeff      2 2 1.0 1.0 1 1 1 1 1 1 0.0
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
 
-fix		1 big nve/asphere
-fix		2 all enforce2d
+fix             1 big nve/asphere
+fix             2 all enforce2d
 
-compute		rot big temp/asphere
+compute         rot big temp/asphere
+compute         0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump		1 all custom 10 dump.ellipsoid.equil id type x y z &
-#		  quatw quati quatj quatk
+#dump           1 all custom 10 dump.ellipsoid.equil id type x y z &
+#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+#                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-thermo_style	custom step temp c_rot epair etotal press
-thermo		100
+thermo_style    custom step temp c_rot epair etotal press
+thermo          100
 
-run		1000
+run             1000
 
-#undump		1
-unfix		1
-unfix		2
+#undump         1
+unfix           1
+unfix           2
 
 # add small particles as hi density lattice
 
-region		plane block INF INF INF INF -0.001 0.001 units box
-lattice		sq 120.0
-create_atoms	2 region plane
+region          plane block INF INF INF INF -0.001 0.001 units box
+lattice         sq 120.0
+create_atoms    2 region plane
 
-set		type 2 mass 0.01
-group		small type 2
-velocity	small create 1.0 593849 loop geom
+set             type 2 mass 0.01
+group           small type 2
+velocity        small create 1.0 593849 loop geom
 
 # delete overlaps
 # must set 1-2 cutoff to non-zero value
 
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0 2.0
+pair_style      lj/cut 2.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 0.0 1.0 2.0
 
-neigh_modify	one 10000
+neigh_modify    one 10000
 
-delete_atoms	overlap 1.6 small big
+delete_atoms    overlap 1.6 small big
 
 # SRD run
 
-reset_timestep	0
+reset_timestep  0
 
-neighbor	0.3 multi
-neigh_modify	delay 0 every 1 check yes
+neighbor        0.3 multi
+neigh_modify    delay 0 every 1 check yes
 
-comm_modify	mode multi group big vel yes
-neigh_modify	include big
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
 
 # no pairwise interactions with small particles
 
@@ -88,30 +91,32 @@ pair_coeff      2 2 1.0 1.0 1 1 1 1 1 1 0.0
 # use fix SRD to push small particles out from inside big ones
 # if comment out, big particles won't see SRD particles
 
-timestep	0.0005
+timestep        0.0005
 
-fix		1 big nve/asphere
-fix	        2 small srd 20 big 1.0 0.25 49894 shift yes 54979 &
+fix             1 big nve/asphere
+fix             2 small srd 20 big 1.0 0.25 49894 shift yes 54979 &
                   collision noslip search 0.2 inside ignore exact no bounce 50
-fix		3 small viscosity 20 x y 50
-fix		4 all enforce2d
+fix             3 small viscosity 20 x y 50
+fix             4 all enforce2d
 
 # diagnostics
 
-compute		tbig big temp/asphere
-variable	pebig equal pe*atoms/count(big)
-variable	ebig equal etotal*atoms/count(big)
-thermo_style	custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
-		f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] &
-		f_2[6] f_2[7] f_2[8] f_2[9] f_2[10] f_2[11] f_2[12]
+compute         tbig big temp/asphere
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+thermo_style    custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
+                f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] &
+                f_2[6] f_2[7] f_2[8] f_2[9] f_2[10] f_2[11] f_2[12]
 
-thermo_modify	temp tbig
-thermo		1000
+thermo_modify   temp tbig
+thermo          1000
 
-#dump		1 all custom 500 dump.ellipsoid.mp id type x y z &
-#                quatw quati quatj quatk
+#dump           1 all custom 500 dump.ellipsoid id type x y z &
+#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+#                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-#dump		1 all image 500 image.*.jpg type type zoom 1.6
-#dump_modify	1 pad 6 adiam 1 1 adiam 2 0.2
+#dump           1 all image 500 image.*.jpg type type zoom 1.6
+#dump_modify    1 pad 6 adiam 1 1 adiam 2 0.2
 
-run		50000
+run             50000

From 8ae5ab57fcac05783a82c674ce9727ac1c819b56 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 09:17:27 -0400
Subject: [PATCH 064/247] non-ellipsoid particles you have a 1,0,0,0 quaternion
 and 1,1,1 shape

---
 src/compute_property_atom.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index fc7089fa01..fbb9129b6e 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -1268,7 +1268,7 @@ void ComputePropertyAtom::pack_shapex(int n)
   for (int i = 0; i < nlocal; i++) {
     if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
       buf[n] = 2.0*bonus[ellipsoid[i]].shape[0];
-    else buf[n] = 0.0;
+    else buf[n] = 1.0;
     n += nvalues;
   }
 }
@@ -1285,7 +1285,7 @@ void ComputePropertyAtom::pack_shapey(int n)
   for (int i = 0; i < nlocal; i++) {
     if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
       buf[n] = 2.0*bonus[ellipsoid[i]].shape[1];
-    else buf[n] = 0.0;
+    else buf[n] = 1.0;
     n += nvalues;
   }
 }
@@ -1302,7 +1302,7 @@ void ComputePropertyAtom::pack_shapez(int n)
   for (int i = 0; i < nlocal; i++) {
     if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
       buf[n] = 2.0*bonus[ellipsoid[i]].shape[2];
-    else buf[n] = 0.0;
+    else buf[n] = 1.0;
     n += nvalues;
   }
 }
@@ -1320,7 +1320,7 @@ void ComputePropertyAtom::pack_quatw(int n)
     for (int i = 0; i < nlocal; i++) {
       if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
         buf[n] = bonus[ellipsoid[i]].quat[0];
-      else buf[n] = 0.0;
+      else buf[n] = 1.0;
       n += nvalues;
     }
 

From 02845483d2038b42aecd77d327028d7a0fed9d09 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 6 Jul 2023 09:08:15 -0700
Subject: [PATCH 065/247] add gravity keyword info to fix rigid doc page

---
 doc/src/fix_rigid.rst | 32 ++++++++++++++++++++++++++++----
 1 file changed, 28 insertions(+), 4 deletions(-)

diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index 884d883f5a..098b900050 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -610,10 +610,12 @@ such attributes: the total mass of the rigid body, its center-of-mass
 position, its 6 moments of inertia, its center-of-mass velocity, and
 the 3 image flags of the center-of-mass position.  For rigid bodies
 consisting of point particles or non-overlapping finite-size
-particles, LAMMPS can compute these values accurately.  However, for
-rigid bodies consisting of finite-size particles which overlap each
-other, LAMMPS will ignore the overlaps when computing these 4
-attributes.  The amount of error this induces depends on the amount of
+particles, LAMMPS can compute these values accurately.
+
+However, for rigid bodies consisting of finite-size particles which
+overlap each other, LAMMPS will ignore the overlaps when computing
+these 4 attributes, which means the dynamics of the bodies will be
+incorrect.  The amount of error this induces depends on the amount of
 overlap.  To avoid this issue, the values can be pre-computed
 (e.g. using Monte Carlo integration).
 
@@ -677,6 +679,28 @@ cross periodic boundaries during the simulation.
    auxiliary file will contain one line for every rigid body, even if the
    original file only listed a subset of the rigid bodies.
 
+If the system has rigid bodies with finite-size overlapping particles
+and the model uses the :doc:`fix gravity <fix_gravity>` command to
+apply a gravitational force to the rigid bodies, then the *gravity*
+keyword should be used in the following manner.
+
+First, the group specified for the :doc:`fix gravity <fix_gravity>`
+command should not include any atoms in rigid bodies which have
+overlapping particles.  It can be empty (see the :doc:`group empty
+<group>` command) or only contain single particles not in rigid
+bodies, e.g. background particles.
+
+Second, the *infile* keyword should be used to specify the total mass
+and other properties of the rigid bodies with overlaps, so that their
+dyamics will be modeled correctly, as explained above.
+
+Third, the *gravity* keyword should be used the with the ID of the
+:doc:`fix gravity <fix_gravity>` command as its argument.  The rigid
+fixes will access gravity fix to extract the current direction of the
+gravity vector at each timestep (which can be static or dynamic).  A
+gravity force will then be applied to each rigid body at its
+center-of-mass position using its total mass.
+
 ----------
 
 If you use a :doc:`temperature compute <compute>` with a group that

From 6e41ac7ead41188a9660ddd8074aa76a9f1d342c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Thu, 6 Jul 2023 09:14:00 -0700
Subject: [PATCH 066/247] fix typo

---
 doc/src/fix_rigid.rst | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index 098b900050..7650822626 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -696,9 +696,9 @@ dyamics will be modeled correctly, as explained above.
 
 Third, the *gravity* keyword should be used the with the ID of the
 :doc:`fix gravity <fix_gravity>` command as its argument.  The rigid
-fixes will access gravity fix to extract the current direction of the
-gravity vector at each timestep (which can be static or dynamic).  A
-gravity force will then be applied to each rigid body at its
+fixes will access the gravity fix to extract the current direction of
+the gravity vector at each timestep (which can be static or dynamic).
+A gravity force will then be applied to each rigid body at its
 center-of-mass position using its total mass.
 
 ----------

From cac82473836961e7fddbdc068e3848939a07ae29 Mon Sep 17 00:00:00 2001
From: "Dan S. Bolintineanu" <dsbolin@sandia.gov>
Date: Thu, 6 Jul 2023 11:19:22 -0600
Subject: [PATCH 067/247] Modified doc page for pair granular to include flux
 as extra pairwise quantity

---
 doc/src/pair_granular.rst | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index fb5d5c6338..730eff9eee 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -763,15 +763,17 @@ The single() function of these pair styles returns 0.0 for the energy
 of a pairwise interaction, since energy is not conserved in these
 dissipative potentials.  It also returns only the normal component of
 the pairwise interaction force.  However, the single() function also
-calculates 12 extra pairwise quantities.  The first 3 are the
+calculates 13 extra pairwise quantities.  The first 3 are the
 components of the tangential force between particles I and J, acting
 on particle I.  The fourth is the magnitude of this tangential force.
 The next 3 (5-7) are the components of the rolling torque acting on
 particle I. The next entry (8) is the magnitude of the rolling torque.
 The next entry (9) is the magnitude of the twisting torque acting
 about the vector connecting the two particle centers.
-The last 3 (10-12) are the components of the vector connecting
-the centers of the two particles (x_I - x_J).
+The next 3 (10-12) are the components of the vector connecting
+the centers of the two particles (x_I - x_J). The last quantity (13)
+is the heat flow between the two particles, set to 0 if no heat model
+is active.
 
 These extra quantities can be accessed by the :doc:`compute pair/local <compute_pair_local>` command, as *p1*, *p2*, ...,
 *p12*\ .

From b66a5cd225e7a8b020cf3d5518f43e722acbb1c5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 13:31:00 -0400
Subject: [PATCH 068/247] fix another typo

---
 doc/src/fix_rigid.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index 7650822626..b6c2c99071 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -692,7 +692,7 @@ bodies, e.g. background particles.
 
 Second, the *infile* keyword should be used to specify the total mass
 and other properties of the rigid bodies with overlaps, so that their
-dyamics will be modeled correctly, as explained above.
+dynamics will be modeled correctly, as explained above.
 
 Third, the *gravity* keyword should be used the with the ID of the
 :doc:`fix gravity <fix_gravity>` command as its argument.  The rigid

From 55b7b3d9992a22522bd85553389b5eda16a8ad65 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 14:03:07 -0400
Subject: [PATCH 069/247] whitespace fixes

---
 doc/src/pair_granular.rst        | 10 +++++-----
 src/GRANULAR/gran_sub_mod_heat.h |  2 +-
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index 730eff9eee..c54df44d95 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -655,8 +655,8 @@ For *heat* *radius*, the heat
 
 where :math:`\Delta T` is the difference in the two particles' temperature,
 :math:`k_{s}` is a non-negative numeric value for the conductivity (in units
-of power/(length*temperature)), and :math:`a` is the radius of the contact and 
-depends on the normal force model. This is the model proposed by 
+of power/(length*temperature)), and :math:`a` is the radius of the contact and
+depends on the normal force model. This is the model proposed by
 :ref:`Vargas and McCarthy <VargasMcCarthy2001>`
 
 For *heat* *area*, the heat
@@ -668,7 +668,7 @@ For *heat* *area*, the heat
 
 
 where :math:`\Delta T` is the difference in the two particles' temperature,
-:math:`h_{s}` is a non-negative numeric value for the heat transfer 
+:math:`h_{s}` is a non-negative numeric value for the heat transfer
 coefficient (in units of power/(area*temperature)), and :math:`A=\pi a^2` is
 the area of the contact and depends on the normal force model.
 
@@ -913,7 +913,7 @@ I. Assembling process, geometry, and contact networks. Phys. Rev. E, 76, 061302.
 
 .. _VargasMcCarthy2001:
 
-**(Vargas and McCarthy 2001)** Vargas, W.L. and McCarthy, J.J. (2001). 
-Heat conduction in granular materials. 
+**(Vargas and McCarthy 2001)** Vargas, W.L. and McCarthy, J.J. (2001).
+Heat conduction in granular materials.
 AIChE Journal, 47(5), 1052-1059.
 
diff --git a/src/GRANULAR/gran_sub_mod_heat.h b/src/GRANULAR/gran_sub_mod_heat.h
index 1098a0aa78..5f264cb913 100644
--- a/src/GRANULAR/gran_sub_mod_heat.h
+++ b/src/GRANULAR/gran_sub_mod_heat.h
@@ -40,7 +40,7 @@ namespace Granular_NS {
     GranSubModHeatNone(class GranularModel *, class LAMMPS *);
     double calculate_heat() override;
   };
-    
+
   /* ---------------------------------------------------------------------- */
 
   class GranSubModHeatRadius : public GranSubModHeat {

From 3e4b66378a4a31b243249cc2893efa54360b496a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 14:06:31 -0400
Subject: [PATCH 070/247] typo

---
 doc/src/pair_granular.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index c54df44d95..bc469412d9 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -657,7 +657,7 @@ where :math:`\Delta T` is the difference in the two particles' temperature,
 :math:`k_{s}` is a non-negative numeric value for the conductivity (in units
 of power/(length*temperature)), and :math:`a` is the radius of the contact and
 depends on the normal force model. This is the model proposed by
-:ref:`Vargas and McCarthy <VargasMcCarthy2001>`
+:ref:`Vargas and McCarthy <VargasMcCarthy2001>`.
 
 For *heat* *area*, the heat
 :math:`Q` conducted between two particles is given by

From bf0372280e42d46f02d12d392fc30a3d97a29d71 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 14:59:09 -0400
Subject: [PATCH 071/247] remove dead code

---
 src/GRANULAR/fix_heat_flow.cpp | 6 ------
 src/GRANULAR/fix_heat_flow.h   | 1 -
 2 files changed, 7 deletions(-)

diff --git a/src/GRANULAR/fix_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp
index 16f7755d44..e948e5454f 100644
--- a/src/GRANULAR/fix_heat_flow.cpp
+++ b/src/GRANULAR/fix_heat_flow.cpp
@@ -87,12 +87,6 @@ void FixHeatFlow::init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixHeatFlow::setup(int /*vflag*/)
-{
-}
-
-/* ---------------------------------------------------------------------- */
-
 void FixHeatFlow::setup_pre_force(int /*vflag*/)
 {
   // Identify whether this is the first instance of fix heat/flow
diff --git a/src/GRANULAR/fix_heat_flow.h b/src/GRANULAR/fix_heat_flow.h
index 5a06eed4d3..89fabc5a4d 100644
--- a/src/GRANULAR/fix_heat_flow.h
+++ b/src/GRANULAR/fix_heat_flow.h
@@ -30,7 +30,6 @@ class FixHeatFlow : public Fix {
 
   int setmask() override;
   void init() override;
-  void setup(int) override;
   void setup_pre_force(int) override;
   void pre_force(int) override;
   void final_integrate() override;

From 6d8f5a38ea44270cad55d208076ddd3a149b7f90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 15:03:38 -0400
Subject: [PATCH 072/247] improve error messages

---
 src/GRANULAR/fix_heat_flow.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/GRANULAR/fix_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp
index e948e5454f..519b7f731d 100644
--- a/src/GRANULAR/fix_heat_flow.cpp
+++ b/src/GRANULAR/fix_heat_flow.cpp
@@ -33,7 +33,7 @@ enum {NONE, CONSTANT, TYPE};
 FixHeatFlow::FixHeatFlow(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix command");
+  if (narg < 4) utils::missing_cmd_args(FLERR,"fix heat/flow", error);
 
   cp_style = NONE;
   comm_forward = 1;
@@ -41,24 +41,24 @@ FixHeatFlow::FixHeatFlow(LAMMPS *lmp, int narg, char **arg) :
 
   int ntypes = atom->ntypes;
   if (strcmp(arg[3],"constant") == 0) {
-    if (narg != 5) error->all(FLERR,"Illegal fix command");
+    if (narg != 5) error->all(FLERR,"Illegal fix heat/flow constant command");
     cp_style = CONSTANT;
     cp = utils::numeric(FLERR,arg[4],false,lmp);
-    if (cp < 0.0) error->all(FLERR,"Illegal fix command");
+    if (cp < 0.0) error->all(FLERR,"Illegal fix heat/flow constant command value");
   } else if (strcmp(arg[3],"type") == 0) {
-    if (narg != 4 + ntypes) error->all(FLERR,"Illegal fix command");
+    if (narg != 4 + ntypes) error->all(FLERR,"Illegal fix heat/flow type command");
     cp_style = TYPE;
-    memory->create(cp_type,ntypes+1,"fix/temp/integrate:cp_type");
+    memory->create(cp_type,ntypes+1,"fix_heat_flow:cp_type");
     for (int i = 1; i <= ntypes; i++) {
       cp_type[i] = utils::numeric(FLERR,arg[3+i],false,lmp);
-      if (cp_type[i] < 0.0) error->all(FLERR,"Illegal fix command");
+      if (cp_type[i] < 0.0) error->all(FLERR,"Illegal fix heat/flow type command value");
     }
   } else {
-    error->all(FLERR,"Illegal fix command");
+    error->all(FLERR,"Unknown fix heat/flow keyword {}", arg[3]);
   }
 
   if (cp_style == NONE)
-    error->all(FLERR, "Must specify specific heat in fix temp/integrate");
+    error->all(FLERR, "Must specify specific heat in fix heat/flow");
   dynamic_group_allow = 1;
 }
 
@@ -80,9 +80,9 @@ void FixHeatFlow::init()
   dt = update->dt;
 
   if (!atom->temperature_flag)
-    error->all(FLERR,"Fix temp/integrate requires atom style with temperature property");
+    error->all(FLERR,"Fix heat/flow requires atom style with temperature property");
   if (!atom->heatflow_flag)
-    error->all(FLERR,"Fix temp/integrate requires atom style with heatflow property");
+    error->all(FLERR,"Fix heat/flow requires atom style with heatflow property");
 }
 
 /* ---------------------------------------------------------------------- */

From 6f289df9806de41c8c0231067bef45510f0c9b4a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2023 15:05:36 -0400
Subject: [PATCH 073/247] enable and apply clang-format

---
 src/GRANULAR/fix_heat_flow.cpp | 53 ++++++++++++++--------------------
 1 file changed, 21 insertions(+), 32 deletions(-)

diff --git a/src/GRANULAR/fix_heat_flow.cpp b/src/GRANULAR/fix_heat_flow.cpp
index 519b7f731d..d0d7a73ce6 100644
--- a/src/GRANULAR/fix_heat_flow.cpp
+++ b/src/GRANULAR/fix_heat_flow.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,39 +25,37 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum {NONE, CONSTANT, TYPE};
+enum { NONE, CONSTANT, TYPE };
 
 /* ---------------------------------------------------------------------- */
 
-FixHeatFlow::FixHeatFlow(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
+FixHeatFlow::FixHeatFlow(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg < 4) utils::missing_cmd_args(FLERR,"fix heat/flow", error);
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix heat/flow", error);
 
   cp_style = NONE;
   comm_forward = 1;
   comm_reverse = 1;
 
   int ntypes = atom->ntypes;
-  if (strcmp(arg[3],"constant") == 0) {
-    if (narg != 5) error->all(FLERR,"Illegal fix heat/flow constant command");
+  if (strcmp(arg[3], "constant") == 0) {
+    if (narg != 5) error->all(FLERR, "Illegal fix heat/flow constant command");
     cp_style = CONSTANT;
-    cp = utils::numeric(FLERR,arg[4],false,lmp);
-    if (cp < 0.0) error->all(FLERR,"Illegal fix heat/flow constant command value");
-  } else if (strcmp(arg[3],"type") == 0) {
-    if (narg != 4 + ntypes) error->all(FLERR,"Illegal fix heat/flow type command");
+    cp = utils::numeric(FLERR, arg[4], false, lmp);
+    if (cp < 0.0) error->all(FLERR, "Illegal fix heat/flow constant command value");
+  } else if (strcmp(arg[3], "type") == 0) {
+    if (narg != 4 + ntypes) error->all(FLERR, "Illegal fix heat/flow type command");
     cp_style = TYPE;
-    memory->create(cp_type,ntypes+1,"fix_heat_flow:cp_type");
+    memory->create(cp_type, ntypes + 1, "fix_heat_flow:cp_type");
     for (int i = 1; i <= ntypes; i++) {
-      cp_type[i] = utils::numeric(FLERR,arg[3+i],false,lmp);
-      if (cp_type[i] < 0.0) error->all(FLERR,"Illegal fix heat/flow type command value");
+      cp_type[i] = utils::numeric(FLERR, arg[3 + i], false, lmp);
+      if (cp_type[i] < 0.0) error->all(FLERR, "Illegal fix heat/flow type command value");
     }
   } else {
-    error->all(FLERR,"Unknown fix heat/flow keyword {}", arg[3]);
+    error->all(FLERR, "Unknown fix heat/flow keyword {}", arg[3]);
   }
 
-  if (cp_style == NONE)
-    error->all(FLERR, "Must specify specific heat in fix heat/flow");
+  if (cp_style == NONE) error->all(FLERR, "Must specify specific heat in fix heat/flow");
   dynamic_group_allow = 1;
 }
 
@@ -80,9 +77,9 @@ void FixHeatFlow::init()
   dt = update->dt;
 
   if (!atom->temperature_flag)
-    error->all(FLERR,"Fix heat/flow requires atom style with temperature property");
+    error->all(FLERR, "Fix heat/flow requires atom style with temperature property");
   if (!atom->heatflow_flag)
-    error->all(FLERR,"Fix heat/flow requires atom style with heatflow property");
+    error->all(FLERR, "Fix heat/flow requires atom style with heatflow property");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -130,19 +127,14 @@ void FixHeatFlow::final_integrate()
   if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
   // add ghost contributions to heatflow if first instance of fix
-  if (first_flag)
-    comm->reverse_comm(this);
+  if (first_flag) comm->reverse_comm(this);
 
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit) {
-        temperature[i] += dt * heatflow[i] / (calc_cp(i) * rmass[i]);
-      }
+      if (mask[i] & groupbit) temperature[i] += dt * heatflow[i] / (calc_cp(i) * rmass[i]);
   } else {
     for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit) {
-        temperature[i] += dt * heatflow[i] / (calc_cp(i) * mass[type[i]]);
-      }
+      if (mask[i] & groupbit) temperature[i] += dt * heatflow[i] / (calc_cp(i) * mass[type[i]]);
   }
 }
 
@@ -211,9 +203,7 @@ int FixHeatFlow::pack_reverse_comm(int n, int first, double *buf)
   int last = first + n;
   double *heatflow = atom->heatflow;
 
-  for (int i = first; i < last; i++) {
-    buf[m++] = heatflow[i];
-  }
+  for (int i = first; i < last; i++) { buf[m++] = heatflow[i]; }
 
   return m;
 }
@@ -225,6 +215,5 @@ void FixHeatFlow::unpack_reverse_comm(int n, int *list, double *buf)
   int m = 0;
   double *heatflow = atom->heatflow;
 
-  for (int i = 0; i < n; i++)
-    heatflow[list[i]] += buf[m++];
+  for (int i = 0; i < n; i++) heatflow[list[i]] += buf[m++];
 }

From a3b9914f62423731607a5d7f5d7e2b41658656b4 Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Thu, 6 Jul 2023 17:48:49 -0600
Subject: [PATCH 074/247] make error messages consistent with keyword values
 yes/no. Allow coul weight for 1-2 bonds to be zero for break no to eliminate
 bonded atoms from neighbor list when bonds cannot break

---
 doc/src/Howto_bpm.rst           |  6 +++++-
 doc/src/bond_bpm_rotational.rst |  4 ++--
 doc/src/bond_bpm_spring.rst     |  4 ++--
 src/BPM/bond_bpm.cpp            | 18 +++++++++---------
 4 files changed, 18 insertions(+), 14 deletions(-)

diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst
index 8b84e96b99..1c30b177e7 100644
--- a/doc/src/Howto_bpm.rst
+++ b/doc/src/Howto_bpm.rst
@@ -107,7 +107,11 @@ bond lists is expensive.  By setting the lj weight for 1-2 bonds to
 zero, this turns off pairwise interactions.  Even though there are no
 charges in BPM models, setting a nonzero coul weight for 1-2 bonds
 ensures all bonded neighbors are still included in the neighbor list
-in case bonds break between neighbor list builds.
+in case bonds break between neighbor list builds. If bond breakage is
+disabled during a simulation run by setting the *break* keyword to *no*,
+a zero coul weight for 1-2 bonds can be used to exclude bonded neighbors
+from the neighbor list builds. This can be useful for post-processing,
+or to determine pair interaction properties between distinct bonded particles.
 
 To monitor the fracture of bonds in the system, all BPM bond styles
 have the ability to record instances of bond breakage to output using
diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index cfacfde2cd..7459d491d6 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -234,8 +234,8 @@ This bond style is part of the BPM package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package
 <Build_package>` page for more info.
 
-By default if pair interactions are to be disabled, this bond style
-requires setting
+By default if pair interactions between bonded atoms are to be disabled,
+this bond style requires setting
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst
index 2376b8e077..04ff4d5991 100644
--- a/doc/src/bond_bpm_spring.rst
+++ b/doc/src/bond_bpm_spring.rst
@@ -191,8 +191,8 @@ This bond style is part of the BPM package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package
 <Build_package>` page for more info.
 
-By default if pair interactions are to be disabled, this bond style
-requires setting
+By default if pair interactions between bonded atoms are to be disabled,
+this bond style requires setting
 
 .. code-block:: LAMMPS
 
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index d965a19067..4f3577b2ca 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -96,7 +96,7 @@ void BondBPM::init_style()
   if (overlay_flag) {
     if (force->special_lj[1] != 1.0)
       error->all(FLERR,
-                 "With overlay/pair, BPM bond styles require special_bonds weight of 1.0 for "
+                 "With overlay/pair yes, BPM bond styles require special_bonds weight of 1.0 for "
                  "first neighbors");
     if (id_fix_update) {
       modify->delete_fix(id_fix_update);
@@ -106,18 +106,18 @@ void BondBPM::init_style()
   } else {
     // Require atoms know about all of their bonds and if they break
     if (force->newton_bond && break_flag)
-      error->all(FLERR, "Without overlay/pair or break/no, BPM bond styles require Newton bond off");
+      error->all(FLERR, "With overlay/pair no, or break no, BPM bond styles require Newton bond off");
 
     // special lj must be 0 1 1 to censor pair forces between bonded particles
-    // special coulomb must be 1 1 1 to ensure all pairs are included in the
-    //   neighbor list and 1-3 and 1-4 special bond lists are skipped
     if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0)
       error->all(FLERR,
-                 "Without overlay/pair, BPM bond styles requires special LJ weights = 0,1,1");
-    if (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 ||
-        force->special_coul[3] != 1.0)
+                 "With overlay/pair no, BPM bond styles require special LJ weights = 0,1,1");
+    // if bonds can break, special coulomb must be 1 1 1 to ensure all pairs are included in the
+    //    neighbor list and 1-3 and 1-4 special bond lists are skipped
+    if (break_flag && (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 ||
+        force->special_coul[3] != 1.0))
       error->all(FLERR,
-                 "Without overlay/pair, BPM bond styles requires special Coulomb weights = 1,1,1");
+                 "With overlay/pair no, and break yes, BPM bond styles requires special Coulomb weights = 1,1,1");
 
     if (id_fix_dummy && break_flag) {
       id_fix_update = utils::strdup("BPM_UPDATE_SPECIAL_BONDS");
@@ -335,7 +335,7 @@ void BondBPM::read_restart(FILE *fp)
 void BondBPM::process_broken(int i, int j)
 {
   if (!break_flag)
-    error->one(FLERR, "BPM bond broke with break/no option");
+    error->one(FLERR, "BPM bond broke with break no option");
   if (fix_store_local) {
     for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j);
 

From 651ed1960d19de9c88b4822630b59d346cae8d64 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Jul 2023 18:29:28 -0400
Subject: [PATCH 075/247] add per-atom data bugfix from Stan for fix ave/histo
 and fix ave/histo/weight

---
 src/fix_ave_histo.cpp        | 2 +-
 src/fix_ave_histo_weight.cpp | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 157e43610a..0a2975bb2e 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -590,7 +590,7 @@ void FixAveHisto::end_of_step()
       } else if (kind == PERATOM) {
         if (j == 0) bin_atoms(val.val.f->vector_atom,1);
         else if (val.val.f->array_atom)
-          bin_atoms(val.val.f->array_atom[j-1],val.val.f->size_peratom_cols);
+          bin_atoms(&val.val.f->array_atom[0][j-1],val.val.f->size_peratom_cols);
 
       } else if (kind == LOCAL) {
         if (j == 0) bin_vector(val.val.f->size_local_rows,val.val.f->vector_local,1);
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index 17dd00440e..181aa2a79d 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -212,7 +212,7 @@ void FixAveHistoWeight::end_of_step()
         weights = val.val.f->vector_atom;
         stride = 1;
       } else if (val.val.f->array_atom) {
-        weights = val.val.f->array_atom[j-1];
+        weights = &val.val.f->array_atom[0][j-1];
         stride = val.val.f->size_peratom_cols;
       }
     } else if (kind == LOCAL) {
@@ -339,7 +339,7 @@ void FixAveHistoWeight::end_of_step()
       if (j == 0)
         bin_atoms_weights(val.val.f->vector_atom,1,weights,stride);
       else if (val.val.f->array_atom)
-        bin_atoms_weights(val.val.f->array_atom[j-1],val.val.f->size_peratom_cols,
+        bin_atoms_weights(&val.val.f->array_atom[0][j-1],val.val.f->size_peratom_cols,
                           weights,stride);
 
 

From d6412dc97b86c0dc95a8f9a014ab75796bd6c12f Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sat, 8 Jul 2023 00:50:19 -0500
Subject: [PATCH 076/247] Attempted to resolve issues with switching from
 acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675, noting some
 changes with Intel OCL PR #3663

---
 lib/gpu/lal_base_amoeba.cpp |  5 +++++
 lib/gpu/lal_base_amoeba.h   |  2 +-
 lib/gpu/lal_hippo.cpp       | 16 ++++++++++------
 src/GPU/pair_amoeba_gpu.cpp | 30 +++++++++++++++---------------
 src/GPU/pair_hippo_gpu.cpp  | 30 +++++++++++++++---------------
 5 files changed, 46 insertions(+), 37 deletions(-)

diff --git a/lib/gpu/lal_base_amoeba.cpp b/lib/gpu/lal_base_amoeba.cpp
index 0821a33b06..c41c66fb5f 100644
--- a/lib/gpu/lal_base_amoeba.cpp
+++ b/lib/gpu/lal_base_amoeba.cpp
@@ -420,6 +420,11 @@ void BaseAmoebaT::compute_udirect2b(int *host_amtype, int *host_amgroup, double
   cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
   atom->add_extra_data();
 
+  if (_max_tep_size>_max_fieldp_size) {
+    _max_fieldp_size = _max_tep_size;
+    _fieldp.resize(_max_fieldp_size*6);
+  }
+
   *fieldp_ptr=_fieldp.host.begin();
 
   // specify the correct cutoff and alpha values
diff --git a/lib/gpu/lal_base_amoeba.h b/lib/gpu/lal_base_amoeba.h
index 0eaaafeb1e..f415b30334 100644
--- a/lib/gpu/lal_base_amoeba.h
+++ b/lib/gpu/lal_base_amoeba.h
@@ -203,7 +203,7 @@ class BaseAmoeba {
   virtual void update_fieldp(void **fieldp_ptr) {
     *fieldp_ptr=_fieldp.host.begin();
      // _fieldp store both arrays, one after another
-    _fieldp.update_host(_max_fieldp_size*8,false);
+    _fieldp.update_host(_max_fieldp_size*6,false);
   }
 
   /// setup a plan for FFT, where size is the number of elements
diff --git a/lib/gpu/lal_hippo.cpp b/lib/gpu/lal_hippo.cpp
index 24ffae8de2..8d6ad5dfb2 100644
--- a/lib/gpu/lal_hippo.cpp
+++ b/lib/gpu/lal_hippo.cpp
@@ -211,7 +211,7 @@ void HippoT::compute_repulsion(const int /*ago*/, const int inum_full,
 
   if (inum_full>this->_max_tep_size) {
     this->_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
-    this->_tep.resize(this->_max_tep_size*4);
+    this->_tep.resize(this->_max_tep_size*3);
   }
   *tep_ptr=this->_tep.host.begin();
 
@@ -226,7 +226,7 @@ void HippoT::compute_repulsion(const int /*ago*/, const int inum_full,
   repulsion(this->_eflag,this->_vflag);
 
   // copy tep from device to host
-  this->_tep.update_host(this->_max_tep_size*4,false);
+  this->_tep.update_host(this->_max_tep_size*3,false);
 }
 
 // ---------------------------------------------------------------------------
@@ -366,7 +366,7 @@ void HippoT::compute_multipole_real(const int /*ago*/, const int inum_full,
 
   if (inum_full>this->_max_tep_size) {
     this->_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
-    this->_tep.resize(this->_max_tep_size*4);
+    this->_tep.resize(this->_max_tep_size*3);
   }
   *tep_ptr=this->_tep.host.begin();
 
@@ -376,7 +376,7 @@ void HippoT::compute_multipole_real(const int /*ago*/, const int inum_full,
   multipole_real(this->_eflag,this->_vflag);
 
   // copy tep from device to host
-  this->_tep.update_host(this->_max_tep_size*4,false);
+  this->_tep.update_host(this->_max_tep_size*3,false);
 }
 
 // ---------------------------------------------------------------------------
@@ -434,6 +434,10 @@ void HippoT::compute_udirect2b(int * /*host_amtype*/, int * /*host_amgroup*/, do
   this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, host_pval);
   this->atom->add_extra_data();
 
+  if (this->_max_tep_size>this->_max_fieldp_size) {
+    this->_max_fieldp_size = this->_max_tep_size;
+    this->_fieldp.resize(this->_max_fieldp_size*6);
+  }
   *fieldp_ptr=this->_fieldp.host.begin();
 
   this->_off2_polar = off2_polar;
@@ -442,7 +446,7 @@ void HippoT::compute_udirect2b(int * /*host_amtype*/, int * /*host_amgroup*/, do
 
   // copy field and fieldp from device to host (_fieldp store both arrays, one after another)
 
-  this->_fieldp.update_host(this->_max_fieldp_size*8,false);
+  this->_fieldp.update_host(this->_max_fieldp_size*6,false);
 }
 
 // ---------------------------------------------------------------------------
@@ -580,7 +584,7 @@ void HippoT::compute_polar_real(int * /*host_amtype*/, int * /*host_amgroup*/, d
   this->device->add_ans_object(this->ans);
 
   // copy tep from device to host
-  this->_tep.update_host(this->_max_tep_size*4,false);
+  this->_tep.update_host(this->_max_tep_size*3,false);
 }
 
 // ---------------------------------------------------------------------------
diff --git a/src/GPU/pair_amoeba_gpu.cpp b/src/GPU/pair_amoeba_gpu.cpp
index b7e1f8e118..8b3cf2cfea 100644
--- a/src/GPU/pair_amoeba_gpu.cpp
+++ b/src/GPU/pair_amoeba_gpu.cpp
@@ -745,15 +745,15 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp)
     auto field_ptr = (float *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -762,15 +762,15 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp)
     auto field_ptr = (double *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -976,15 +976,15 @@ void PairAmoebaGPU::ufield0c(double **field, double **fieldp)
     auto field_ptr = (float *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -993,15 +993,15 @@ void PairAmoebaGPU::ufield0c(double **field, double **fieldp)
     auto field_ptr = (double *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -2029,9 +2029,9 @@ void PairAmoebaGPU::compute_force_from_torque(const numtyp* tq_ptr,
   int nlocal = atom->nlocal;
 
   for (i = 0; i < nlocal; i++) {
-    _tq[0] = tq_ptr[4*i];
-    _tq[1] = tq_ptr[4*i+1];
-    _tq[2] = tq_ptr[4*i+2];
+    _tq[0] = tq_ptr[3*i];
+    _tq[1] = tq_ptr[3*i+1];
+    _tq[2] = tq_ptr[3*i+2];
     torque2force(i,_tq,fix,fiy,fiz,force_comp);
 
     iz = zaxis2local[i];
diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp
index f87676ec08..256b4088d8 100644
--- a/src/GPU/pair_hippo_gpu.cpp
+++ b/src/GPU/pair_hippo_gpu.cpp
@@ -859,15 +859,15 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp)
     auto field_ptr = (float *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -877,15 +877,15 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp)
 
     auto field_ptr = (double *)fieldp_pinned;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -1087,15 +1087,15 @@ void PairHippoGPU::ufield0c(double **field, double **fieldp)
     auto *field_ptr = (float *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -1105,15 +1105,15 @@ void PairHippoGPU::ufield0c(double **field, double **fieldp)
     auto *field_ptr = (double *)fieldp_pinned;
 
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       field[i][0] += field_ptr[idx];
       field[i][1] += field_ptr[idx+1];
       field[i][2] += field_ptr[idx+2];
     }
 
-    field_ptr += 4*inum;
+    field_ptr += 3*inum;
     for (int i = 0; i < nlocal; i++) {
-      int idx = 4*i;
+      int idx = 3*i;
       fieldp[i][0] += field_ptr[idx];
       fieldp[i][1] += field_ptr[idx+1];
       fieldp[i][2] += field_ptr[idx+2];
@@ -1456,9 +1456,9 @@ void PairHippoGPU::compute_force_from_torque(const numtyp* tq_ptr,
   int nlocal = atom->nlocal;
 
   for (i = 0; i < nlocal; i++) {
-    _tq[0] = tq_ptr[4*i];
-    _tq[1] = tq_ptr[4*i+1];
-    _tq[2] = tq_ptr[4*i+2];
+    _tq[0] = tq_ptr[3*i];
+    _tq[1] = tq_ptr[3*i+1];
+    _tq[2] = tq_ptr[3*i+2];
     torque2force(i,_tq,fix,fiy,fiz,force_comp);
 
     iz = zaxis2local[i];

From 75a2557e826eab29aaf277f2960b9bb7f438173e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 9 Jul 2023 15:41:39 -0400
Subject: [PATCH 077/247] fix bugs where an Atom::tag value was stored in an
 int and not a tagint

---
 src/MANYBODY/pair_gw.cpp                       | 3 ++-
 src/MGPT/pair_mgpt.cpp                         | 3 +--
 src/OPENMP/npair_half_nsq_newton_omp.cpp       | 4 ++--
 src/OPENMP/npair_half_respa_nsq_newton_omp.cpp | 4 ++--
 src/OPENMP/npair_half_size_nsq_newton_omp.cpp  | 4 ++--
 src/npair_half_respa_nsq_newton.cpp            | 4 ++--
 src/npair_half_size_nsq_newton.cpp             | 4 ++--
 7 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index be2a1e41f3..1fd98b80f0 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -73,7 +73,8 @@ PairGW::~PairGW()
 void PairGW::compute(int eflag, int vflag)
 {
   int i,j,k,ii,jj,kk,inum,jnum;
-  int itag,jtag,itype,jtype,ktype,iparam_ij,iparam_ijk;
+  int itype,jtype,ktype,iparam_ij,iparam_ijk;
+  tagint itag,jtag;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,rsq1,rsq2;
   double delr1[3],delr2[3],fi[3],fj[3],fk[3];
diff --git a/src/MGPT/pair_mgpt.cpp b/src/MGPT/pair_mgpt.cpp
index 5c4b889f8a..c924cbea84 100644
--- a/src/MGPT/pair_mgpt.cpp
+++ b/src/MGPT/pair_mgpt.cpp
@@ -589,8 +589,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
                           double *e_s,double *e_p,double *e_t,double *e_q,
                           int evflag,int newton_pair) {
   Hash<bond_data,Doublet> bond_hash(100000);
-  int i,j,k,m,ix,jx,kx,mx,itag,jtag,p;
-
+  int i,j,k,m,ix,jx,kx,mx,p;
   double e_single,e_pair,e_triplet,e_triplet_c,e_quad;
   double volvir2;
 
diff --git a/src/OPENMP/npair_half_nsq_newton_omp.cpp b/src/OPENMP/npair_half_nsq_newton_omp.cpp
index cb08cb7f7a..5996cd2013 100644
--- a/src/OPENMP/npair_half_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newton_omp.cpp
@@ -49,8 +49,8 @@ void NPairHalfNsqNewtonOmp::build(NeighList *list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,n,itype,jtype,itag,jtag,which,imol,iatom;
-  tagint tagprev;
+  int i,j,n,itype,jtype,which,imol,iatom;
+  tagint itag,jtag,tagprev;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *neighptr;
 
diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
index 6604861f74..61d9165b1e 100644
--- a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
@@ -55,8 +55,8 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,n,itype,jtype,itag,jtag,n_inner,n_middle,imol,iatom;
-  tagint tagprev;
+  int i,j,n,itype,jtype,n_inner,n_middle,imol,iatom;
+  tagint itag,jtag,tagprev;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *neighptr,*neighptr_inner,*neighptr_middle;
 
diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
index 35dc42ec5b..fe2a1be3da 100644
--- a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
@@ -58,8 +58,8 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
 #endif
   NPAIR_OMP_SETUP(nlocal);
 
-  int i,j,jh,n,itag,jtag,which,imol,iatom;
-  tagint tagprev;
+  int i,j,jh,n,which,imol,iatom;
+  tagint itag,jtag,tagprev;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
   int *neighptr;
diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp
index 77d6af141f..d231cddb87 100644
--- a/src/npair_half_respa_nsq_newton.cpp
+++ b/src/npair_half_respa_nsq_newton.cpp
@@ -38,9 +38,9 @@ NPairHalfRespaNsqNewton::NPairHalfRespaNsqNewton(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairHalfRespaNsqNewton::build(NeighList *list)
 {
-  int i,j,n,itype,jtype,itag,jtag,n_inner,n_middle,bitmask;
+  int i,j,n,itype,jtype,n_inner,n_middle,bitmask;
   int imol,iatom,moltemplate;
-  tagint tagprev;
+  tagint itag,jtag,tagprev;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *neighptr,*neighptr_inner,*neighptr_middle;
 
diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp
index 8b596e6968..93d65c7a45 100644
--- a/src/npair_half_size_nsq_newton.cpp
+++ b/src/npair_half_size_nsq_newton.cpp
@@ -39,8 +39,8 @@ NPairHalfSizeNsqNewton::NPairHalfSizeNsqNewton(LAMMPS *lmp) : NPair(lmp) {}
 
 void NPairHalfSizeNsqNewton::build(NeighList *list)
 {
-  int i,j,jh,n,itag,jtag,bitmask,which,imol,iatom,moltemplate;
-  tagint tagprev;
+  int i,j,jh,n,bitmask,which,imol,iatom,moltemplate;
+  tagint itag,jtag,tagprev;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   double radi,radsum,cutsq;
   int *neighptr;

From 0718114a67cdf5ff970965a4a457c280cd1f59d6 Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Sun, 9 Jul 2023 17:43:39 -0600
Subject: [PATCH 078/247] fix typo for broken links in doc

---
 doc/src/fix_ave_grid.rst | 4 ++--
 doc/src/variable.rst     | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst
index 5760bb4508..da0d1f957b 100644
--- a/doc/src/fix_ave_grid.rst
+++ b/doc/src/fix_ave_grid.rst
@@ -129,12 +129,12 @@ overlays the simulation box.  For 2d simulations, *Nz* must be 1.  The
 very coarse compared to the particle count, or very fine.  If one or
 more of the values = 1, then bins are 2d planes or 1d slices of the
 simulation domain.  Note that if the total number of grid cells is
-small, it may be more efficient to use the doc:`fix ave/chunk
+small, it may be more efficient to use the :doc:`fix ave/chunk
 <fix_ave_chunk>` command which can treat a grid defined by the
 :doc:`compute chunk/atom <compute_chunk_atom>` command as a global
 grid where each processor owns a copy of all the grid cells.  If *Nx*
 = *Ny* = *Nz* = 1 is used, the same calculation would be more
-efficiently performed by the doc:`fix ave/atom <fix_ave_atom>`
+efficiently performed by the :doc:`fix ave/atom <fix_ave_atom>`
 command.
 
 If the simulation box size or shape changes during a simulation, the
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 67600af62d..a9d21bab9b 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -1441,7 +1441,7 @@ timestep that the variable needs the tallies.  An input script can
 also request variables be evaluated before or after or in between
 runs, e.g. by including them in a :doc:`print <print>` command.
 
-LAMMPS keeps track of all of this as it performs a doc:`run <run>` or
+LAMMPS keeps track of all of this as it performs a :doc:`run <run>` or
 :doc:`minimize <minimize>` simulation, as well as in between
 simulations.  An error will be generated if you attempt to evaluate a
 variable when LAMMPS knows it cannot produce accurate values.  For
@@ -1453,7 +1453,7 @@ command, then an error will occur.
 
 However, there are two special cases to be aware when a variable
 requires invocation of a compute (directly or indirectly).  The first
-is if the variable is evaluated before the first doc:`run <run>` or
+is if the variable is evaluated before the first :doc:`run <run>` or
 :doc:`minimize <minimize>` command in the input script.  In this case,
 LAMMPS will generate an error.  This is because many computes require
 initializations which have not yet taken place.  One example is the
@@ -1463,10 +1463,10 @@ energy or virial quantities; these values are not tallied until the
 first simulation begins.
 
 The second special case is when a variable that depends on a compute
-is evaluated in between doc:`run <run>` or :doc:`minimize <minimize>`
+is evaluated in between :doc:`run <run>` or :doc:`minimize <minimize>`
 commands.  It is possible for other input script commands issued
 following the previous run, but before the variable is evaluated, to
-change the system.  For example, the doc:`delete_atoms <delete_atoms>`
+change the system.  For example, the :doc:`delete_atoms <delete_atoms>`
 command could be used to remove atoms.  Since the compute will not
 re-initialize itself until the next simulation or it may depend on
 energy/virial computations performed before the system was changed, it

From 60b45f97661a6d6506f771602f716620a39d1ce3 Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Sun, 9 Jul 2023 18:01:19 -0600
Subject: [PATCH 079/247] correct error message

---
 doc/src/Howto_bpm.rst | 2 +-
 src/BPM/bond_bpm.cpp  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst
index 1c30b177e7..448a43a654 100644
--- a/doc/src/Howto_bpm.rst
+++ b/doc/src/Howto_bpm.rst
@@ -109,7 +109,7 @@ charges in BPM models, setting a nonzero coul weight for 1-2 bonds
 ensures all bonded neighbors are still included in the neighbor list
 in case bonds break between neighbor list builds. If bond breakage is
 disabled during a simulation run by setting the *break* keyword to *no*,
-a zero coul weight for 1-2 bonds can be used to exclude bonded neighbors
+a zero coul weight for 1-2 bonds can be used to exclude bonded atoms
 from the neighbor list builds. This can be useful for post-processing,
 or to determine pair interaction properties between distinct bonded particles.
 
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 4f3577b2ca..023988b64d 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -106,7 +106,7 @@ void BondBPM::init_style()
   } else {
     // Require atoms know about all of their bonds and if they break
     if (force->newton_bond && break_flag)
-      error->all(FLERR, "With overlay/pair no, or break no, BPM bond styles require Newton bond off");
+      error->all(FLERR, "With overlay/pair no, or break yes, BPM bond styles require Newton bond off");
 
     // special lj must be 0 1 1 to censor pair forces between bonded particles
     if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0)

From 91b16c59452c64e7df22864c6fd3ad74442fb554 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 9 Jul 2023 21:10:44 -0400
Subject: [PATCH 080/247] make certain conductivity class member is always
 initialized

---
 src/GRANULAR/gran_sub_mod_heat.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/GRANULAR/gran_sub_mod_heat.cpp b/src/GRANULAR/gran_sub_mod_heat.cpp
index 75dcd30b73..c3dd9ea5dc 100644
--- a/src/GRANULAR/gran_sub_mod_heat.cpp
+++ b/src/GRANULAR/gran_sub_mod_heat.cpp
@@ -49,6 +49,7 @@ GranSubModHeatArea::GranSubModHeatArea(GranularModel *gm, LAMMPS *lmp) : GranSub
 {
   num_coeffs = 1;
   contact_radius_flag = 1;
+  conductivity = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */

From 2607212363d2697a7d5d82f3f8615254b6fde20a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 9 Jul 2023 21:21:39 -0400
Subject: [PATCH 081/247] update for upstream changes

---
 src/GRANULAR/gran_sub_mod_heat.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/GRANULAR/gran_sub_mod_heat.cpp b/src/GRANULAR/gran_sub_mod_heat.cpp
index 9dffdfa7d7..5378a72fd4 100644
--- a/src/GRANULAR/gran_sub_mod_heat.cpp
+++ b/src/GRANULAR/gran_sub_mod_heat.cpp
@@ -49,6 +49,7 @@ GranSubModHeatRadius::GranSubModHeatRadius(GranularModel *gm, LAMMPS *lmp) : Gra
 {
   num_coeffs = 1;
   contact_radius_flag = 1;
+  conductivity = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -76,7 +77,7 @@ GranSubModHeatArea::GranSubModHeatArea(GranularModel *gm, LAMMPS *lmp) : GranSub
 {
   num_coeffs = 1;
   contact_radius_flag = 1;
-  conductivity = 0.0;
+  heat_transfer_coeff = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */

From 55343d715c3597ff11d50a583a04d1e2d3b7dd00 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 9 Jul 2023 21:39:51 -0400
Subject: [PATCH 082/247] update URL

---
 doc/src/Bibliography.rst          | 2 +-
 doc/src/fix_electron_stopping.rst | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst
index 2d27d2e6f9..e9ea8b0925 100644
--- a/doc/src/Bibliography.rst
+++ b/doc/src/Bibliography.rst
@@ -203,7 +203,7 @@ Bibliography
    A Caro, DA Crowson, M Caro; Phys Rev Lett, 95, 075702 (2005)
 
 **(CasP)**
-   CasP webpage: https://www.helmholtz-berlin.de/people/gregor-schiwietz/casp_en.html
+   CasP webpage: http://www.casp-program.org/
 
 **(Cawkwell2012)**
    A.\  M. N. Niklasson, M. J. Cawkwell, Phys. Rev. B, 86 (17), 174308 (2012).
diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst
index fa0fc763f5..a90d0932ee 100644
--- a/doc/src/fix_electron_stopping.rst
+++ b/doc/src/fix_electron_stopping.rst
@@ -204,7 +204,7 @@ The default is no limitation by region, and minneigh = 1.
 
 .. _CasP:
 
-**(CasP)** CasP webpage: https://www.helmholtz-berlin.de/people/gregor-schiwietz/casp_en.html
+**(CasP)** CasP webpage: http://www.casp-program.org/
 
 .. _PASS:
 

From a4b3306b7cf1fccff293a6b75403c7036f98aac5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jul 2023 18:48:13 -0400
Subject: [PATCH 083/247] fix error message

---
 src/compute_property_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index fbb9129b6e..c3c101b995 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -376,7 +376,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       index[i] = atom->avec->property_atom(arg[iarg]);
       if (index[i] < 0)
         error->all(FLERR,"Invalid keyword {} for atom style {} in compute property/atom command ",
-                   atom->get_style(), arg[iarg]);
+                   arg[iarg], atom->get_style());
       pack_choice[i] = &ComputePropertyAtom::pack_atom_style;
     }
   }

From c63c9711d5942c6eea177bbb04f94713d28d3ca0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jul 2023 19:42:48 -0400
Subject: [PATCH 084/247] update remaining ellipsoid example dump output for
 OVITO compatibility

---
 examples/ASPHERE/ellipsoid/in.ellipsoid    |  6 +--
 examples/ASPHERE/ellipsoid/in.ellipsoid.mp |  6 +--
 examples/ellipse/in.ellipse.gayberne       | 53 ++++++++++----------
 examples/ellipse/in.ellipse.resquared      | 56 ++++++++++++----------
 4 files changed, 61 insertions(+), 60 deletions(-)

diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid b/examples/ASPHERE/ellipsoid/in.ellipsoid
index 2dda95a029..1ee59597da 100644
--- a/examples/ASPHERE/ellipsoid/in.ellipsoid
+++ b/examples/ASPHERE/ellipsoid/in.ellipsoid
@@ -35,8 +35,7 @@ fix             2 all enforce2d
 compute         rot big temp/asphere
 compute         0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump           1 all custom 10 dump.ellipsoid.equil id type x y z &
-#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump           1 all custom 10 dump.ellipsoid.equil id type x y z c_0[*]
 #dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
 #                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
@@ -110,8 +109,7 @@ thermo_style    custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
 thermo_modify   temp tbig
 thermo          1000
 
-#dump           1 all custom 1000 dump.ellipsoid id type x y z &
-#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump           1 all custom 1000 dump.ellipsoid id type x y z c_0[*]
 #dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
 #                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
index e950cc86f5..31fe79eb58 100644
--- a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
+++ b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp
@@ -35,8 +35,7 @@ fix             2 all enforce2d
 compute         rot big temp/asphere
 compute         0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump           1 all custom 10 dump.ellipsoid.equil id type x y z &
-#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump           1 all custom 10 dump.ellipsoid.equil id type x y z c_0[*]
 #dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
 #                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
@@ -111,8 +110,7 @@ thermo_style    custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
 thermo_modify   temp tbig
 thermo          1000
 
-#dump           1 all custom 500 dump.ellipsoid id type x y z &
-#                 c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
+#dump           1 all custom 500 dump.ellipsoid id type x y z c_0[*]
 #dump_modify    1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
 #                 colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
diff --git a/examples/ellipse/in.ellipse.gayberne b/examples/ellipse/in.ellipse.gayberne
index fe783ac6de..0e6b21797a 100644
--- a/examples/ellipse/in.ellipse.gayberne
+++ b/examples/ellipse/in.ellipse.gayberne
@@ -1,23 +1,23 @@
 # GayBerne ellipsoids in LJ background fluid
 
-units	     lj
+units        lj
 atom_style   ellipsoid
 dimension    2
 
-lattice	     sq 0.02
-region	     box block 0 20 0 20 -0.5 0.5
+lattice      sq 0.02
+region       box block 0 20 0 20 -0.5 0.5
 create_box   2 box
 create_atoms 1 box
 
-set	     group all type/fraction 2 0.1 95392
-set 	     type 1 mass 1.0
-set 	     type 2 mass 1.5
-set 	     type 1 shape 1 1 1
-set 	     type 2 shape 3 1 1
-set	     group all quat/random 18238
+set          group all type/fraction 2 0.1 95392
+set          type 1 mass 1.0
+set          type 2 mass 1.5
+set          type 1 shape 1 1 1
+set          type 2 shape 3 1 1
+set          group all quat/random 18238
 
-compute	     rot all temp/asphere
-group	     spheroid type 1
+compute      rot all temp/asphere
+group        spheroid type 1
 variable     dof equal count(spheroid)+2
 compute_modify rot extra/dof ${dof}
 
@@ -31,36 +31,37 @@ pair_coeff   2 2 1.0 1.0 1 1 0.2 0 0 0
 neighbor     0.8 bin
 
 thermo_style custom step c_rot epair etotal press vol
-thermo	     100
+thermo       100
 
 timestep     0.002
 
-compute	     q all property/atom quatw quati quatj quatk
+compute      0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump	     1 all custom 100 dump.ellipse.gayberne &
-#	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
+dump        1 all custom 100 dump.ellipse.gayberne id type x y z c_0[*]
+dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+              colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-#dump	     2 all image 100 image.*.jpg type type &
-#	     zoom 1.6 center d 0.5 0.5 0.5
+#dump        2 all image 100 image.*.jpg type type &
+#            zoom 1.6 center d 0.5 0.5 0.5
 #dump_modify  2 pad 4 adiam 1 1.0 adiam 2 2.0
 
-#dump	     3 all movie 100 movie.mpg type type &
-#	     zoom 1.6 center d 0.5 0.5 0.5
+#dump        3 all movie 100 movie.mpg type type &
+#            zoom 1.6 center d 0.5 0.5 0.5
 #dump_modify  3 pad 4 adiam 1 1.0 adiam 2 2.0
 
-fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
-	       mtk no pchain 0 tchain 1
-fix	     2 all enforce2d
+fix          1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
+               mtk no pchain 0 tchain 1
+fix          2 all enforce2d
 
 compute_modify 1_temp extra/dof ${dof}
 
 # equilibrate to shrink box around dilute system
 
-run	     2000
+run          2000
 
 # run dynamics on dense system
 
-unfix	     1
-fix	     1 all nve/asphere
+unfix        1
+fix          1 all nve/asphere
 
-run	     2000
+run          2000
diff --git a/examples/ellipse/in.ellipse.resquared b/examples/ellipse/in.ellipse.resquared
index 82398987f8..d5bc8897cb 100644
--- a/examples/ellipse/in.ellipse.resquared
+++ b/examples/ellipse/in.ellipse.resquared
@@ -1,23 +1,23 @@
 # RESquared ellipsoids in LJ background fluid
 
-units	     lj
+units        lj
 atom_style   ellipsoid
 dimension    2
 
-lattice	     sq 0.02
-region	     box block 0 20 0 20 -0.5 0.5
+lattice      sq 0.02
+region       box block 0 20 0 20 -0.5 0.5
 create_box   2 box
 create_atoms 1 box
 
-set	     group all type/fraction 2 0.1 95392
-set 	     type 1 mass 1.0
-set 	     type 2 mass 1.5
-set 	     type 1 shape 1 1 1
-set 	     type 2 shape 3 1 1
-set	     group all quat/random 18238
+set          group all type/fraction 2 0.1 95392
+set          type 1 mass 1.0
+set          type 2 mass 1.5
+set          type 1 shape 1 1 1
+set          type 2 shape 3 1 1
+set          group all quat/random 18238
 
-compute	     rot all temp/asphere
-group	     spheroid type 1
+compute      rot all temp/asphere
+group        spheroid type 1
 variable     dof equal count(spheroid)+2
 compute_modify rot extra/dof ${dof}
 
@@ -31,36 +31,40 @@ pair_coeff   2 2 1.0 1 1 1 0.2 0 0 0
 neighbor     0.8 bin
 
 thermo_style custom step c_rot epair etotal press vol
-thermo	     100
+thermo       100
 
 timestep     0.002
 
-compute	     q all property/atom quatw quati quatj quatk
+compute      0 all property/atom quatw quati quatj quatk shapex shapey shapez
 
-#dump	     1 all custom 100 dump.ellipse.resquared &
-#	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
+dump        1 all custom 100 dump.ellipse.resquared id type x y z c_0[*]
+dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
+              colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
 
-#dump	     2 all image 100 image.*.jpg type type &
-#	     zoom 1.6 center d 0.5 0.5 0.5
+#dump        1 all custom 100 dump.ellipse.resquared &
+#            id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
+
+#dump        2 all image 100 image.*.jpg type type &
+#            zoom 1.6 center d 0.5 0.5 0.5
 #dump_modify  2 pad 4 adiam 1 1.0 adiam 2 2.0
 
-#dump	     3 all movie 100 movie.mpg type type &
-#	     zoom 1.6 center d 0.5 0.5 0.5
+#dump        3 all movie 100 movie.mpg type type &
+#            zoom 1.6 center d 0.5 0.5 0.5
 #dump_modify  3 pad 4 adiam 1 1.0 adiam 2 2.0
 
-fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
-	       mtk no pchain 0 tchain 1
-fix	     2 all enforce2d
+fix          1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
+               mtk no pchain 0 tchain 1
+fix          2 all enforce2d
 
 compute_modify 1_temp extra/dof ${dof}
 
 # equilibrate to shrink box around dilute system
 
-run	     2000
+run          2000
 
 # run dynamics on dense system
 
-unfix	     1
-fix	     1 all nve/asphere
+unfix        1
+fix          1 all nve/asphere
 
-run	     2000
+run          2000

From 4d8ef552c4e4f2d894be6458054d186f246a0f3f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jul 2023 22:42:49 -0400
Subject: [PATCH 085/247] remove dead code, trim namespace imports

---
 src/DIELECTRIC/fix_polarize_bem_gmres.cpp  | 1 -
 src/DIELECTRIC/fix_polarize_functional.cpp | 9 +++------
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
index 3945b76641..40f7d0c853 100644
--- a/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
+++ b/src/DIELECTRIC/fix_polarize_bem_gmres.cpp
@@ -350,7 +350,6 @@ void FixPolarizeBEMGMRES::compute_induced_charges()
   double *ed = atom->ed;
   double *em = atom->em;
   double *epsilon = atom->epsilon;
-  int *mask = atom->mask;
   int nlocal = atom->nlocal;
   int eflag = 1;
   int vflag = 0;
diff --git a/src/DIELECTRIC/fix_polarize_functional.cpp b/src/DIELECTRIC/fix_polarize_functional.cpp
index ab039f9c48..dd0c0eb648 100644
--- a/src/DIELECTRIC/fix_polarize_functional.cpp
+++ b/src/DIELECTRIC/fix_polarize_functional.cpp
@@ -55,9 +55,9 @@
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace MathExtra;
-using namespace MathConst;
-using namespace MathSpecial;
+using MathConst::MY_PI;
+using MathConst::MY_PIS;
+using MathSpecial::square;
 
 //#define _POLARIZE_DEBUG
 
@@ -378,10 +378,7 @@ void FixPolarizeFunctional::update_induced_charges()
   // assign charges to the particles in the group
 
   double *q_scaled = atom->q_scaled;
-  double *q = atom->q;
-  double *epsilon = atom->epsilon;
   int nlocal = atom->nlocal;
-  double tmp = 0;
 
   for (int i = 0; i < nlocal; i++) {
     if (induced_charge_idx[i] < 0) continue;

From 564a8e88c127926ae1ce84a75cbf1d4c129acf6a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jul 2023 10:31:16 -0400
Subject: [PATCH 086/247] use blanks on both sides of comparison operators not
 only one, remove blanks next to parenthesis

---
 purge-workflows.py                            | 22 +++++++++++++++++++
 src/EFF/pair_eff_cut.cpp                      |  4 ++--
 src/EXTRA-DUMP/dump_xtc.cpp                   |  2 +-
 src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp |  2 +-
 src/EXTRA-PAIR/pair_lj_relres.cpp             |  2 +-
 src/INTEL/fix_intel.cpp                       |  2 +-
 src/INTERLAYER/pair_ilp_tmd.cpp               |  4 ++--
 src/KIM/pair_kim.cpp                          |  3 +--
 src/KOKKOS/mliap_so3_kokkos.cpp               |  2 +-
 src/KOKKOS/neigh_bond_kokkos.cpp              |  4 ++--
 src/MANYBODY/pair_comb3.cpp                   |  6 ++---
 src/MANYBODY/pair_lcbop.cpp                   |  2 +-
 src/MISC/fix_ipi.cpp                          | 12 +++++-----
 src/MISC/pair_agni.cpp                        |  2 +-
 src/OPENMP/npair_full_bin_ghost_omp.cpp       |  2 +-
 src/OPENMP/npair_full_bin_omp.cpp             |  2 +-
 src/OPENMP/npair_full_nsq_ghost_omp.cpp       |  2 +-
 src/OPENMP/npair_full_nsq_omp.cpp             |  2 +-
 .../npair_half_bin_newtoff_ghost_omp.cpp      |  2 +-
 src/OPENMP/npair_half_bin_newtoff_omp.cpp     |  2 +-
 src/OPENMP/npair_half_bin_newton_omp.cpp      |  4 ++--
 src/OPENMP/npair_half_bin_newton_tri_omp.cpp  |  2 +-
 .../npair_half_multi_old_newtoff_omp.cpp      |  2 +-
 .../npair_half_multi_old_newton_omp.cpp       |  4 ++--
 .../npair_half_multi_old_newton_tri_omp.cpp   |  2 +-
 .../npair_half_nsq_newtoff_ghost_omp.cpp      |  2 +-
 src/OPENMP/npair_half_nsq_newtoff_omp.cpp     |  2 +-
 src/OPENMP/npair_half_nsq_newton_omp.cpp      |  2 +-
 .../npair_half_respa_bin_newtoff_omp.cpp      |  2 +-
 .../npair_half_respa_bin_newton_omp.cpp       |  4 ++--
 .../npair_half_respa_bin_newton_tri_omp.cpp   |  2 +-
 .../npair_half_respa_nsq_newtoff_omp.cpp      |  2 +-
 .../npair_half_respa_nsq_newton_omp.cpp       |  2 +-
 .../npair_half_size_bin_newtoff_omp.cpp       |  2 +-
 src/OPENMP/npair_half_size_bin_newton_omp.cpp |  4 ++--
 .../npair_half_size_bin_newton_tri_omp.cpp    |  2 +-
 .../npair_half_size_multi_newtoff_omp.cpp     |  4 ++--
 .../npair_half_size_multi_newton_omp.cpp      |  4 ++--
 .../npair_half_size_multi_newton_tri_omp.cpp  |  2 +-
 .../npair_half_size_multi_old_newtoff_omp.cpp |  2 +-
 .../npair_half_size_multi_old_newton_omp.cpp  |  4 ++--
 ...air_half_size_multi_old_newton_tri_omp.cpp |  2 +-
 .../npair_half_size_nsq_newtoff_omp.cpp       |  2 +-
 src/OPENMP/npair_half_size_nsq_newton_omp.cpp |  2 +-
 src/PHONON/dynamical_matrix.cpp               |  2 +-
 src/PHONON/third_order.cpp                    |  2 +-
 src/REACTION/fix_bond_react.cpp               |  6 ++---
 src/REAXFF/fix_reaxff_bonds.cpp               |  2 +-
 src/SMTBQ/pair_smtbq.cpp                      | 16 +++++++-------
 src/VTK/dump_vtk.cpp                          |  2 +-
 src/atom.cpp                                  |  8 +++----
 src/library.cpp                               | 20 ++++++++---------
 src/read_restart.cpp                          | 14 ++++++------
 src/variable.cpp                              |  6 ++---
 54 files changed, 121 insertions(+), 100 deletions(-)
 create mode 100644 purge-workflows.py

diff --git a/purge-workflows.py b/purge-workflows.py
new file mode 100644
index 0000000000..73b7d22f7a
--- /dev/null
+++ b/purge-workflows.py
@@ -0,0 +1,22 @@
+from yaml import load
+import subprocess
+try:
+    from yaml import CLoader as Loader
+except ImportError:
+    from yaml import Loader
+
+runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
+data = load(runs,Loader=Loader)
+while data['total_count'] > 3:
+    print('remaining: ', data['total_count'])
+    num=1
+    for d in data['workflow_runs']:
+        print(num, d['id'],d['name'],d['run_number'])
+        num += 1
+        if num > 4:
+            subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True)
+            #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']))
+        else:
+            print('skip')
+    runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
+    data = load(runs,Loader=Loader)
diff --git a/src/EFF/pair_eff_cut.cpp b/src/EFF/pair_eff_cut.cpp
index 1cfe5cd1dd..5f32de9912 100644
--- a/src/EFF/pair_eff_cut.cpp
+++ b/src/EFF/pair_eff_cut.cpp
@@ -921,13 +921,13 @@ void PairEffCut::coeff(int narg, char **arg)
   } else {
     int ecp;
     ecp = utils::inumeric(FLERR,arg[0],false,lmp);
-    if (strcmp(arg[1],"s") ==0) {
+    if (strcmp(arg[1],"s") == 0) {
       PAULI_CORE_A[ecp_type[ecp]] = utils::numeric(FLERR,arg[2],false,lmp);
       PAULI_CORE_B[ecp_type[ecp]] = utils::numeric(FLERR,arg[3],false,lmp);
       PAULI_CORE_C[ecp_type[ecp]] = utils::numeric(FLERR,arg[4],false,lmp);
       PAULI_CORE_D[ecp_type[ecp]] = 0.0;
       PAULI_CORE_E[ecp_type[ecp]] = 0.0;
-    } else if (strcmp(arg[1],"p") ==0) {
+    } else if (strcmp(arg[1],"p") == 0) {
       PAULI_CORE_A[ecp_type[ecp]] = utils::numeric(FLERR,arg[2],false,lmp);
       PAULI_CORE_B[ecp_type[ecp]] = utils::numeric(FLERR,arg[3],false,lmp);
       PAULI_CORE_C[ecp_type[ecp]] = utils::numeric(FLERR,arg[4],false,lmp);
diff --git a/src/EXTRA-DUMP/dump_xtc.cpp b/src/EXTRA-DUMP/dump_xtc.cpp
index ba3f740cf7..798bdcb391 100644
--- a/src/EXTRA-DUMP/dump_xtc.cpp
+++ b/src/EXTRA-DUMP/dump_xtc.cpp
@@ -740,7 +740,7 @@ static void receiveints(int buf[], const int num_of_ints, int num_of_bits,
   }
   for (i = num_of_ints-1; i > 0; i--) {
     num = 0;
-    for (j = num_of_bytes-1; j >=0; j--) {
+    for (j = num_of_bytes-1; j >= 0; j--) {
       num = (num << 8) | bytes[j];
       p = num / sizes[i];
       bytes[j] = p;
diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
index c0b44530e8..c435cc14ae 100644
--- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
+++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp
@@ -109,7 +109,7 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) :
       for (int dir = 0; dir < 3; dir++) {
         wallvel[nwall][dir]= utils::numeric(FLERR,arg[iarg+dir+3],false,lmp);
         int dim = wallwhich[nwall] / 2;
-        if ((wallvel[nwall][dir] !=0) & (dir == dim))
+        if ((wallvel[nwall][dir] != 0) & (dir == dim))
           error->all(FLERR,"The wall velocity must be tangential");
 
         // DIFFUSIVE = no accommodation coeffs
diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp
index 85d0a04bf9..1826f3f1db 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.cpp
+++ b/src/EXTRA-PAIR/pair_lj_relres.cpp
@@ -453,7 +453,7 @@ double PairLJRelRes::init_one(int i, int j)
     offset[i][j] = 0.0;
   }
 
-  if (epsilonf[i][j] != 0 ) {  // fg (cut=cutf coefficients)
+  if (epsilonf[i][j] != 0) {  // fg (cut=cutf coefficients)
     ljf1[i][j] = 48.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0);
     ljf2[i][j] = 24.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0);
     ljf3[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0);
diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp
index 4c46608677..0a3d27a978 100644
--- a/src/INTEL/fix_intel.cpp
+++ b/src/INTEL/fix_intel.cpp
@@ -430,7 +430,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
     double *time1 = off_watch_pair();
     double *time2 = off_watch_neighbor();
     int *overflow = get_off_overflow_flag();
-    if (_offload_balance !=0.0) {
+    if (_offload_balance != 0.0) {
       #pragma offload_transfer target(mic:_cop)  \
         nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
         in(overflow:length(5) alloc_if(1) free_if(0))
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index fd3a2f8c6f..8b08de39c0 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -481,11 +481,11 @@ void PairILPTMD::calc_normal()
           jH2 = atom->map(tag[i] - 2);
           iH1 = map[type[jH1]];
           iH2 = map[type[jH2]];
-          if (strcmp(elements[iH1], "Ow") == 0 ) {
+          if (strcmp(elements[iH1], "Ow") == 0) {
             vect[0][0] = x[jH1][0] - xtp;
             vect[0][1] = x[jH1][1] - ytp;
             vect[0][2] = x[jH1][2] - ztp;
-          } else if (strcmp(elements[iH2], "Ow") == 0 ) {
+          } else if (strcmp(elements[iH2], "Ow") == 0) {
             vect[0][0] = x[jH2][0] - xtp;
             vect[0][1] = x[jH2][1] - ytp;
             vect[0][2] = x[jH2][2] - ztp;
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 8ac6fe1f75..e0fc90ea46 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -198,8 +198,7 @@ PairKIM::~PairKIM()
 void PairKIM::set_contributing()
 {
   int const nall = atom->nlocal + atom->nghost;
-  for (int i = 0; i < nall; ++i)
-    kim_particleContributing[i] = ( (i < atom->nlocal) ? 1 : 0 );
+  for (int i = 0; i < nall; ++i) kim_particleContributing[i] = (i < atom->nlocal) ? 1 : 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/mliap_so3_kokkos.cpp b/src/KOKKOS/mliap_so3_kokkos.cpp
index 128e0f0a0c..bfdf4af0aa 100644
--- a/src/KOKKOS/mliap_so3_kokkos.cpp
+++ b/src/KOKKOS/mliap_so3_kokkos.cpp
@@ -856,7 +856,7 @@ void MLIAP_SO3Kokkos<DeviceType>::spectrum_dxdr(int nlocal, DAT::tdual_int_1d nu
     memoryKK->create_kokkos(m_clisttot_i, nlocal, m_nmax, m_numYlms, "MLIAP_SO3Kokkos:m_clisttot_i");
     int num_of_temp = std::min(nlocal, m_chunk_size);
     int delta=num_of_temp-m_ulist_r.extent(0);
-    if (delta > 0 ){
+    if (delta > 0){
       memoryKK->destroy_kokkos(m_ulist_r);
       memoryKK->create_kokkos(m_ulist_r, num_of_temp, m_idxu_count, "MLIAP_SO3Kokkos:m_ulist_r");
       memoryKK->destroy_kokkos(m_ulist_i);
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index 9067284426..4cfe440b1f 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -266,7 +266,7 @@ void NeighBondKokkos<DeviceType>::bond_all()
 
   int all;
   MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
-  if (all && me ==0)
+  if (all && me == 0)
     error->warning(FLERR,"Bond atoms missing at step {}", update->ntimestep);
 
   k_bondlist.modify<DeviceType>();
@@ -345,7 +345,7 @@ void NeighBondKokkos<DeviceType>::bond_partial()
 
   int all;
   MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
-  if (all && me ==0)
+  if (all && me == 0)
     error->warning(FLERR,"Bond atoms missing at step {}", update->ntimestep);
 
   k_bondlist.modify<DeviceType>();
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index ac1ac0ea62..a6a6ed37fd 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -593,9 +593,9 @@ void PairComb3::read_file(char *file)
 
       if (params[nparams].lambda < 0.0 || params[nparams].powern < 0.0 ||
           params[nparams].beta < 0.0 || params[nparams].alpha1 < 0.0 ||
-          params[nparams].bigB1< 0.0 || params[nparams].bigA< 0.0 ||
-          params[nparams].bigB2< 0.0 || params[nparams].alpha2 <0.0 ||
-          params[nparams].bigB3< 0.0 || params[nparams].alpha3 <0.0 ||
+          params[nparams].bigB1 < 0.0 || params[nparams].bigA < 0.0 ||
+          params[nparams].bigB2 < 0.0 || params[nparams].alpha2 < 0.0 ||
+          params[nparams].bigB3 < 0.0 || params[nparams].alpha3 < 0.0 ||
           params[nparams].bigr < 0.0 || params[nparams].bigd < 0.0 ||
           params[nparams].bigd > params[nparams].bigr ||
           params[nparams].powerm - params[nparams].powermint != 0.0 ||
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 65191ae85e..ed085c4b98 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -115,7 +115,7 @@ void PairLCBOP::allocate()
 ------------------------------------------------------------------------- */
 
 void PairLCBOP::settings(int narg, char **/*arg*/) {
-  if (narg != 0 ) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index 9411fa763d..69e0f2a7f3 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -284,17 +284,17 @@ void FixIPI::initial_integrate(int /*vflag*/)
       // while i-PI just asks for status, signal we are ready and wait
       readbuffer(ipisock, header, MSGLEN, error); header[MSGLEN]=0;
 
-      if (strcmp(header,"STATUS      ") == 0 )
+      if (strcmp(header,"STATUS      ") == 0)
         writebuffer(ipisock,"READY       ",MSGLEN, error);
       else break;
     }
 
-    if (strcmp(header,"EXIT        ") == 0 )
+    if (strcmp(header,"EXIT        ") == 0)
       error->one(FLERR, "Got EXIT message from i-PI. Now leaving!");
 
     // when i-PI signals it has positions to evaluate new forces,
     // read positions and cell data
-    if (strcmp(header,"POSDATA     ") == 0 )  {
+    if (strcmp(header,"POSDATA     ") == 0)  {
       readbuffer(ipisock, (char*) cellh, 9*8, error);
       readbuffer(ipisock, (char*) cellih, 9*8, error);
       readbuffer(ipisock, (char*) &nat, 4, error);
@@ -454,15 +454,15 @@ void FixIPI::final_integrate()
     while (true) {
       readbuffer(ipisock, header, MSGLEN, error); header[MSGLEN]=0;
 
-      if (strcmp(header,"STATUS      ") == 0 )
+      if (strcmp(header,"STATUS      ") == 0)
         writebuffer(ipisock,"HAVEDATA    ",MSGLEN, error);
       else break;
     }
 
-    if (strcmp(header,"EXIT        ") == 0 )
+    if (strcmp(header,"EXIT        ") == 0)
       error->one(FLERR, "Got EXIT message from i-PI. Now leaving!");
 
-    if (strcmp(header,"GETFORCE    ") == 0 )  {
+    if (strcmp(header,"GETFORCE    ") == 0)  {
       writebuffer(ipisock,"FORCEREADY  ",MSGLEN, error);
       writebuffer(ipisock,(char*) &pot,8, error);
       writebuffer(ipisock,(char*) &nat,4, error);
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index 539c0ca00f..8597e5db93 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -347,7 +347,7 @@ void PairAGNI::read_file(char *filename)
             curparam = -1;
           } else error->warning(FLERR,"Ignoring unknown tag '{}' in AGNI potential file.",tag);
         } else {
-          if (params && wantdata >=0) {
+          if (params && wantdata >= 0) {
             if ((int)values.count() == params[wantdata].numeta + 2) {
               for (k = 0; k < params[wantdata].numeta; ++k)
                 params[wantdata].xU[k][fp_counter] = values.next_double();
diff --git a/src/OPENMP/npair_full_bin_ghost_omp.cpp b/src/OPENMP/npair_full_bin_ghost_omp.cpp
index 5723a418f5..0825d61b49 100644
--- a/src/OPENMP/npair_full_bin_ghost_omp.cpp
+++ b/src/OPENMP/npair_full_bin_ghost_omp.cpp
@@ -114,7 +114,7 @@ void NPairFullBinGhostOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
diff --git a/src/OPENMP/npair_full_bin_omp.cpp b/src/OPENMP/npair_full_bin_omp.cpp
index 94668002a9..65af519850 100644
--- a/src/OPENMP/npair_full_bin_omp.cpp
+++ b/src/OPENMP/npair_full_bin_omp.cpp
@@ -108,7 +108,7 @@ void NPairFullBinOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_full_nsq_ghost_omp.cpp b/src/OPENMP/npair_full_nsq_ghost_omp.cpp
index 05f402a99d..c1270d9fdc 100644
--- a/src/OPENMP/npair_full_nsq_ghost_omp.cpp
+++ b/src/OPENMP/npair_full_nsq_ghost_omp.cpp
@@ -108,7 +108,7 @@ void NPairFullNsqGhostOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_full_nsq_omp.cpp b/src/OPENMP/npair_full_nsq_omp.cpp
index 6349906771..695cb1bc48 100644
--- a/src/OPENMP/npair_full_nsq_omp.cpp
+++ b/src/OPENMP/npair_full_nsq_omp.cpp
@@ -108,7 +108,7 @@ void NPairFullNsqOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
index 2255033204..e10d181a8c 100644
--- a/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newtoff_ghost_omp.cpp
@@ -122,7 +122,7 @@ void NPairHalfBinNewtoffGhostOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_bin_newtoff_omp.cpp
index 36997d9bcb..9d32cc7e2b 100644
--- a/src/OPENMP/npair_half_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newtoff_omp.cpp
@@ -113,7 +113,7 @@ void NPairHalfBinNewtoffOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_bin_newton_omp.cpp b/src/OPENMP/npair_half_bin_newton_omp.cpp
index 1663a2f14c..d2da12962c 100644
--- a/src/OPENMP/npair_half_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newton_omp.cpp
@@ -114,7 +114,7 @@ void NPairHalfBinNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
@@ -145,7 +145,7 @@ void NPairHalfBinNewtonOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
index e754456ef1..4d93d06d75 100644
--- a/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_bin_newton_tri_omp.cpp
@@ -119,7 +119,7 @@ void NPairHalfBinNewtonTriOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
index ac5e9dae04..4447b4414e 100644
--- a/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newtoff_omp.cpp
@@ -120,7 +120,7 @@ void NPairHalfMultiOldNewtoffOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_omp.cpp
index baa9dd0724..29c551f17d 100644
--- a/src/OPENMP/npair_half_multi_old_newton_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newton_omp.cpp
@@ -116,7 +116,7 @@ void NPairHalfMultiOldNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
@@ -153,7 +153,7 @@ void NPairHalfMultiOldNewtonOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
index e4895ff1a9..1d906b1fa5 100644
--- a/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_multi_old_newton_tri_omp.cpp
@@ -129,7 +129,7 @@ void NPairHalfMultiOldNewtonTriOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
index 388e51e1af..54de8b9607 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newtoff_ghost_omp.cpp
@@ -117,7 +117,7 @@ void NPairHalfNsqNewtoffGhostOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
index 002ea37e6b..54a90d9f2b 100644
--- a/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newtoff_omp.cpp
@@ -109,7 +109,7 @@ void NPairHalfNsqNewtoffOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_nsq_newton_omp.cpp b/src/OPENMP/npair_half_nsq_newton_omp.cpp
index 5996cd2013..c010a3b024 100644
--- a/src/OPENMP/npair_half_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_nsq_newton_omp.cpp
@@ -127,7 +127,7 @@ void NPairHalfNsqNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
index c6be04419d..e1d4ee59b1 100644
--- a/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newtoff_omp.cpp
@@ -144,7 +144,7 @@ void NPairHalfRespaBinNewtoffOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
index 51fc7a2ed8..ce8a103170 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newton_omp.cpp
@@ -146,7 +146,7 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
@@ -190,7 +190,7 @@ void NPairHalfRespaBinNewtonOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
index c998f71290..73f2102dba 100644
--- a/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_respa_bin_newton_tri_omp.cpp
@@ -151,7 +151,7 @@ void NPairHalfRespaBinNewtonTriOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
index 1167a7601b..428ca778e8 100644
--- a/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_respa_nsq_newtoff_omp.cpp
@@ -141,7 +141,7 @@ void NPairHalfRespaNsqNewtoffOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
index 61d9165b1e..4bcba0fbef 100644
--- a/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_respa_nsq_newton_omp.cpp
@@ -159,7 +159,7 @@ void NPairHalfRespaNsqNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
index c205b67539..478e28a5f4 100644
--- a/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newtoff_omp.cpp
@@ -125,7 +125,7 @@ void NPairHalfSizeBinNewtoffOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_bin_newton_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_omp.cpp
index 628057d41d..dba392781e 100644
--- a/src/OPENMP/npair_half_size_bin_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newton_omp.cpp
@@ -126,7 +126,7 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
@@ -161,7 +161,7 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
index c320296442..160cf64194 100644
--- a/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_bin_newton_tri_omp.cpp
@@ -132,7 +132,7 @@ void NPairHalfSizeBinNewtonTriOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
index 73564a150c..ba0dfc16be 100644
--- a/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newtoff_omp.cpp
@@ -124,7 +124,7 @@ void NPairHalfSizeMultiNewtoffOmp::build(NeighList *list)
 
       for (k = 0; k < ns; k++) {
         js = binhead_multi[jcollection][jbin + s[k]];
-        for (j = js; j >=0; j = bins[j]) {
+        for (j = js; j >= 0; j = bins[j]) {
           if (j <= i) continue;
 
           jtype = type[j];
@@ -145,7 +145,7 @@ void NPairHalfSizeMultiNewtoffOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_omp.cpp
index 0ed843ea0b..4bc17f911c 100644
--- a/src/OPENMP/npair_half_size_multi_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newton_omp.cpp
@@ -155,7 +155,7 @@ void NPairHalfSizeMultiNewtonOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
@@ -198,7 +198,7 @@ void NPairHalfSizeMultiNewtonOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
index 9a0ead482b..73e11a2745 100644
--- a/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_newton_tri_omp.cpp
@@ -160,7 +160,7 @@ void NPairHalfSizeMultiNewtonTriOmp::build(NeighList *list)
             if (molecular != Atom::ATOMIC) {
               if (!moltemplate)
                 which = find_special(special[i],nspecial[i],tag[j]);
-              else if (imol >=0)
+              else if (imol >= 0)
                 which = find_special(onemols[imol]->special[iatom],
                                      onemols[imol]->nspecial[iatom],
                                      tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
index c368e71095..e4169482bc 100644
--- a/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newtoff_omp.cpp
@@ -132,7 +132,7 @@ void NPairHalfSizeMultiOldNewtoffOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
index 187efe04d1..7d6a3de871 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newton_omp.cpp
@@ -127,7 +127,7 @@ void NPairHalfSizeMultiOldNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
@@ -170,7 +170,7 @@ void NPairHalfSizeMultiOldNewtonOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
index c74b191f66..caa993ed38 100644
--- a/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
+++ b/src/OPENMP/npair_half_size_multi_old_newton_tri_omp.cpp
@@ -140,7 +140,7 @@ void NPairHalfSizeMultiOldNewtonTriOmp::build(NeighList *list)
           if (molecular != Atom::ATOMIC) {
             if (!moltemplate)
               which = find_special(special[i],nspecial[i],tag[j]);
-            else if (imol >=0)
+            else if (imol >= 0)
               which = find_special(onemols[imol]->special[iatom],
                                    onemols[imol]->nspecial[iatom],
                                    tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
index 020551bd8e..2982586a18 100644
--- a/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
+++ b/src/OPENMP/npair_half_size_nsq_newtoff_omp.cpp
@@ -122,7 +122,7 @@ void NPairHalfSizeNsqNewtoffOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
index fe2a1be3da..0a80da9422 100644
--- a/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
+++ b/src/OPENMP/npair_half_size_nsq_newton_omp.cpp
@@ -140,7 +140,7 @@ void NPairHalfSizeNsqNewtonOmp::build(NeighList *list)
         if (molecular != Atom::ATOMIC) {
           if (!moltemplate)
             which = find_special(special[i],nspecial[i],tag[j]);
-          else if (imol >=0)
+          else if (imol >= 0)
             which = find_special(onemols[imol]->special[iatom],
                                  onemols[imol]->nspecial[iatom],
                                  tag[j]-tagprev);
diff --git a/src/PHONON/dynamical_matrix.cpp b/src/PHONON/dynamical_matrix.cpp
index 8e4f8557a2..c2ba34c4c2 100644
--- a/src/PHONON/dynamical_matrix.cpp
+++ b/src/PHONON/dynamical_matrix.cpp
@@ -365,7 +365,7 @@ void DynamicalMatrix::calculateMatrix()
     delete [] fdynmat[i];
   delete [] fdynmat;
 
-  if (screen && me ==0 ) fprintf(screen,"Finished Calculating Dynamical Matrix\n");
+  if (screen && me == 0) fprintf(screen,"Finished Calculating Dynamical Matrix\n");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/PHONON/third_order.cpp b/src/PHONON/third_order.cpp
index 4a8948de77..c31aae0086 100644
--- a/src/PHONON/third_order.cpp
+++ b/src/PHONON/third_order.cpp
@@ -412,7 +412,7 @@ void ThirdOrder::calculateMatrix()
   delete [] dynmat;
   delete [] fdynmat;
 
-  if (screen && me ==0)
+  if (screen && me == 0)
     fprintf(screen,"Finished Calculating Third Order Tensor\n");
 }
 
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index cf99efd099..d124b06dc2 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -412,7 +412,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       } else if (strcmp(arg[iarg],"modify_create") == 0) {
         if (iarg++ > narg) error->all(FLERR,"Illegal fix bond/react command: "
                                       "'modify_create' has too few arguments");
-        while (iarg < narg && strcmp(arg[iarg],"react") != 0 ) {
+        while (iarg < narg && strcmp(arg[iarg],"react") != 0) {
           if (strcmp(arg[iarg],"fit") == 0) {
             if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: "
                                           "'modify_create' has too few arguments");
@@ -1394,7 +1394,7 @@ void FixBondReact::superimpose_algorithm()
         }
 
         for (int i = 0; i < onemol->natoms; i++) {
-          if (glove[i][0] !=0 && pioneer_count[i] < onemol_nxspecial[i][0] && edge[i][rxnID] == 0) {
+          if (glove[i][0] != 0 && pioneer_count[i] < onemol_nxspecial[i][0] && edge[i][rxnID] == 0) {
             pioneers[i] = 1;
           }
         }
@@ -1837,7 +1837,7 @@ void FixBondReact::inner_crosscheck_loop()
   for (int i=1; i < num_choices; ++i) {
     tagint hold = tag_choices[i];
     int j = i - 1;
-    while ((j >=0) && (tag_choices[j] > hold)) {
+    while ((j >= 0) && (tag_choices[j] > hold)) {
       tag_choices[j+1] = tag_choices[j];
       --j;
     }
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 393e22930f..8bd7ed0020 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -295,7 +295,7 @@ void FixReaxFFBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
     MPI_Isend(&buf[0],nbuf_local,MPI_DOUBLE,0,0,world,&irequest2);
     MPI_Wait(&irequest2,MPI_STATUS_IGNORE);
   }
-  if (me ==0) fputs("# \n",fp);
+  if (me == 0) fputs("# \n",fp);
 
 }
 
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index fdef0b6043..4f924a6fca 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -446,7 +446,7 @@ void PairSMTBQ::read_file(char *file)
       params[i].chi = values.next_double();
       params[i].dj = values.next_double();
 
-      if (strcmp(params[i].nom, "O") !=0) {
+      if (strcmp(params[i].nom, "O") != 0) {
         params[i].R = values.next_double();
         if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,params[i].ne,params[i].chi,
@@ -782,7 +782,7 @@ void PairSMTBQ::read_file(char *file)
         if (intparams[m].intsm == 0) continue;
 
         intparams[m].neig_cut = 1.2*intparams[m].r0;
-        if (strcmp(intparams[m].typepot,"second_moment") == 0 )
+        if (strcmp(intparams[m].typepot,"second_moment") == 0)
           if ((comm->me == 0) && VERBOSE)
             utils::logmesg(lmp, " Rc 1er voisin, typepot {} -> {} Ang\n",
                            intparams[m].typepot,intparams[m].neig_cut);
@@ -1020,7 +1020,7 @@ void PairSMTBQ::compute(int eflag, int vflag)
 
       //    ----------------------------------------------
       if ( strcmp(intparams[m].typepot,"buck") == 0 ||
-           strcmp(intparams[m].typepot,"buckPlusAttr") ==0) {
+           strcmp(intparams[m].typepot,"buckPlusAttr") == 0) {
         //    ----------------------------------------------
 
         evdwl = 0.0; fpair =0.0;
@@ -1070,7 +1070,7 @@ void PairSMTBQ::compute(int eflag, int vflag)
 
 
       //    -----------------------------------------------------------------
-      if (strcmp(intparams[m].typepot,"second_moment") != 0 ) continue;
+      if (strcmp(intparams[m].typepot,"second_moment") != 0) continue;
       //    -----------------------------------------------------------------
 
 
@@ -2575,7 +2575,7 @@ void PairSMTBQ::Charge()
   if (me == 0 && strcmp(Bavard,"false") != 0) {
     for (gp = 0; gp < nteam+1; gp++) {
       printf (" ++++ Groupe %d - Nox %d Ncat %d\n",gp,nQEqaall[gp],nQEqcall[gp]);
-      if (nQEqcall[gp] !=0 && nQEqaall[gp] !=0 )
+      if (nQEqcall[gp] != 0 && nQEqaall[gp] !=0 )
         printf (" neutralite des charges %f\n qtotc %f qtota %f\n",
                 qtotll,qtotcll[gp]/nQEqcall[gp],qtotall[gp]/nQEqaall[gp]);
       printf (" ---------------------------- \n");}
@@ -2641,7 +2641,7 @@ void PairSMTBQ::Charge()
 
     for (i = 0; i < nteam+1; i++) {
 
-      if (nQEqall[i] !=0) TransfAll[i] /= static_cast<double>(nQEqall[i]);
+      if (nQEqall[i] != 0) TransfAll[i] /= static_cast<double>(nQEqall[i]);
       enegchk[i] = enegmax[i] = 0.0;
     }
 
@@ -2665,7 +2665,7 @@ void PairSMTBQ::Charge()
 
 
     for (gp = 0; gp < nteam+1; gp++) {
-      if (nQEqall[gp] !=0) {
+      if (nQEqall[gp] != 0) {
         enegchk[gp] = enegchkall[gp]/static_cast<double>(nQEqall[gp]);
         enegmax[gp] = enegmaxall[gp];
       }
@@ -2729,7 +2729,7 @@ void PairSMTBQ::Charge()
   //   Statistique (ecart type)
   //   ------------------------
   for (i=0; i<nteam+1; i++) {
-    if (nQEqcall[i] !=0)
+    if (nQEqcall[i] != 0)
       { TransfAll[i+cluster] /= static_cast<double>(nQEqcall[i]) ;
         TransfAll[i+2*cluster] /= static_cast<double>(nQEqaall[i]) ;}
     sigmaa[i] = sigmac[i] = 0.0;
diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index 3667180bc9..a77f5b2e11 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -1933,7 +1933,7 @@ void DumpVTK::identify_vectors()
     // assume components are grouped together and in correct order
     if (name.count(it->first + 1) && name.count(it->first + 2)) { // more attributes?
       if (it->second.compare(0,it->second.length()-3,name[it->first + 1],0,it->second.length()-3) == 0  && // same attributes?
-         it->second.compare(0,it->second.length()-3,name[it->first + 2],0,it->second.length()-3) == 0 )
+         it->second.compare(0,it->second.length()-3,name[it->first + 2],0,it->second.length()-3) == 0)
       {
         it->second.erase(it->second.length()-1);
         std::ostringstream oss;
diff --git a/src/atom.cpp b/src/atom.cpp
index 08e9639440..6b014fc9c8 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -966,10 +966,10 @@ void Atom::bonus_check()
   bigint local_bodies = 0, num_global;
 
   for (int i = 0; i < nlocal; ++i) {
-    if (ellipsoid && (ellipsoid[i] >=0)) ++local_ellipsoids;
-    if (line && (line[i] >=0)) ++local_lines;
-    if (tri && (tri[i] >=0)) ++local_tris;
-    if (body && (body[i] >=0)) ++local_bodies;
+    if (ellipsoid && (ellipsoid[i] >= 0)) ++local_ellipsoids;
+    if (line && (line[i] >= 0)) ++local_lines;
+    if (tri && (tri[i] >= 0)) ++local_tris;
+    if (body && (body[i] >= 0)) ++local_bodies;
   }
 
   MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world);
diff --git a/src/library.cpp b/src/library.cpp
index 872b59693f..8cec7c4505 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -2328,7 +2328,7 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group)
     } else if (lmp->input->variable->vectorstyle(ivar)) {
       double *values = nullptr;
       int nvector = lmp->input->variable->compute_vector(ivar, &values);
-      if ( group != nullptr && strcmp(group,"LMP_SIZE_VECTOR") == 0 ) {
+      if (group != nullptr && strcmp(group,"LMP_SIZE_VECTOR") == 0) {
           int* nvecptr = (int *) malloc(sizeof(int));
           *nvecptr = nvector;
           return (void *) nvecptr;
@@ -2372,7 +2372,7 @@ int lammps_extract_variable_datatype(void *handle, const char *name)
   BEGIN_CAPTURE
   {
     int ivar = lmp->input->variable->find(name);
-    if ( ivar < 0 ) return -1;
+    if (ivar < 0) return -1;
 
     if (lmp->input->variable->equalstyle(ivar))
       return LMP_VAR_EQUAL;
@@ -5199,7 +5199,7 @@ int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int n
     // find neigh list
     for (int i = 0; i < lmp->neighbor->nlist; i++) {
       NeighList *list = lmp->neighbor->lists[i];
-      if ( (list->requestor_type == NeighList::PAIR)
+      if ((list->requestor_type == NeighList::PAIR)
            && (pair == list->requestor)
            && (list->id == reqid) ) return i;
     }
@@ -5229,7 +5229,7 @@ int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
   // find neigh list
   for (int i = 0; i < lmp->neighbor->nlist; i++) {
     NeighList *list = lmp->neighbor->lists[i];
-    if ( (list->requestor_type == NeighList::FIX)
+    if ((list->requestor_type == NeighList::FIX)
          && (fix == list->requestor)
          && (list->id == reqid) ) return i;
   }
@@ -5258,7 +5258,7 @@ int lammps_find_compute_neighlist(void *handle, const char *id, int reqid) {
   // find neigh list
   for (int i = 0; i < lmp->neighbor->nlist; i++) {
     NeighList * list = lmp->neighbor->lists[i];
-    if ( (list->requestor_type == NeighList::COMPUTE)
+    if ((list->requestor_type == NeighList::COMPUTE)
          && (compute == list->requestor)
          && (list->id == reqid) ) return i;
   }
@@ -5709,7 +5709,7 @@ int lammps_style_name(void *handle, const char *category, int idx,
   Info info(lmp);
   auto styles = info.get_available_styles(category);
 
-  if ((idx >=0) && (idx < (int) styles.size())) {
+  if ((idx >= 0) && (idx < (int) styles.size())) {
     strncpy(buffer, styles[idx].c_str(), buf_size);
     return 1;
   }
@@ -5844,23 +5844,23 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
       return 1;
     }
   } else if (strcmp(category,"group") == 0) {
-    if ((idx >=0) && (idx < lmp->group->ngroup)) {
+    if ((idx >= 0) && (idx < lmp->group->ngroup)) {
       strncpy(buffer, lmp->group->names[idx], buf_size);
       return 1;
     }
   } else if (strcmp(category,"molecule") == 0) {
-    if ((idx >=0) && (idx < lmp->atom->nmolecule)) {
+    if ((idx >= 0) && (idx < lmp->atom->nmolecule)) {
       strncpy(buffer, lmp->atom->molecules[idx]->id, buf_size);
       return 1;
     }
   } else if (strcmp(category,"region") == 0) {
     auto regions = lmp->domain->get_region_list();
-    if ((idx >=0) && (idx < (int) regions.size())) {
+    if ((idx >= 0) && (idx < (int) regions.size())) {
       strncpy(buffer, regions[idx]->id, buf_size);
       return 1;
     }
   } else if (strcmp(category,"variable") == 0) {
-    if ((idx >=0) && (idx < lmp->input->variable->nvar)) {
+    if ((idx >= 0) && (idx < lmp->input->variable->nvar)) {
       strncpy(buffer, lmp->input->variable->names[idx], buf_size);
       return 1;
     }
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index aa9f5fe8ee..0de36ebe1e 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -768,7 +768,7 @@ void ReadRestart::header()
       for (int i = 0; i < nargcopy; i++)
         argcopy[i] = read_string();
       atom->create_avec(style,nargcopy,argcopy,1);
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring atom style {} from restart\n",atom->atom_style);
       for (int i = 0; i < nargcopy; i++) delete[] argcopy[i];
       delete[] argcopy;
@@ -921,14 +921,14 @@ void ReadRestart::force_fields()
       style = read_string();
       force->create_pair(style,1);
       delete[] style;
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring pair style {} from restart\n",
                        force->pair_style);
       force->pair->read_restart(fp);
 
     } else if (flag == NO_PAIR) {
       style = read_string();
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  pair style {} stores no restart info\n", style);
       force->create_pair("none",0);
       force->pair_restart = style;
@@ -937,7 +937,7 @@ void ReadRestart::force_fields()
       style = read_string();
       force->create_bond(style,1);
       delete[] style;
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring bond style {} from restart\n",
                        force->bond_style);
       force->bond->read_restart(fp);
@@ -946,7 +946,7 @@ void ReadRestart::force_fields()
       style = read_string();
       force->create_angle(style,1);
       delete[] style;
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring angle style {} from restart\n",
                        force->angle_style);
       force->angle->read_restart(fp);
@@ -955,7 +955,7 @@ void ReadRestart::force_fields()
       style = read_string();
       force->create_dihedral(style,1);
       delete[] style;
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring dihedral style {} from restart\n",
                        force->dihedral_style);
       force->dihedral->read_restart(fp);
@@ -964,7 +964,7 @@ void ReadRestart::force_fields()
       style = read_string();
       force->create_improper(style,1);
       delete[] style;
-      if (comm->me ==0)
+      if (comm->me == 0)
         utils::logmesg(lmp,"  restoring improper style {} from restart\n",
                        force->improper_style);
       force->improper->read_restart(fp);
diff --git a/src/variable.cpp b/src/variable.cpp
index 4d07a9e3c2..3264cfa1ee 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2726,7 +2726,7 @@ double Variable::collapse_tree(Tree *tree)
     if (tree->first->type != VALUE || tree->second->type != VALUE ||
         tree->extra[0]->type != VALUE) return 0.0;
     tree->type = VALUE;
-    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0)
       error->all(FLERR,"Invalid math function in variable formula");
     if (update->ntimestep < ivalue1) tree->value = ivalue1;
     else {
@@ -3097,7 +3097,7 @@ double Variable::eval_tree(Tree *tree, int i)
     auto  ivalue1 = static_cast<bigint> (eval_tree(tree->first,i));
     auto  ivalue2 = static_cast<bigint> (eval_tree(tree->second,i));
     auto  ivalue3 = static_cast<bigint> (eval_tree(tree->extra[0],i));
-    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+    if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0)
       error->all(FLERR,"Invalid math function in variable formula");
     if (update->ntimestep < ivalue1) arg = ivalue1;
     else {
@@ -3628,7 +3628,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, Tree **tree
       auto  ivalue1 = static_cast<bigint> (value1);
       auto  ivalue2 = static_cast<bigint> (value2);
       auto  ivalue3 = static_cast<bigint> (values[0]);
-      if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
+      if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0)
         print_var_error(FLERR,"Invalid math function in variable formula",ivar);
       double value;
       if (update->ntimestep < ivalue1) value = ivalue1;

From 0f89a8b2caf50226c002b2a958d5eb18e41dc39d Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Tue, 11 Jul 2023 10:42:26 -0600
Subject: [PATCH 087/247] explicit special_bonds commands for 1-2 coul weight
 equal to zero

---
 doc/src/Howto_bpm.rst | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst
index 448a43a654..380c114866 100644
--- a/doc/src/Howto_bpm.rst
+++ b/doc/src/Howto_bpm.rst
@@ -110,8 +110,14 @@ ensures all bonded neighbors are still included in the neighbor list
 in case bonds break between neighbor list builds. If bond breakage is
 disabled during a simulation run by setting the *break* keyword to *no*,
 a zero coul weight for 1-2 bonds can be used to exclude bonded atoms
-from the neighbor list builds. This can be useful for post-processing,
-or to determine pair interaction properties between distinct bonded particles.
+from the neighbor list builds
+
+   .. code-block:: LAMMPS
+
+      special_bonds lj 0 1 1 coul 0 1 1
+
+This can be useful for post-processing, or to determine pair interaction
+properties between distinct bonded particles.
 
 To monitor the fracture of bonds in the system, all BPM bond styles
 have the ability to record instances of bond breakage to output using

From 6123883324c95190713bba64b543a5449eef253a Mon Sep 17 00:00:00 2001
From: Karl Hammond <hammondkd@missouri.edu>
Date: Tue, 11 Jul 2023 17:57:22 -0500
Subject: [PATCH 088/247] Replaced parsed-literal:: with code-block:: LAMMPS
 under "Syntax"

---
 doc/src/atc_add_molecule.rst                 | 2 +-
 doc/src/atc_add_species.rst                  | 2 +-
 doc/src/atc_atom_element_map.rst             | 2 +-
 doc/src/atc_atom_weight.rst                  | 2 +-
 doc/src/atc_atomic_charge.rst                | 2 +-
 doc/src/atc_boundary_dynamics.rst            | 2 +-
 doc/src/atc_boundary_faceset.rst             | 2 +-
 doc/src/atc_boundary_type.rst                | 2 +-
 doc/src/atc_consistent_fe_initialization.rst | 2 +-
 doc/src/atc_control_localized_lambda.rst     | 2 +-
 doc/src/atc_control_momentum.rst             | 2 +-
 doc/src/atc_control_thermal.rst              | 2 +-
 doc/src/atc_decomposition.rst                | 2 +-
 doc/src/atc_electron_integration.rst         | 2 +-
 doc/src/atc_equilibrium_start.rst            | 2 +-
 doc/src/atc_extrinsic_exchange.rst           | 2 +-
 doc/src/atc_fe_md_boundary.rst               | 2 +-
 doc/src/atc_filter_scale.rst                 | 2 +-
 doc/src/atc_filter_type.rst                  | 2 +-
 doc/src/atc_fix.rst                          | 2 +-
 doc/src/atc_fix_flux.rst                     | 2 +-
 doc/src/atc_hardy_computes.rst               | 2 +-
 doc/src/atc_hardy_fields.rst                 | 2 +-
 doc/src/atc_hardy_gradients.rst              | 2 +-
 doc/src/atc_hardy_kernel.rst                 | 2 +-
 doc/src/atc_hardy_on_the_fly.rst             | 2 +-
 doc/src/atc_hardy_rates.rst                  | 2 +-
 doc/src/atc_initial.rst                      | 2 +-
 doc/src/atc_internal_element_set.rst         | 2 +-
 doc/src/atc_internal_quadrature.rst          | 2 +-
 doc/src/atc_kernel_bandwidth.rst             | 2 +-
 doc/src/atc_lumped_lambda_solve.rst          | 2 +-
 doc/src/atc_mask_direction.rst               | 2 +-
 doc/src/atc_mass_matrix.rst                  | 2 +-
 doc/src/atc_material.rst                     | 2 +-
 doc/src/atc_mesh_add_to_nodeset.rst          | 2 +-
 doc/src/atc_mesh_create.rst                  | 2 +-
 doc/src/atc_mesh_create_elementset.rst       | 2 +-
 doc/src/atc_mesh_create_faceset_box.rst      | 2 +-
 doc/src/atc_mesh_create_faceset_plane.rst    | 2 +-
 doc/src/atc_mesh_create_nodeset.rst          | 2 +-
 doc/src/atc_mesh_delete_elements.rst         | 2 +-
 doc/src/atc_mesh_nodeset_to_elementset.rst   | 2 +-
 doc/src/atc_mesh_output.rst                  | 2 +-
 doc/src/atc_mesh_quadrature.rst              | 2 +-
 doc/src/atc_mesh_read.rst                    | 2 +-
 doc/src/atc_mesh_write.rst                   | 2 +-
 doc/src/atc_output.rst                       | 2 +-
 doc/src/atc_output_boundary_integral.rst     | 2 +-
 doc/src/atc_output_contour_integral.rst      | 2 +-
 doc/src/atc_output_nodeset.rst               | 2 +-
 doc/src/atc_output_volume_integral.rst       | 2 +-
 doc/src/atc_pair_interactions.rst            | 2 +-
 doc/src/atc_poisson_solver.rst               | 2 +-
 doc/src/atc_read_restart.rst                 | 2 +-
 doc/src/atc_remove_molecule.rst              | 2 +-
 doc/src/atc_remove_source.rst                | 2 +-
 doc/src/atc_remove_species.rst               | 2 +-
 doc/src/atc_reset_atomic_reference.rst       | 2 +-
 doc/src/atc_reset_time.rst                   | 2 +-
 doc/src/atc_sample_frequency.rst             | 2 +-
 doc/src/atc_set_reference_pe.rst             | 2 +-
 doc/src/atc_source.rst                       | 2 +-
 doc/src/atc_source_integration.rst           | 2 +-
 doc/src/atc_temperature_definition.rst       | 2 +-
 doc/src/atc_time_filter.rst                  | 2 +-
 doc/src/atc_time_integration.rst             | 2 +-
 doc/src/atc_track_displacement.rst           | 2 +-
 doc/src/atc_unfix.rst                        | 2 +-
 doc/src/atc_unfix_flux.rst                   | 2 +-
 doc/src/atc_write_atom_weights.rst           | 2 +-
 doc/src/atc_write_restart.rst                | 2 +-
 doc/src/compute_property_grid.rst            | 2 +-
 doc/src/compute_reduce_chunk.rst             | 2 +-
 doc/src/compute_saed.rst                     | 2 +-
 doc/src/compute_slice.rst                    | 2 +-
 doc/src/compute_smd_contact_radius.rst       | 2 +-
 doc/src/compute_smd_damage.rst               | 2 +-
 doc/src/compute_smd_hourglass_error.rst      | 2 +-
 doc/src/compute_smd_internal_energy.rst      | 2 +-
 doc/src/compute_smd_plastic_strain.rst       | 2 +-
 doc/src/compute_smd_plastic_strain_rate.rst  | 2 +-
 doc/src/compute_smd_rho.rst                  | 2 +-
 doc/src/compute_smd_tlsph_defgrad.rst        | 2 +-
 doc/src/compute_smd_tlsph_dt.rst             | 2 +-
 doc/src/compute_smd_tlsph_num_neighs.rst     | 2 +-
 doc/src/compute_smd_tlsph_shape.rst          | 2 +-
 doc/src/compute_smd_tlsph_strain.rst         | 2 +-
 doc/src/compute_smd_tlsph_strain_rate.rst    | 2 +-
 doc/src/compute_smd_tlsph_stress.rst         | 2 +-
 doc/src/compute_smd_triangle_vertices.rst    | 2 +-
 doc/src/compute_smd_vol.rst                  | 2 +-
 doc/src/compute_sna_atom.rst                 | 2 +-
 doc/src/compute_sph_e_atom.rst               | 2 +-
 doc/src/compute_sph_rho_atom.rst             | 2 +-
 doc/src/compute_sph_t_atom.rst               | 2 +-
 doc/src/dump_image.rst                       | 2 +-
 doc/src/dump_molfile.rst                     | 2 +-
 doc/src/dump_netcdf.rst                      | 2 +-
 doc/src/fitpod_command.rst                   | 2 +-
 doc/src/fix_alchemy.rst                      | 2 +-
 doc/src/fix_ave_grid.rst                     | 2 +-
 doc/src/fix_bond_swap.rst                    | 2 +-
 doc/src/fix_box_relax.rst                    | 2 +-
 doc/src/fix_charge_regulation.rst            | 4 ++--
 doc/src/fix_cmap.rst                         | 2 +-
 doc/src/fix_colvars.rst                      | 2 +-
 doc/src/fix_controller.rst                   | 2 +-
 doc/src/fix_damping_cundall.rst              | 2 +-
 doc/src/fix_deform.rst                       | 2 +-
 doc/src/fix_deposit.rst                      | 2 +-
 doc/src/fix_dpd_energy.rst                   | 2 +-
 doc/src/fix_dpd_source.rst                   | 2 +-
 doc/src/fix_drag.rst                         | 2 +-
 doc/src/fix_drude.rst                        | 2 +-
 doc/src/fix_drude_transform.rst              | 2 +-
 doc/src/fix_dt_reset.rst                     | 2 +-
 doc/src/fix_efield.rst                       | 2 +-
 doc/src/fix_ehex.rst                         | 2 +-
 doc/src/fix_electron_stopping.rst            | 2 +-
 doc/src/fix_enforce2d.rst                    | 2 +-
 doc/src/fix_eos_cv.rst                       | 2 +-
 doc/src/fix_eos_table.rst                    | 2 +-
 doc/src/fix_eos_table_rx.rst                 | 2 +-
 doc/src/fix_evaporate.rst                    | 2 +-
 doc/src/fix_external.rst                     | 2 +-
 doc/src/fix_ffl.rst                          | 2 +-
 doc/src/fix_filter_corotate.rst              | 2 +-
 doc/src/fix_flow_gauss.rst                   | 2 +-
 doc/src/fix_freeze.rst                       | 2 +-
 doc/src/fix_gcmc.rst                         | 2 +-
 doc/src/fix_gld.rst                          | 2 +-
 doc/src/fix_gle.rst                          | 2 +-
 doc/src/fix_gravity.rst                      | 2 +-
 doc/src/fix_grem.rst                         | 2 +-
 doc/src/fix_halt.rst                         | 2 +-
 doc/src/fix_heat.rst                         | 2 +-
 doc/src/fix_heat_flow.rst                    | 2 +-
 doc/src/fix_hyper_global.rst                 | 2 +-
 doc/src/fix_hyper_local.rst                  | 2 +-
 doc/src/fix_imd.rst                          | 2 +-
 doc/src/fix_indent.rst                       | 2 +-
 doc/src/fix_ipi.rst                          | 2 +-
 doc/src/fix_langevin.rst                     | 2 +-
 doc/src/fix_langevin_drude.rst               | 2 +-
 doc/src/fix_langevin_eff.rst                 | 2 +-
 doc/src/fix_langevin_spin.rst                | 2 +-
 doc/src/fix_lb_fluid.rst                     | 2 +-
 doc/src/fix_lb_momentum.rst                  | 2 +-
 doc/src/fix_lb_viscous.rst                   | 2 +-
 doc/src/fix_lineforce.rst                    | 2 +-
 doc/src/fix_manifoldforce.rst                | 2 +-
 doc/src/fix_mdi_qm.rst                       | 2 +-
 doc/src/fix_mdi_qmmm.rst                     | 2 +-
 doc/src/fix_meso_move.rst                    | 2 +-
 doc/src/fix_mol_swap.rst                     | 2 +-
 doc/src/fix_momentum.rst                     | 2 +-
 doc/src/fix_move.rst                         | 2 +-
 doc/src/fix_mscg.rst                         | 2 +-
 doc/src/fix_msst.rst                         | 2 +-
 doc/src/fix_mvv_dpd.rst                      | 2 +-
 doc/src/fix_neb.rst                          | 2 +-
 doc/src/fix_neb_spin.rst                     | 2 +-
 doc/src/fix_nh.rst                           | 2 +-
 doc/src/fix_nh_eff.rst                       | 2 +-
 doc/src/fix_nh_uef.rst                       | 2 +-
 doc/src/fix_nph_asphere.rst                  | 2 +-
 doc/src/fix_nph_body.rst                     | 2 +-
 doc/src/fix_nph_sphere.rst                   | 2 +-
 doc/src/fix_nphug.rst                        | 2 +-
 doc/src/fix_npt_asphere.rst                  | 2 +-
 doc/src/fix_npt_body.rst                     | 2 +-
 doc/src/fix_npt_cauchy.rst                   | 2 +-
 doc/src/fix_npt_sphere.rst                   | 2 +-
 doc/src/fix_numdiff.rst                      | 2 +-
 doc/src/fix_numdiff_virial.rst               | 2 +-
 doc/src/fix_nve.rst                          | 2 +-
 doc/src/fix_nve_asphere.rst                  | 2 +-
 doc/src/fix_nve_asphere_noforce.rst          | 2 +-
 doc/src/fix_nve_awpmd.rst                    | 2 +-
 doc/src/fix_nve_body.rst                     | 2 +-
 doc/src/fix_nve_bpm_sphere.rst               | 2 +-
 doc/src/fix_nve_dot.rst                      | 2 +-
 doc/src/fix_nve_dotc_langevin.rst            | 2 +-
 doc/src/fix_nve_eff.rst                      | 2 +-
 doc/src/fix_nve_limit.rst                    | 2 +-
 doc/src/fix_nve_line.rst                     | 2 +-
 doc/src/fix_nve_manifold_rattle.rst          | 2 +-
 doc/src/fix_nve_noforce.rst                  | 2 +-
 doc/src/fix_nve_sphere.rst                   | 2 +-
 doc/src/fix_nve_spin.rst                     | 2 +-
 doc/src/fix_nve_tri.rst                      | 2 +-
 doc/src/fix_nvk.rst                          | 2 +-
 doc/src/fix_nvt_asphere.rst                  | 2 +-
 doc/src/fix_nvt_body.rst                     | 2 +-
 doc/src/fix_nvt_manifold_rattle.rst          | 2 +-
 doc/src/fix_nvt_sllod.rst                    | 2 +-
 doc/src/fix_nvt_sllod_eff.rst                | 2 +-
 doc/src/fix_nvt_sphere.rst                   | 2 +-
 doc/src/fix_oneway.rst                       | 2 +-
 doc/src/fix_orient.rst                       | 2 +-
 doc/src/fix_pafi.rst                         | 2 +-
 doc/src/fix_pair.rst                         | 2 +-
 doc/src/fix_phonon.rst                       | 2 +-
 doc/src/fix_pimd.rst                         | 2 +-
 doc/src/fix_planeforce.rst                   | 2 +-
 doc/src/fix_plumed.rst                       | 2 +-
 doc/src/fix_poems.rst                        | 2 +-
 doc/src/fix_polarize.rst                     | 2 +-
 doc/src/fix_pour.rst                         | 2 +-
 doc/src/fix_press_berendsen.rst              | 2 +-
 doc/src/fix_print.rst                        | 2 +-
 doc/src/fix_propel_self.rst                  | 2 +-
 doc/src/fix_property_atom.rst                | 2 +-
 doc/src/fix_python_invoke.rst                | 2 +-
 doc/src/fix_python_move.rst                  | 2 +-
 doc/src/fix_qbmsst.rst                       | 2 +-
 doc/src/fix_qeq.rst                          | 2 +-
 doc/src/fix_qeq_comb.rst                     | 2 +-
 doc/src/fix_qeq_reaxff.rst                   | 2 +-
 doc/src/fix_qmmm.rst                         | 2 +-
 doc/src/fix_qtb.rst                          | 2 +-
 doc/src/fix_reaxff_bonds.rst                 | 2 +-
 doc/src/fix_reaxff_species.rst               | 2 +-
 doc/src/fix_recenter.rst                     | 2 +-
 doc/src/fix_rhok.rst                         | 2 +-
 doc/src/fix_rigid.rst                        | 2 +-
 doc/src/fix_rigid_meso.rst                   | 2 +-
 doc/src/fix_rx.rst                           | 2 +-
 doc/src/fix_saed_vtk.rst                     | 2 +-
 doc/src/fix_setforce.rst                     | 2 +-
 doc/src/fix_sgcmc.rst                        | 2 +-
 doc/src/fix_shake.rst                        | 2 +-
 doc/src/fix_shardlow.rst                     | 2 +-
 doc/src/fix_smd.rst                          | 2 +-
 doc/src/fix_smd_setvel.rst                   | 2 +-
 doc/src/fix_sph.rst                          | 2 +-
 doc/src/fix_sph_stationary.rst               | 2 +-
 doc/src/fix_spring.rst                       | 2 +-
 doc/src/fix_spring_chunk.rst                 | 2 +-
 doc/src/fix_spring_rg.rst                    | 2 +-
 doc/src/fix_spring_self.rst                  | 2 +-
 doc/src/fix_srd.rst                          | 2 +-
 doc/src/fix_store_force.rst                  | 2 +-
 doc/src/fix_store_state.rst                  | 2 +-
 doc/src/fix_temp_berendsen.rst               | 2 +-
 doc/src/fix_temp_csvr.rst                    | 2 +-
 doc/src/fix_temp_rescale.rst                 | 2 +-
 doc/src/fix_temp_rescale_eff.rst             | 2 +-
 doc/src/fix_tfmc.rst                         | 2 +-
 doc/src/fix_tgnh_drude.rst                   | 2 +-
 doc/src/fix_thermal_conductivity.rst         | 2 +-
 doc/src/fix_ti_spring.rst                    | 2 +-
 doc/src/fix_tmd.rst                          | 2 +-
 doc/src/fix_ttm.rst                          | 2 +-
 doc/src/fix_tune_kspace.rst                  | 2 +-
 doc/src/fix_vector.rst                       | 2 +-
 doc/src/fix_viscosity.rst                    | 2 +-
 doc/src/fix_viscous.rst                      | 2 +-
 doc/src/fix_viscous_sphere.rst               | 2 +-
 doc/src/fix_wall.rst                         | 2 +-
 doc/src/fix_wall_body_polygon.rst            | 2 +-
 doc/src/fix_wall_body_polyhedron.rst         | 2 +-
 doc/src/fix_wall_ees.rst                     | 2 +-
 doc/src/fix_wall_gran.rst                    | 2 +-
 doc/src/fix_wall_gran_region.rst             | 2 +-
 doc/src/fix_wall_piston.rst                  | 2 +-
 doc/src/fix_wall_reflect.rst                 | 2 +-
 doc/src/fix_wall_reflect_stochastic.rst      | 2 +-
 doc/src/fix_wall_region.rst                  | 2 +-
 doc/src/fix_wall_srd.rst                     | 2 +-
 doc/src/fix_widom.rst                        | 2 +-
 doc/src/group2ndx.rst                        | 2 +-
 doc/src/hyper.rst                            | 2 +-
 doc/src/include.rst                          | 2 +-
 doc/src/info.rst                             | 2 +-
 doc/src/jump.rst                             | 2 +-
 doc/src/label.rst                            | 2 +-
 doc/src/lattice.rst                          | 2 +-
 doc/src/log.rst                              | 2 +-
 doc/src/mass.rst                             | 2 +-
 doc/src/min_style.rst                        | 2 +-
 doc/src/minimize.rst                         | 2 +-
 doc/src/molecule.rst                         | 2 +-
 doc/src/neb.rst                              | 2 +-
 doc/src/neb_spin.rst                         | 2 +-
 doc/src/neighbor.rst                         | 2 +-
 doc/src/newton.rst                           | 2 +-
 doc/src/next.rst                             | 2 +-
 doc/src/package.rst                          | 2 +-
 doc/src/partition.rst                        | 2 +-
 doc/src/plugin.rst                           | 2 +-
 doc/src/prd.rst                              | 2 +-
 doc/src/print.rst                            | 2 +-
 doc/src/processors.rst                       | 2 +-
 doc/src/python.rst                           | 2 +-
 doc/src/quit.rst                             | 2 +-
 doc/src/region.rst                           | 2 +-
 doc/src/replicate.rst                        | 2 +-
 doc/src/rerun.rst                            | 2 +-
 doc/src/restart.rst                          | 2 +-
 doc/src/run.rst                              | 2 +-
 doc/src/set.rst                              | 2 +-
 doc/src/shell.rst                            | 2 +-
 doc/src/suffix.rst                           | 2 +-
 doc/src/tad.rst                              | 2 +-
 doc/src/temper.rst                           | 2 +-
 doc/src/temper_grem.rst                      | 2 +-
 doc/src/temper_npt.rst                       | 2 +-
 doc/src/thermo.rst                           | 2 +-
 doc/src/timer.rst                            | 2 +-
 doc/src/timestep.rst                         | 2 +-
 doc/src/uncompute.rst                        | 2 +-
 doc/src/undump.rst                           | 2 +-
 doc/src/unfix.rst                            | 2 +-
 doc/src/units.rst                            | 2 +-
 doc/src/variable.rst                         | 2 +-
 doc/src/velocity.rst                         | 2 +-
 318 files changed, 319 insertions(+), 319 deletions(-)

diff --git a/doc/src/atc_add_molecule.rst b/doc/src/atc_add_molecule.rst
index dc0f0318ac..68330da256 100644
--- a/doc/src/atc_add_molecule.rst
+++ b/doc/src/atc_add_molecule.rst
@@ -6,7 +6,7 @@ fix_modify AtC add_molecule command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> add_molecule <small|large> <tag> <group-ID>
 
diff --git a/doc/src/atc_add_species.rst b/doc/src/atc_add_species.rst
index 0b39379e62..3fc2bcb2d3 100644
--- a/doc/src/atc_add_species.rst
+++ b/doc/src/atc_add_species.rst
@@ -6,7 +6,7 @@ fix_modify AtC add_species command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> add_species <tag> <group|type> <ID>
 
diff --git a/doc/src/atc_atom_element_map.rst b/doc/src/atc_atom_element_map.rst
index 96895acc8e..f614e8f350 100644
--- a/doc/src/atc_atom_element_map.rst
+++ b/doc/src/atc_atom_element_map.rst
@@ -6,7 +6,7 @@ fix_modify AtC atom_element_map command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> atom_element_map <eulerian|lagrangian> [<frequency>]
 
diff --git a/doc/src/atc_atom_weight.rst b/doc/src/atc_atom_weight.rst
index 50e7ea146d..1e1d771ef1 100644
--- a/doc/src/atc_atom_weight.rst
+++ b/doc/src/atc_atom_weight.rst
@@ -6,7 +6,7 @@ fix_modify AtC atom_weight command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> atom_weight <method> <args>
 
diff --git a/doc/src/atc_atomic_charge.rst b/doc/src/atc_atomic_charge.rst
index 4b3d34b815..1207043324 100644
--- a/doc/src/atc_atomic_charge.rst
+++ b/doc/src/atc_atomic_charge.rst
@@ -6,7 +6,7 @@ fix_modify AtC atomic_charge command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> <include|omit> atomic_charge
 
diff --git a/doc/src/atc_boundary_dynamics.rst b/doc/src/atc_boundary_dynamics.rst
index 696d091094..6b571f53d0 100644
--- a/doc/src/atc_boundary_dynamics.rst
+++ b/doc/src/atc_boundary_dynamics.rst
@@ -6,7 +6,7 @@ fix_modify AtC boundary_dynamics command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> boundary_dynamics <on|damped_harmonic|prescribed|coupled|none>
 
diff --git a/doc/src/atc_boundary_faceset.rst b/doc/src/atc_boundary_faceset.rst
index c33239b833..7c0654cc00 100644
--- a/doc/src/atc_boundary_faceset.rst
+++ b/doc/src/atc_boundary_faceset.rst
@@ -6,7 +6,7 @@ fix_modify AtC boundary_faceset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> boundary_faceset <is|add> <faceset_name>
 
diff --git a/doc/src/atc_boundary_type.rst b/doc/src/atc_boundary_type.rst
index 26b40e5a12..a43c17a658 100644
--- a/doc/src/atc_boundary_type.rst
+++ b/doc/src/atc_boundary_type.rst
@@ -6,7 +6,7 @@ fix_modify AtC boundary type command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> boundary type <atom-type-id>
 
diff --git a/doc/src/atc_consistent_fe_initialization.rst b/doc/src/atc_consistent_fe_initialization.rst
index 3241752262..78f7699906 100644
--- a/doc/src/atc_consistent_fe_initialization.rst
+++ b/doc/src/atc_consistent_fe_initialization.rst
@@ -6,7 +6,7 @@ fix_modify AtC consistent_fe_initialization command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> consistent_fe_initialization <on|off>
 
diff --git a/doc/src/atc_control_localized_lambda.rst b/doc/src/atc_control_localized_lambda.rst
index eb286756b7..ca0bba30d5 100644
--- a/doc/src/atc_control_localized_lambda.rst
+++ b/doc/src/atc_control_localized_lambda.rst
@@ -6,7 +6,7 @@ fix_modify AtC control localized_lambda command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> control localized_lambda <on|off>
 
diff --git a/doc/src/atc_control_momentum.rst b/doc/src/atc_control_momentum.rst
index e87bd789b9..fcc3570e06 100644
--- a/doc/src/atc_control_momentum.rst
+++ b/doc/src/atc_control_momentum.rst
@@ -6,7 +6,7 @@ fix_modify AtC control momentum command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> control <physics_type> <solution_parameter> <value>
    fix_modify AtC control momentum none
diff --git a/doc/src/atc_control_thermal.rst b/doc/src/atc_control_thermal.rst
index 7a17701c5c..c14e52ac8f 100644
--- a/doc/src/atc_control_thermal.rst
+++ b/doc/src/atc_control_thermal.rst
@@ -6,7 +6,7 @@ fix_modify AtC control thermal command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> control <physics_type> <solution_parameter> <value>
    fix_modify <AtC fixID> control thermal <control_type> <optional_args>
diff --git a/doc/src/atc_decomposition.rst b/doc/src/atc_decomposition.rst
index 50d11bf52f..182a27d915 100644
--- a/doc/src/atc_decomposition.rst
+++ b/doc/src/atc_decomposition.rst
@@ -6,7 +6,7 @@ fix_modify AtC decomposition command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> decomposition <type>
 
diff --git a/doc/src/atc_electron_integration.rst b/doc/src/atc_electron_integration.rst
index 2f3fd9eee2..b3cd858e3d 100644
--- a/doc/src/atc_electron_integration.rst
+++ b/doc/src/atc_electron_integration.rst
@@ -6,7 +6,7 @@ fix_modify AtC extrinsic electron_integration command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> extrinsic electron_integration <integration_type> [<num_subcycle_steps>]
 
diff --git a/doc/src/atc_equilibrium_start.rst b/doc/src/atc_equilibrium_start.rst
index 0068dc02c3..b1ef99dc11 100644
--- a/doc/src/atc_equilibrium_start.rst
+++ b/doc/src/atc_equilibrium_start.rst
@@ -6,7 +6,7 @@ fix_modify AtC equilibrium_start command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> equilibrium_start <on|off>
 
diff --git a/doc/src/atc_extrinsic_exchange.rst b/doc/src/atc_extrinsic_exchange.rst
index 03d794115b..55aa4115b5 100644
--- a/doc/src/atc_extrinsic_exchange.rst
+++ b/doc/src/atc_extrinsic_exchange.rst
@@ -6,7 +6,7 @@ fix_modify AtC extrinsic exchange command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> extrinsic exchange <on|off>
 
diff --git a/doc/src/atc_fe_md_boundary.rst b/doc/src/atc_fe_md_boundary.rst
index ad66bf6d49..ebc783c333 100644
--- a/doc/src/atc_fe_md_boundary.rst
+++ b/doc/src/atc_fe_md_boundary.rst
@@ -6,7 +6,7 @@ fix_modify AtC fe_md_boundary command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> fe_md_boundary <faceset|interpolate|no_boundary>
 
diff --git a/doc/src/atc_filter_scale.rst b/doc/src/atc_filter_scale.rst
index ce62a589eb..100906d9f7 100644
--- a/doc/src/atc_filter_scale.rst
+++ b/doc/src/atc_filter_scale.rst
@@ -6,7 +6,7 @@ fix_modify AtC filter scale command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> filter scale <scale>
 
diff --git a/doc/src/atc_filter_type.rst b/doc/src/atc_filter_type.rst
index 5e2da80755..605c84c192 100644
--- a/doc/src/atc_filter_type.rst
+++ b/doc/src/atc_filter_type.rst
@@ -6,7 +6,7 @@ fix_modify AtC filter type command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> filter type <exponential|step|no_filter>
 
diff --git a/doc/src/atc_fix.rst b/doc/src/atc_fix.rst
index d3ba972508..77bc37ccef 100644
--- a/doc/src/atc_fix.rst
+++ b/doc/src/atc_fix.rst
@@ -6,7 +6,7 @@ fix_modify AtC fix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> fix <field> <nodeset> <constant|function>
 
diff --git a/doc/src/atc_fix_flux.rst b/doc/src/atc_fix_flux.rst
index 12699e9163..71513eb1f9 100644
--- a/doc/src/atc_fix_flux.rst
+++ b/doc/src/atc_fix_flux.rst
@@ -6,7 +6,7 @@ fix_modify AtC fix_flux command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> fix_flux <field> <face_set> <value|function>
 
diff --git a/doc/src/atc_hardy_computes.rst b/doc/src/atc_hardy_computes.rst
index 609740fe99..fe42a6265f 100644
--- a/doc/src/atc_hardy_computes.rst
+++ b/doc/src/atc_hardy_computes.rst
@@ -6,7 +6,7 @@ fix_modify AtC computes command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> computes <add|delete> <per-atom compute-ID> <volume|number>
 
diff --git a/doc/src/atc_hardy_fields.rst b/doc/src/atc_hardy_fields.rst
index bef051bbe8..0159bb55ab 100644
--- a/doc/src/atc_hardy_fields.rst
+++ b/doc/src/atc_hardy_fields.rst
@@ -6,7 +6,7 @@ fix_modify AtC fields command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> fields <all|none>
    fix_modify <AtC fixID> fields <add|delete> <list_of_fields>
diff --git a/doc/src/atc_hardy_gradients.rst b/doc/src/atc_hardy_gradients.rst
index 2e7649d73c..52d05eac7c 100644
--- a/doc/src/atc_hardy_gradients.rst
+++ b/doc/src/atc_hardy_gradients.rst
@@ -6,7 +6,7 @@ fix_modify AtC gradients command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> gradients <add|delete> <list_of_fields>
 
diff --git a/doc/src/atc_hardy_kernel.rst b/doc/src/atc_hardy_kernel.rst
index 74316ec8b2..b3a10e8e99 100644
--- a/doc/src/atc_hardy_kernel.rst
+++ b/doc/src/atc_hardy_kernel.rst
@@ -6,7 +6,7 @@ fix_modify AtC kernel command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> kernel <type> <parameters>
 
diff --git a/doc/src/atc_hardy_on_the_fly.rst b/doc/src/atc_hardy_on_the_fly.rst
index fe7c688387..4635d72d13 100644
--- a/doc/src/atc_hardy_on_the_fly.rst
+++ b/doc/src/atc_hardy_on_the_fly.rst
@@ -6,7 +6,7 @@ fix_modify AtC on_the_fly command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> on_the_fly <bond|kernel> <on|off>
 
diff --git a/doc/src/atc_hardy_rates.rst b/doc/src/atc_hardy_rates.rst
index 56166087d7..0c23e211ba 100644
--- a/doc/src/atc_hardy_rates.rst
+++ b/doc/src/atc_hardy_rates.rst
@@ -6,7 +6,7 @@ fix_modify AtC rates command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> rates <add|delete> <list_of_fields>
 
diff --git a/doc/src/atc_initial.rst b/doc/src/atc_initial.rst
index 7d62251c6c..721f0f3538 100644
--- a/doc/src/atc_initial.rst
+++ b/doc/src/atc_initial.rst
@@ -6,7 +6,7 @@ fix_modify AtC initial command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> initial <field> <nodeset> <constant|function>
 
diff --git a/doc/src/atc_internal_element_set.rst b/doc/src/atc_internal_element_set.rst
index 4a376f55a3..e50463feed 100644
--- a/doc/src/atc_internal_element_set.rst
+++ b/doc/src/atc_internal_element_set.rst
@@ -6,7 +6,7 @@ fix_modify AtC internal_element_set command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> internal_element_set <element_set_name>
 
diff --git a/doc/src/atc_internal_quadrature.rst b/doc/src/atc_internal_quadrature.rst
index b171914021..d8e241572c 100644
--- a/doc/src/atc_internal_quadrature.rst
+++ b/doc/src/atc_internal_quadrature.rst
@@ -6,7 +6,7 @@ fix_modify AtC internal_quadrature command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> internal_quadrature <on|off> [region]
 
diff --git a/doc/src/atc_kernel_bandwidth.rst b/doc/src/atc_kernel_bandwidth.rst
index 02707cfd30..f166a063e3 100644
--- a/doc/src/atc_kernel_bandwidth.rst
+++ b/doc/src/atc_kernel_bandwidth.rst
@@ -6,7 +6,7 @@ fix_modify AtC kernel_bandwidth command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> kernel_bandwidth <value>
 
diff --git a/doc/src/atc_lumped_lambda_solve.rst b/doc/src/atc_lumped_lambda_solve.rst
index e777116da5..b64ffb2d01 100644
--- a/doc/src/atc_lumped_lambda_solve.rst
+++ b/doc/src/atc_lumped_lambda_solve.rst
@@ -6,7 +6,7 @@ fix_modify AtC control lumped_lambda_solve command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> control lumped_lambda_solve <on|off>
 
diff --git a/doc/src/atc_mask_direction.rst b/doc/src/atc_mask_direction.rst
index ed5c605834..0e55cc7190 100644
--- a/doc/src/atc_mask_direction.rst
+++ b/doc/src/atc_mask_direction.rst
@@ -6,7 +6,7 @@ fix_modify AtC control mask_direction command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> control mask_direction <direction> <on|off>
 
diff --git a/doc/src/atc_mass_matrix.rst b/doc/src/atc_mass_matrix.rst
index eb586b933b..7763044ec8 100644
--- a/doc/src/atc_mass_matrix.rst
+++ b/doc/src/atc_mass_matrix.rst
@@ -6,7 +6,7 @@ fix_modify AtC mass_matrix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mass_matrix <fe|md_fe>
 
diff --git a/doc/src/atc_material.rst b/doc/src/atc_material.rst
index 471bffffb2..eef5dbdd0e 100644
--- a/doc/src/atc_material.rst
+++ b/doc/src/atc_material.rst
@@ -6,7 +6,7 @@ fix_modify AtC material command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> material <elementset_name> <material_id>
 
diff --git a/doc/src/atc_mesh_add_to_nodeset.rst b/doc/src/atc_mesh_add_to_nodeset.rst
index f9f6f575fe..0944a51099 100644
--- a/doc/src/atc_mesh_add_to_nodeset.rst
+++ b/doc/src/atc_mesh_add_to_nodeset.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh add_to_nodeset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh add_to_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>
 
diff --git a/doc/src/atc_mesh_create.rst b/doc/src/atc_mesh_create.rst
index b17bb8ac0d..289c0e5c56 100644
--- a/doc/src/atc_mesh_create.rst
+++ b/doc/src/atc_mesh_create.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh create command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh create <nx> <ny> <nz> <region-ID> <f|p> <f|p> <f|p>
 
diff --git a/doc/src/atc_mesh_create_elementset.rst b/doc/src/atc_mesh_create_elementset.rst
index 3cb406e7bc..35086b0fc9 100644
--- a/doc/src/atc_mesh_create_elementset.rst
+++ b/doc/src/atc_mesh_create_elementset.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh create_elementset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh create_elementset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>
 
diff --git a/doc/src/atc_mesh_create_faceset_box.rst b/doc/src/atc_mesh_create_faceset_box.rst
index 09b099d179..29dcfa69ad 100644
--- a/doc/src/atc_mesh_create_faceset_box.rst
+++ b/doc/src/atc_mesh_create_faceset_box.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh create_faceset box command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh create_faceset <id> box <xmin> <xmax> <ymin> <ymax> <zmin> <zmax> <in|out> [units]
 
diff --git a/doc/src/atc_mesh_create_faceset_plane.rst b/doc/src/atc_mesh_create_faceset_plane.rst
index 035e584044..e36990de40 100644
--- a/doc/src/atc_mesh_create_faceset_plane.rst
+++ b/doc/src/atc_mesh_create_faceset_plane.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh create_faceset plane command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh create_faceset <id> plane <x|y|z> <val1> <x|y|z> <lval2> <uval2> [units]
 
diff --git a/doc/src/atc_mesh_create_nodeset.rst b/doc/src/atc_mesh_create_nodeset.rst
index a2f9d74d07..943d1c7d19 100644
--- a/doc/src/atc_mesh_create_nodeset.rst
+++ b/doc/src/atc_mesh_create_nodeset.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh create_nodeset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh create_nodeset <id> <xmin> <xmax> <ymin> <ymax> <zmin> <zmax>
 
diff --git a/doc/src/atc_mesh_delete_elements.rst b/doc/src/atc_mesh_delete_elements.rst
index 9785f0adf6..2c9d83d506 100644
--- a/doc/src/atc_mesh_delete_elements.rst
+++ b/doc/src/atc_mesh_delete_elements.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh delete_elements command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh delete_elements <id>
 
diff --git a/doc/src/atc_mesh_nodeset_to_elementset.rst b/doc/src/atc_mesh_nodeset_to_elementset.rst
index d8721cc295..1838aa120f 100644
--- a/doc/src/atc_mesh_nodeset_to_elementset.rst
+++ b/doc/src/atc_mesh_nodeset_to_elementset.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh nodeset_to_elementset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh nodeset_to_elementset <nodeset_id> <elementset_id> <max/min>
 
diff --git a/doc/src/atc_mesh_output.rst b/doc/src/atc_mesh_output.rst
index 63756df98e..237b88eff6 100644
--- a/doc/src/atc_mesh_output.rst
+++ b/doc/src/atc_mesh_output.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh output command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh output <file_prefix>
 
diff --git a/doc/src/atc_mesh_quadrature.rst b/doc/src/atc_mesh_quadrature.rst
index 0c9bd4b30f..4cc94d77e2 100644
--- a/doc/src/atc_mesh_quadrature.rst
+++ b/doc/src/atc_mesh_quadrature.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh quadrature command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh quatrature <quad>
 
diff --git a/doc/src/atc_mesh_read.rst b/doc/src/atc_mesh_read.rst
index 9848e12b07..dcc999166f 100644
--- a/doc/src/atc_mesh_read.rst
+++ b/doc/src/atc_mesh_read.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh read command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh read <f|p> <f|p> <f|p>
 
diff --git a/doc/src/atc_mesh_write.rst b/doc/src/atc_mesh_write.rst
index dbb8f9c219..2636f51fc5 100644
--- a/doc/src/atc_mesh_write.rst
+++ b/doc/src/atc_mesh_write.rst
@@ -6,7 +6,7 @@ fix_modify AtC mesh write command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> mesh write <f|p> <f|p> <f|p>
 
diff --git a/doc/src/atc_output.rst b/doc/src/atc_output.rst
index 5003817daa..13df4c7d58 100644
--- a/doc/src/atc_output.rst
+++ b/doc/src/atc_output.rst
@@ -6,7 +6,7 @@ fix_modify AtC output command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> output <filename_prefix> <frequency> [text|full_text|binary|vector_components|tensor_components]
    fix_modify <AtC fixID> output index [step|time]
diff --git a/doc/src/atc_output_boundary_integral.rst b/doc/src/atc_output_boundary_integral.rst
index 71a3e03ac2..65ad6e835e 100644
--- a/doc/src/atc_output_boundary_integral.rst
+++ b/doc/src/atc_output_boundary_integral.rst
@@ -6,7 +6,7 @@ fix_modify AtC output boundary_integral command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> output boundary_integral <fieldname> faceset [name]
 
diff --git a/doc/src/atc_output_contour_integral.rst b/doc/src/atc_output_contour_integral.rst
index 24678ef6cc..fa6ab8c9d1 100644
--- a/doc/src/atc_output_contour_integral.rst
+++ b/doc/src/atc_output_contour_integral.rst
@@ -6,7 +6,7 @@ fix_modify AtC output contour_integral command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> output contour_integral <fieldname> faceset <name> [axis [x|y|z]]
 
diff --git a/doc/src/atc_output_nodeset.rst b/doc/src/atc_output_nodeset.rst
index eb12a2344e..e5d1580274 100644
--- a/doc/src/atc_output_nodeset.rst
+++ b/doc/src/atc_output_nodeset.rst
@@ -6,7 +6,7 @@ fix_modify AtC output nodeset command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> output nodeset <nodeset_name> <operation>
 
diff --git a/doc/src/atc_output_volume_integral.rst b/doc/src/atc_output_volume_integral.rst
index 464d43cbce..a740c56e8b 100644
--- a/doc/src/atc_output_volume_integral.rst
+++ b/doc/src/atc_output_volume_integral.rst
@@ -6,7 +6,7 @@ fix_modify AtC output volume_integral command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> output volume_integral <elementset_name> <field>
 
diff --git a/doc/src/atc_pair_interactions.rst b/doc/src/atc_pair_interactions.rst
index 73ada09001..d8de219d89 100644
--- a/doc/src/atc_pair_interactions.rst
+++ b/doc/src/atc_pair_interactions.rst
@@ -9,7 +9,7 @@ fix_modify AtC bond_interactions command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> pair_interactions <on|off>
    fix_modify <AtC fixID> bond_interactions <on|off>
diff --git a/doc/src/atc_poisson_solver.rst b/doc/src/atc_poisson_solver.rst
index d37f214b97..e203c3dc51 100644
--- a/doc/src/atc_poisson_solver.rst
+++ b/doc/src/atc_poisson_solver.rst
@@ -6,7 +6,7 @@ fix_modify AtC poisson_solver command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> poisson_solver mesh create <nx> <ny> <nz> <region-ID> <f|p> <f|p> <f|p>
 
diff --git a/doc/src/atc_read_restart.rst b/doc/src/atc_read_restart.rst
index 11ba4519a4..32badbd3a8 100644
--- a/doc/src/atc_read_restart.rst
+++ b/doc/src/atc_read_restart.rst
@@ -6,7 +6,7 @@ fix_modify AtC read_restart command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> read_restart <file_name>
 
diff --git a/doc/src/atc_remove_molecule.rst b/doc/src/atc_remove_molecule.rst
index a654cd5c1d..13c0856307 100644
--- a/doc/src/atc_remove_molecule.rst
+++ b/doc/src/atc_remove_molecule.rst
@@ -6,7 +6,7 @@ fix_modify AtC remove_molecule command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> remove_molecule <tag>
 
diff --git a/doc/src/atc_remove_source.rst b/doc/src/atc_remove_source.rst
index d98b7933da..253166cd3c 100644
--- a/doc/src/atc_remove_source.rst
+++ b/doc/src/atc_remove_source.rst
@@ -6,7 +6,7 @@ fix_modify AtC remove_source command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> remove_source <field> <element_set>
 
diff --git a/doc/src/atc_remove_species.rst b/doc/src/atc_remove_species.rst
index 5c4fd771ba..b7718a6874 100644
--- a/doc/src/atc_remove_species.rst
+++ b/doc/src/atc_remove_species.rst
@@ -6,7 +6,7 @@ fix_modify AtC remove_species command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> remove_species <tag>
 
diff --git a/doc/src/atc_reset_atomic_reference.rst b/doc/src/atc_reset_atomic_reference.rst
index 8f53cbfbe9..43acc9b4b2 100644
--- a/doc/src/atc_reset_atomic_reference.rst
+++ b/doc/src/atc_reset_atomic_reference.rst
@@ -6,7 +6,7 @@ fix_modify AtC reset_atomic_reference_positions command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> reset_atomic_reference_positions
 
diff --git a/doc/src/atc_reset_time.rst b/doc/src/atc_reset_time.rst
index 147a6ab910..f02c723011 100644
--- a/doc/src/atc_reset_time.rst
+++ b/doc/src/atc_reset_time.rst
@@ -6,7 +6,7 @@ fix_modify AtC reset_time command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> reset_time <value>
 
diff --git a/doc/src/atc_sample_frequency.rst b/doc/src/atc_sample_frequency.rst
index 5b0da6d9dd..e61e9fd6ed 100644
--- a/doc/src/atc_sample_frequency.rst
+++ b/doc/src/atc_sample_frequency.rst
@@ -6,7 +6,7 @@ fix_modify AtC sample_frequency command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> sample_frequency <freq>
 
diff --git a/doc/src/atc_set_reference_pe.rst b/doc/src/atc_set_reference_pe.rst
index 8053a1df98..f85e3f7ebc 100644
--- a/doc/src/atc_set_reference_pe.rst
+++ b/doc/src/atc_set_reference_pe.rst
@@ -6,7 +6,7 @@ fix_modify AtC set reference_potential_energy command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> set reference_potential_energy [<value|filename>]
 
diff --git a/doc/src/atc_source.rst b/doc/src/atc_source.rst
index 6df4b67d1c..ce712c8186 100644
--- a/doc/src/atc_source.rst
+++ b/doc/src/atc_source.rst
@@ -6,7 +6,7 @@ fix_modify AtC source command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> source <field> <element_set> <value|function>
 
diff --git a/doc/src/atc_source_integration.rst b/doc/src/atc_source_integration.rst
index b10e6c7e2a..a145a7c9f1 100644
--- a/doc/src/atc_source_integration.rst
+++ b/doc/src/atc_source_integration.rst
@@ -6,7 +6,7 @@ fix_modify AtC source_integration command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> source_integration <fe|atom>
 
diff --git a/doc/src/atc_temperature_definition.rst b/doc/src/atc_temperature_definition.rst
index b5a27467ca..0194e38314 100644
--- a/doc/src/atc_temperature_definition.rst
+++ b/doc/src/atc_temperature_definition.rst
@@ -6,7 +6,7 @@ fix_modify AtC temperature_definition command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> temperature_definition <kinetic|total>
 
diff --git a/doc/src/atc_time_filter.rst b/doc/src/atc_time_filter.rst
index 0a97c83259..76163a77b5 100644
--- a/doc/src/atc_time_filter.rst
+++ b/doc/src/atc_time_filter.rst
@@ -6,7 +6,7 @@ fix_modify AtC filter command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> filter <on|off|equilibrate>
 
diff --git a/doc/src/atc_time_integration.rst b/doc/src/atc_time_integration.rst
index cf746dde0d..3eae147a6e 100644
--- a/doc/src/atc_time_integration.rst
+++ b/doc/src/atc_time_integration.rst
@@ -6,7 +6,7 @@ fix_modify AtC time_integration command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> time_integration <descriptor>
 
diff --git a/doc/src/atc_track_displacement.rst b/doc/src/atc_track_displacement.rst
index 043f42ea9c..f5a2d1742c 100644
--- a/doc/src/atc_track_displacement.rst
+++ b/doc/src/atc_track_displacement.rst
@@ -6,7 +6,7 @@ fix_modify AtC track_displacement command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> track_displacement <on|off>
 
diff --git a/doc/src/atc_unfix.rst b/doc/src/atc_unfix.rst
index 12ee37bbde..c6ada6dcca 100644
--- a/doc/src/atc_unfix.rst
+++ b/doc/src/atc_unfix.rst
@@ -6,7 +6,7 @@ fix_modify AtC unfix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> unfix <field> <nodeset>
 
diff --git a/doc/src/atc_unfix_flux.rst b/doc/src/atc_unfix_flux.rst
index da9d1b4aba..73ef5b17af 100644
--- a/doc/src/atc_unfix_flux.rst
+++ b/doc/src/atc_unfix_flux.rst
@@ -6,7 +6,7 @@ fix_modify AtC unfix_flux command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> unfix_flux <field> <face_set> <value|function>
 
diff --git a/doc/src/atc_write_atom_weights.rst b/doc/src/atc_write_atom_weights.rst
index ecb69b5deb..40af619356 100644
--- a/doc/src/atc_write_atom_weights.rst
+++ b/doc/src/atc_write_atom_weights.rst
@@ -6,7 +6,7 @@ fix_modify AtC write_atom_weights command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> write_atom_weights <filename> <frequency>
 
diff --git a/doc/src/atc_write_restart.rst b/doc/src/atc_write_restart.rst
index e4f19dea10..75945e1715 100644
--- a/doc/src/atc_write_restart.rst
+++ b/doc/src/atc_write_restart.rst
@@ -6,7 +6,7 @@ fix_modify AtC write_restart command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix_modify <AtC fixID> write_restart <file_name>
 
diff --git a/doc/src/compute_property_grid.rst b/doc/src/compute_property_grid.rst
index e65e822516..44389320d6 100644
--- a/doc/src/compute_property_grid.rst
+++ b/doc/src/compute_property_grid.rst
@@ -6,7 +6,7 @@ compute property/grid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/grid Nx Ny Nz input1 input2 ...
 
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index 43fee39cf2..8ec19ade66 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -6,7 +6,7 @@ compute reduce/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID reduce/chunk chunkID mode input1 input2 ...
 
diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst
index deb6a61f7c..9ec455d03b 100644
--- a/doc/src/compute_saed.rst
+++ b/doc/src/compute_saed.rst
@@ -6,7 +6,7 @@ compute saed command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID saed lambda type1 type2 ... typeN keyword value ...
 
diff --git a/doc/src/compute_slice.rst b/doc/src/compute_slice.rst
index 9b4e7df626..0da7c99573 100644
--- a/doc/src/compute_slice.rst
+++ b/doc/src/compute_slice.rst
@@ -6,7 +6,7 @@ compute slice command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID slice Nstart Nstop Nskip input1 input2 ...
 
diff --git a/doc/src/compute_smd_contact_radius.rst b/doc/src/compute_smd_contact_radius.rst
index 4911ac4e27..2ac039a3b5 100644
--- a/doc/src/compute_smd_contact_radius.rst
+++ b/doc/src/compute_smd_contact_radius.rst
@@ -6,7 +6,7 @@ compute smd/contact/radius command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/contact/radius
 
diff --git a/doc/src/compute_smd_damage.rst b/doc/src/compute_smd_damage.rst
index fe5d94fa83..72307bc184 100644
--- a/doc/src/compute_smd_damage.rst
+++ b/doc/src/compute_smd_damage.rst
@@ -6,7 +6,7 @@ compute smd/damage command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/damage
 
diff --git a/doc/src/compute_smd_hourglass_error.rst b/doc/src/compute_smd_hourglass_error.rst
index 7e0aadd6d2..533c0f03c0 100644
--- a/doc/src/compute_smd_hourglass_error.rst
+++ b/doc/src/compute_smd_hourglass_error.rst
@@ -6,7 +6,7 @@ compute smd/hourglass/error command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/hourglass/error
 
diff --git a/doc/src/compute_smd_internal_energy.rst b/doc/src/compute_smd_internal_energy.rst
index 36bd816e8f..91c671c6a1 100644
--- a/doc/src/compute_smd_internal_energy.rst
+++ b/doc/src/compute_smd_internal_energy.rst
@@ -6,7 +6,7 @@ compute smd/internal/energy command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/internal/energy
 
diff --git a/doc/src/compute_smd_plastic_strain.rst b/doc/src/compute_smd_plastic_strain.rst
index 00c6cb9a4a..b1e5719249 100644
--- a/doc/src/compute_smd_plastic_strain.rst
+++ b/doc/src/compute_smd_plastic_strain.rst
@@ -6,7 +6,7 @@ compute smd/plastic/strain command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/plastic/strain
 
diff --git a/doc/src/compute_smd_plastic_strain_rate.rst b/doc/src/compute_smd_plastic_strain_rate.rst
index 681573be9b..bf9b3b23f4 100644
--- a/doc/src/compute_smd_plastic_strain_rate.rst
+++ b/doc/src/compute_smd_plastic_strain_rate.rst
@@ -6,7 +6,7 @@ compute smd/plastic/strain/rate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/plastic/strain/rate
 
diff --git a/doc/src/compute_smd_rho.rst b/doc/src/compute_smd_rho.rst
index 605dd5b79c..8ecb09f318 100644
--- a/doc/src/compute_smd_rho.rst
+++ b/doc/src/compute_smd_rho.rst
@@ -6,7 +6,7 @@ compute smd/rho command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/rho
 
diff --git a/doc/src/compute_smd_tlsph_defgrad.rst b/doc/src/compute_smd_tlsph_defgrad.rst
index 399e54d055..aceecc1722 100644
--- a/doc/src/compute_smd_tlsph_defgrad.rst
+++ b/doc/src/compute_smd_tlsph_defgrad.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/defgrad command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/defgrad
 
diff --git a/doc/src/compute_smd_tlsph_dt.rst b/doc/src/compute_smd_tlsph_dt.rst
index 9490f7da14..1cafecdb7c 100644
--- a/doc/src/compute_smd_tlsph_dt.rst
+++ b/doc/src/compute_smd_tlsph_dt.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/dt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/dt
 
diff --git a/doc/src/compute_smd_tlsph_num_neighs.rst b/doc/src/compute_smd_tlsph_num_neighs.rst
index ef8c19d49c..8bf244a8db 100644
--- a/doc/src/compute_smd_tlsph_num_neighs.rst
+++ b/doc/src/compute_smd_tlsph_num_neighs.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/num/neighs command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/num/neighs
 
diff --git a/doc/src/compute_smd_tlsph_shape.rst b/doc/src/compute_smd_tlsph_shape.rst
index 4a5abd868b..b682e72fdd 100644
--- a/doc/src/compute_smd_tlsph_shape.rst
+++ b/doc/src/compute_smd_tlsph_shape.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/shape command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/shape
 
diff --git a/doc/src/compute_smd_tlsph_strain.rst b/doc/src/compute_smd_tlsph_strain.rst
index 053488886b..89b9bee132 100644
--- a/doc/src/compute_smd_tlsph_strain.rst
+++ b/doc/src/compute_smd_tlsph_strain.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/strain command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/strain
 
diff --git a/doc/src/compute_smd_tlsph_strain_rate.rst b/doc/src/compute_smd_tlsph_strain_rate.rst
index 2f3d561cee..83797edd49 100644
--- a/doc/src/compute_smd_tlsph_strain_rate.rst
+++ b/doc/src/compute_smd_tlsph_strain_rate.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/strain/rate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/strain/rate
 
diff --git a/doc/src/compute_smd_tlsph_stress.rst b/doc/src/compute_smd_tlsph_stress.rst
index 4f0473f30a..12539ffda7 100644
--- a/doc/src/compute_smd_tlsph_stress.rst
+++ b/doc/src/compute_smd_tlsph_stress.rst
@@ -6,7 +6,7 @@ compute smd/tlsph/stress command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/tlsph/stress
 
diff --git a/doc/src/compute_smd_triangle_vertices.rst b/doc/src/compute_smd_triangle_vertices.rst
index 309c4260e9..2e7dd0cfd0 100644
--- a/doc/src/compute_smd_triangle_vertices.rst
+++ b/doc/src/compute_smd_triangle_vertices.rst
@@ -6,7 +6,7 @@ compute smd/triangle/vertices command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/triangle/vertices
 
diff --git a/doc/src/compute_smd_vol.rst b/doc/src/compute_smd_vol.rst
index d31eb53785..94372c23ce 100644
--- a/doc/src/compute_smd_vol.rst
+++ b/doc/src/compute_smd_vol.rst
@@ -6,7 +6,7 @@ compute smd/vol command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID smd/vol
 
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index d604ca9d29..8d06868f3d 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -26,7 +26,7 @@ compute sna/grid/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
diff --git a/doc/src/compute_sph_e_atom.rst b/doc/src/compute_sph_e_atom.rst
index 5e6706fa27..d557eb7920 100644
--- a/doc/src/compute_sph_e_atom.rst
+++ b/doc/src/compute_sph_e_atom.rst
@@ -6,7 +6,7 @@ compute sph/e/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID sph/e/atom
 
diff --git a/doc/src/compute_sph_rho_atom.rst b/doc/src/compute_sph_rho_atom.rst
index 7fcec0c9da..6e8579476a 100644
--- a/doc/src/compute_sph_rho_atom.rst
+++ b/doc/src/compute_sph_rho_atom.rst
@@ -6,7 +6,7 @@ compute sph/rho/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID sph/rho/atom
 
diff --git a/doc/src/compute_sph_t_atom.rst b/doc/src/compute_sph_t_atom.rst
index 702d81027d..3383c26145 100644
--- a/doc/src/compute_sph_t_atom.rst
+++ b/doc/src/compute_sph_t_atom.rst
@@ -6,7 +6,7 @@ compute sph/t/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID sph/t/atom
 
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index dd3354faaa..25d1efff7d 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -98,7 +98,7 @@ dump_modify options for dump image/movie
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump_modify dump-ID keyword values ...
 
diff --git a/doc/src/dump_molfile.rst b/doc/src/dump_molfile.rst
index ffc0b443e0..2878bc7b73 100644
--- a/doc/src/dump_molfile.rst
+++ b/doc/src/dump_molfile.rst
@@ -6,7 +6,7 @@ dump molfile command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID molfile N file format path
 
diff --git a/doc/src/dump_netcdf.rst b/doc/src/dump_netcdf.rst
index 296b725e20..f7495e29a8 100644
--- a/doc/src/dump_netcdf.rst
+++ b/doc/src/dump_netcdf.rst
@@ -10,7 +10,7 @@ dump netcdf/mpiio command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID netcdf N file args
    dump ID group-ID netcdf/mpiio N file args
diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst
index fc21caec70..28afb990ff 100644
--- a/doc/src/fitpod_command.rst
+++ b/doc/src/fitpod_command.rst
@@ -6,7 +6,7 @@ fitpod command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fitpod Ta_param.pod Ta_data.pod
 
diff --git a/doc/src/fix_alchemy.rst b/doc/src/fix_alchemy.rst
index 4f0ad06fd4..14273d65c4 100644
--- a/doc/src/fix_alchemy.rst
+++ b/doc/src/fix_alchemy.rst
@@ -6,7 +6,7 @@ fix alchemy command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID alchemy v_name
 
diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst
index da0d1f957b..a79a6cf486 100644
--- a/doc/src/fix_ave_grid.rst
+++ b/doc/src/fix_ave_grid.rst
@@ -6,7 +6,7 @@ fix ave/grid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/grid Nevery Nrepeat Nfreq Nx Ny Nz value1 value2 ... keyword args ...
 
diff --git a/doc/src/fix_bond_swap.rst b/doc/src/fix_bond_swap.rst
index c7535c21b1..6448dd6e1c 100644
--- a/doc/src/fix_bond_swap.rst
+++ b/doc/src/fix_bond_swap.rst
@@ -6,7 +6,7 @@ fix bond/swap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID bond/swap Nevery fraction cutoff seed
 
diff --git a/doc/src/fix_box_relax.rst b/doc/src/fix_box_relax.rst
index 5efbfcab1b..9f1dade765 100644
--- a/doc/src/fix_box_relax.rst
+++ b/doc/src/fix_box_relax.rst
@@ -6,7 +6,7 @@ fix box/relax command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID box/relax keyword value ...
 
diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst
index 203d40951d..bc2651a55b 100644
--- a/doc/src/fix_charge_regulation.rst
+++ b/doc/src/fix_charge_regulation.rst
@@ -7,7 +7,7 @@ fix charge/regulation command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
     fix ID group-ID charge/regulation cation_type anion_type keyword value(s)
 
@@ -45,10 +45,10 @@ Syntax
 
 Examples
 """"""""
+
 .. code-block:: LAMMPS
 
     fix chareg all charge/regulation 1 2 acid_type 3 base_type 4 pKa 5.0 pKb 6.0 pH 7.0 pIp 3.0 pIm 3.0 nevery 200 nmc 200 seed 123 tempfixid fT
-
     fix chareg all charge/regulation 1 2 pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0
 
 Description
diff --git a/doc/src/fix_cmap.rst b/doc/src/fix_cmap.rst
index 19d8cd2d52..316ad5d038 100644
--- a/doc/src/fix_cmap.rst
+++ b/doc/src/fix_cmap.rst
@@ -6,7 +6,7 @@ fix cmap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID cmap filename
 
diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst
index 77a90cc54f..5acd79ba34 100644
--- a/doc/src/fix_colvars.rst
+++ b/doc/src/fix_colvars.rst
@@ -6,7 +6,7 @@ fix colvars command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID colvars configfile keyword values ...
 
diff --git a/doc/src/fix_controller.rst b/doc/src/fix_controller.rst
index d03d9a123c..fc8186ef29 100644
--- a/doc/src/fix_controller.rst
+++ b/doc/src/fix_controller.rst
@@ -6,7 +6,7 @@ fix controller command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID controller Nevery alpha Kp Ki Kd pvar setpoint cvar
 
diff --git a/doc/src/fix_damping_cundall.rst b/doc/src/fix_damping_cundall.rst
index 262291c0b8..5c532f08d0 100644
--- a/doc/src/fix_damping_cundall.rst
+++ b/doc/src/fix_damping_cundall.rst
@@ -6,7 +6,7 @@ fix damping/cundall command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID damping/cundall gamma_l gamma_a keyword values ...
 
diff --git a/doc/src/fix_deform.rst b/doc/src/fix_deform.rst
index 9adf5b4aa2..ee010f5645 100644
--- a/doc/src/fix_deform.rst
+++ b/doc/src/fix_deform.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *deform/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID deform N parameter args ... keyword value ...
 
diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst
index c8746bcf9c..7d2d28bfa9 100644
--- a/doc/src/fix_deposit.rst
+++ b/doc/src/fix_deposit.rst
@@ -6,7 +6,7 @@ fix deposit command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID deposit N type M seed keyword values ...
 
diff --git a/doc/src/fix_dpd_energy.rst b/doc/src/fix_dpd_energy.rst
index d6e8dd7230..ef5a5ed073 100644
--- a/doc/src/fix_dpd_energy.rst
+++ b/doc/src/fix_dpd_energy.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *dpd/energy/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID dpd/energy
 
diff --git a/doc/src/fix_dpd_source.rst b/doc/src/fix_dpd_source.rst
index 71894161f1..8ec5163854 100644
--- a/doc/src/fix_dpd_source.rst
+++ b/doc/src/fix_dpd_source.rst
@@ -10,7 +10,7 @@ fix tdpd/source command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID edpd/source keyword values ...
    fix ID group-ID tdpd/source cc_index keyword values ...
diff --git a/doc/src/fix_drag.rst b/doc/src/fix_drag.rst
index 3bfc5420de..9e29762cf5 100644
--- a/doc/src/fix_drag.rst
+++ b/doc/src/fix_drag.rst
@@ -6,7 +6,7 @@ fix drag command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID drag x y z fmag delta
 
diff --git a/doc/src/fix_drude.rst b/doc/src/fix_drude.rst
index 5300d1f490..679d6eb4bf 100644
--- a/doc/src/fix_drude.rst
+++ b/doc/src/fix_drude.rst
@@ -6,7 +6,7 @@ fix drude command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID drude flag1 flag2 ... flagN
 
diff --git a/doc/src/fix_drude_transform.rst b/doc/src/fix_drude_transform.rst
index bd63a411be..399bf2dd45 100644
--- a/doc/src/fix_drude_transform.rst
+++ b/doc/src/fix_drude_transform.rst
@@ -10,7 +10,7 @@ fix drude/transform/inverse command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style keyword value ...
 
diff --git a/doc/src/fix_dt_reset.rst b/doc/src/fix_dt_reset.rst
index 5757f0ec99..03b07776e6 100644
--- a/doc/src/fix_dt_reset.rst
+++ b/doc/src/fix_dt_reset.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *dt/reset/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ...
 
diff --git a/doc/src/fix_efield.rst b/doc/src/fix_efield.rst
index e38e1e6894..2958d89794 100644
--- a/doc/src/fix_efield.rst
+++ b/doc/src/fix_efield.rst
@@ -10,7 +10,7 @@ fix efield/tip4p command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style ex ey ez keyword value ...
 
diff --git a/doc/src/fix_ehex.rst b/doc/src/fix_ehex.rst
index 186ed7065e..d7c09ce36c 100644
--- a/doc/src/fix_ehex.rst
+++ b/doc/src/fix_ehex.rst
@@ -6,7 +6,7 @@ fix ehex command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ehex nevery F keyword value
 
diff --git a/doc/src/fix_electron_stopping.rst b/doc/src/fix_electron_stopping.rst
index fa0fc763f5..681a000321 100644
--- a/doc/src/fix_electron_stopping.rst
+++ b/doc/src/fix_electron_stopping.rst
@@ -10,7 +10,7 @@ fix electron/stopping/fit command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style args
 
diff --git a/doc/src/fix_enforce2d.rst b/doc/src/fix_enforce2d.rst
index a8061e5eaa..5dd0b79057 100644
--- a/doc/src/fix_enforce2d.rst
+++ b/doc/src/fix_enforce2d.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *enforce2d/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID enforce2d
 
diff --git a/doc/src/fix_eos_cv.rst b/doc/src/fix_eos_cv.rst
index c43b5461b1..3f5c87cd38 100644
--- a/doc/src/fix_eos_cv.rst
+++ b/doc/src/fix_eos_cv.rst
@@ -6,7 +6,7 @@ fix eos/cv command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID eos/cv cv
 
diff --git a/doc/src/fix_eos_table.rst b/doc/src/fix_eos_table.rst
index bfb8ec2c3c..533904b0e7 100644
--- a/doc/src/fix_eos_table.rst
+++ b/doc/src/fix_eos_table.rst
@@ -6,7 +6,7 @@ fix eos/table command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID eos/table style file N keyword
 
diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst
index c9f134f985..104fa79c20 100644
--- a/doc/src/fix_eos_table_rx.rst
+++ b/doc/src/fix_eos_table_rx.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *eos/table/rx/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID eos/table/rx style file1 N keyword ...
 
diff --git a/doc/src/fix_evaporate.rst b/doc/src/fix_evaporate.rst
index c8e46631a3..1df58aa5d5 100644
--- a/doc/src/fix_evaporate.rst
+++ b/doc/src/fix_evaporate.rst
@@ -6,7 +6,7 @@ fix evaporate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID evaporate N M region-ID seed
 
diff --git a/doc/src/fix_external.rst b/doc/src/fix_external.rst
index a3677a350c..44dd0929ee 100644
--- a/doc/src/fix_external.rst
+++ b/doc/src/fix_external.rst
@@ -6,7 +6,7 @@ fix external command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID external mode args
 
diff --git a/doc/src/fix_ffl.rst b/doc/src/fix_ffl.rst
index 6058b0ed3e..04e4d9be90 100644
--- a/doc/src/fix_ffl.rst
+++ b/doc/src/fix_ffl.rst
@@ -6,7 +6,7 @@ fix ffl command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID id-group ffl tau Tstart Tstop seed [flip-type]
 
diff --git a/doc/src/fix_filter_corotate.rst b/doc/src/fix_filter_corotate.rst
index c0a2216be3..7c091140df 100644
--- a/doc/src/fix_filter_corotate.rst
+++ b/doc/src/fix_filter_corotate.rst
@@ -6,7 +6,7 @@ fix filter/corotate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID filter/corotate keyword value ...
 
diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst
index 87ab283923..6100c5d635 100644
--- a/doc/src/fix_flow_gauss.rst
+++ b/doc/src/fix_flow_gauss.rst
@@ -6,7 +6,7 @@ fix flow/gauss command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID flow/gauss xflag yflag zflag keyword
 
diff --git a/doc/src/fix_freeze.rst b/doc/src/fix_freeze.rst
index ce79ce3caf..9b579633b1 100644
--- a/doc/src/fix_freeze.rst
+++ b/doc/src/fix_freeze.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *freeze/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID freeze
 
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index c0fa990d6e..13ae509684 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -6,7 +6,7 @@ fix gcmc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID gcmc N X M type seed T mu displace keyword values ...
 
diff --git a/doc/src/fix_gld.rst b/doc/src/fix_gld.rst
index d0fd6a4c9e..ba26f7a51b 100644
--- a/doc/src/fix_gld.rst
+++ b/doc/src/fix_gld.rst
@@ -6,7 +6,7 @@ fix gld command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k keyword values ...
 
diff --git a/doc/src/fix_gle.rst b/doc/src/fix_gle.rst
index 03add9d354..d28a9bbf0d 100644
--- a/doc/src/fix_gle.rst
+++ b/doc/src/fix_gle.rst
@@ -6,7 +6,7 @@ fix gle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID id-group gle Ns Tstart Tstop seed Amatrix [noneq Cmatrix] [every stride]
 
diff --git a/doc/src/fix_gravity.rst b/doc/src/fix_gravity.rst
index 6d34cc1bf3..cd7cfcc3df 100644
--- a/doc/src/fix_gravity.rst
+++ b/doc/src/fix_gravity.rst
@@ -10,7 +10,7 @@ Accelerator Variants: *gravity/omp*, *gravity/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group gravity magnitude style args
 
diff --git a/doc/src/fix_grem.rst b/doc/src/fix_grem.rst
index 3e3ec02994..9cc6e3f43e 100644
--- a/doc/src/fix_grem.rst
+++ b/doc/src/fix_grem.rst
@@ -6,7 +6,7 @@ fix grem command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID grem lambda eta H0 thermostat-ID
 
diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst
index 56e86208cd..4231c77cc5 100644
--- a/doc/src/fix_halt.rst
+++ b/doc/src/fix_halt.rst
@@ -6,7 +6,7 @@ fix halt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID halt N attribute operator avalue keyword value ...
 
diff --git a/doc/src/fix_heat.rst b/doc/src/fix_heat.rst
index 19bc3d84ca..1badf08bff 100644
--- a/doc/src/fix_heat.rst
+++ b/doc/src/fix_heat.rst
@@ -6,7 +6,7 @@ fix heat command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID heat N eflux
 
diff --git a/doc/src/fix_heat_flow.rst b/doc/src/fix_heat_flow.rst
index ee73d7d4f2..1ca99a1686 100644
--- a/doc/src/fix_heat_flow.rst
+++ b/doc/src/fix_heat_flow.rst
@@ -6,7 +6,7 @@ fix heat/flow command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID heat/flow style values ...
 
diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst
index c8643b3b86..2ac1e5e4f3 100644
--- a/doc/src/fix_hyper_global.rst
+++ b/doc/src/fix_hyper_global.rst
@@ -6,7 +6,7 @@ fix hyper/global command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID hyper/global cutbond qfactor Vmax Tequil
 
diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst
index b5350e9765..76b17cddc4 100644
--- a/doc/src/fix_hyper_local.rst
+++ b/doc/src/fix_hyper_local.rst
@@ -6,7 +6,7 @@ fix hyper/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID hyper/local cutbond qfactor Vmax Tequil Dcut alpha Btarget
 
diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst
index cb1831d174..520af505a1 100644
--- a/doc/src/fix_imd.rst
+++ b/doc/src/fix_imd.rst
@@ -6,7 +6,7 @@ fix imd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID imd trate port keyword values ...
 
diff --git a/doc/src/fix_indent.rst b/doc/src/fix_indent.rst
index c8349e9381..15790e15d0 100644
--- a/doc/src/fix_indent.rst
+++ b/doc/src/fix_indent.rst
@@ -6,7 +6,7 @@ fix indent command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID indent K keyword values ...
 
diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst
index 5e13d25971..7705f211e8 100644
--- a/doc/src/fix_ipi.rst
+++ b/doc/src/fix_ipi.rst
@@ -6,7 +6,7 @@ fix ipi command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ipi address port [unix] [reset]
 
diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst
index c09fc7b928..e04805427e 100644
--- a/doc/src/fix_langevin.rst
+++ b/doc/src/fix_langevin.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *langevin/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID langevin Tstart Tstop damp seed keyword values ...
 
diff --git a/doc/src/fix_langevin_drude.rst b/doc/src/fix_langevin_drude.rst
index 5e62e4f416..c53c29b3ac 100644
--- a/doc/src/fix_langevin_drude.rst
+++ b/doc/src/fix_langevin_drude.rst
@@ -6,7 +6,7 @@ fix langevin/drude command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values ...
 
diff --git a/doc/src/fix_langevin_eff.rst b/doc/src/fix_langevin_eff.rst
index 506b5052d5..21cdc4a789 100644
--- a/doc/src/fix_langevin_eff.rst
+++ b/doc/src/fix_langevin_eff.rst
@@ -6,7 +6,7 @@ fix langevin/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ...
 
diff --git a/doc/src/fix_langevin_spin.rst b/doc/src/fix_langevin_spin.rst
index 0ca291a732..c82751a755 100644
--- a/doc/src/fix_langevin_spin.rst
+++ b/doc/src/fix_langevin_spin.rst
@@ -6,7 +6,7 @@ fix langevin/spin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID langevin/spin T Tdamp seed
 
diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst
index 04f306156a..a461175f71 100644
--- a/doc/src/fix_lb_fluid.rst
+++ b/doc/src/fix_lb_fluid.rst
@@ -6,7 +6,7 @@ fix lb/fluid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID lb/fluid nevery viscosity density keyword values ...
 
diff --git a/doc/src/fix_lb_momentum.rst b/doc/src/fix_lb_momentum.rst
index 8b2c5e6ae2..67a8d86d5f 100644
--- a/doc/src/fix_lb_momentum.rst
+++ b/doc/src/fix_lb_momentum.rst
@@ -6,7 +6,7 @@ fix lb/momentum command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID lb/momentum nevery keyword values ...
 
diff --git a/doc/src/fix_lb_viscous.rst b/doc/src/fix_lb_viscous.rst
index 6e0ec21b7e..5557cba57f 100644
--- a/doc/src/fix_lb_viscous.rst
+++ b/doc/src/fix_lb_viscous.rst
@@ -6,7 +6,7 @@ fix lb/viscous command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID lb/viscous
 
diff --git a/doc/src/fix_lineforce.rst b/doc/src/fix_lineforce.rst
index e82f6ed556..9b1d30e832 100644
--- a/doc/src/fix_lineforce.rst
+++ b/doc/src/fix_lineforce.rst
@@ -6,7 +6,7 @@ fix lineforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID lineforce x y z
 
diff --git a/doc/src/fix_manifoldforce.rst b/doc/src/fix_manifoldforce.rst
index 2d72743707..cd5fffc881 100644
--- a/doc/src/fix_manifoldforce.rst
+++ b/doc/src/fix_manifoldforce.rst
@@ -6,7 +6,7 @@ fix manifoldforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID manifoldforce manifold manifold-args ...
 
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index 3d0b350407..0868cbbac8 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -6,7 +6,7 @@ fix mdi/qm command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID mdi/qm keyword value(s) keyword value(s) ...
 
diff --git a/doc/src/fix_mdi_qmmm.rst b/doc/src/fix_mdi_qmmm.rst
index 1afce0f7e4..a39f8ba71d 100644
--- a/doc/src/fix_mdi_qmmm.rst
+++ b/doc/src/fix_mdi_qmmm.rst
@@ -6,7 +6,7 @@ fix mdi/qmmm command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID mdi/qmmm mode keyword value(s) keyword value(s) ...
 
diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst
index 7b3609a8c7..55d54b2107 100644
--- a/doc/src/fix_meso_move.rst
+++ b/doc/src/fix_meso_move.rst
@@ -6,7 +6,7 @@ fix meso/move command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID meso/move style args keyword values ...
 
diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst
index 737536fa0d..b344b9c0e6 100644
--- a/doc/src/fix_mol_swap.rst
+++ b/doc/src/fix_mol_swap.rst
@@ -6,7 +6,7 @@ fix mol/swap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID mol/swap N X itype jtype seed T keyword value ...
 
diff --git a/doc/src/fix_momentum.rst b/doc/src/fix_momentum.rst
index dff30fffc4..727cb176a1 100644
--- a/doc/src/fix_momentum.rst
+++ b/doc/src/fix_momentum.rst
@@ -13,7 +13,7 @@ fix momentum/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID momentum N keyword values ...
 
diff --git a/doc/src/fix_move.rst b/doc/src/fix_move.rst
index ff1f8403df..3fde5f0861 100644
--- a/doc/src/fix_move.rst
+++ b/doc/src/fix_move.rst
@@ -6,7 +6,7 @@ fix move command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID move style args keyword values ...
 
diff --git a/doc/src/fix_mscg.rst b/doc/src/fix_mscg.rst
index 3255f3fbe9..91eb0fe772 100644
--- a/doc/src/fix_mscg.rst
+++ b/doc/src/fix_mscg.rst
@@ -6,7 +6,7 @@ fix mscg command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID mscg N keyword args ...
 
diff --git a/doc/src/fix_msst.rst b/doc/src/fix_msst.rst
index 9502fe21b8..6750934f61 100644
--- a/doc/src/fix_msst.rst
+++ b/doc/src/fix_msst.rst
@@ -6,7 +6,7 @@ fix msst command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID msst dir shockvel keyword value ...
 
diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst
index c2f8a50391..ff5b169f97 100644
--- a/doc/src/fix_mvv_dpd.rst
+++ b/doc/src/fix_mvv_dpd.rst
@@ -14,7 +14,7 @@ fix mvv/tdpd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID mvv/dpd lambda
 
diff --git a/doc/src/fix_neb.rst b/doc/src/fix_neb.rst
index 5f22acfb2b..ccd0f9b83d 100644
--- a/doc/src/fix_neb.rst
+++ b/doc/src/fix_neb.rst
@@ -6,7 +6,7 @@ fix neb command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID neb Kspring keyword value
 
diff --git a/doc/src/fix_neb_spin.rst b/doc/src/fix_neb_spin.rst
index 16baba44c0..d04ba367c4 100644
--- a/doc/src/fix_neb_spin.rst
+++ b/doc/src/fix_neb_spin.rst
@@ -6,7 +6,7 @@ fix neb/spin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID neb/spin Kspring
 
diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst
index 7f2ec69f9b..0cfbc8f921 100644
--- a/doc/src/fix_nh.rst
+++ b/doc/src/fix_nh.rst
@@ -30,7 +30,7 @@ Accelerator Variants: *nph/kk*, *nph/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style_name keyword value ...
 
diff --git a/doc/src/fix_nh_eff.rst b/doc/src/fix_nh_eff.rst
index 11990d365b..7f0f8ee8f1 100644
--- a/doc/src/fix_nh_eff.rst
+++ b/doc/src/fix_nh_eff.rst
@@ -14,7 +14,7 @@ fix nph/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style_name keyword value ...
 
diff --git a/doc/src/fix_nh_uef.rst b/doc/src/fix_nh_uef.rst
index 922c2d515a..a515375746 100644
--- a/doc/src/fix_nh_uef.rst
+++ b/doc/src/fix_nh_uef.rst
@@ -10,7 +10,7 @@ fix npt/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style_name erate edot_x edot_y temp Tstart Tstop Tdamp keyword value ...
 
diff --git a/doc/src/fix_nph_asphere.rst b/doc/src/fix_nph_asphere.rst
index a1028efacc..93938fdd58 100644
--- a/doc/src/fix_nph_asphere.rst
+++ b/doc/src/fix_nph_asphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *nph/asphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nph/asphere args keyword value ...
 
diff --git a/doc/src/fix_nph_body.rst b/doc/src/fix_nph_body.rst
index 1b740a5ae2..9ee0bd7669 100644
--- a/doc/src/fix_nph_body.rst
+++ b/doc/src/fix_nph_body.rst
@@ -6,7 +6,7 @@ fix nph/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nph/body args keyword value ...
 
diff --git a/doc/src/fix_nph_sphere.rst b/doc/src/fix_nph_sphere.rst
index 2ef85953e5..9d47cedc28 100644
--- a/doc/src/fix_nph_sphere.rst
+++ b/doc/src/fix_nph_sphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *nph/sphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nph/sphere args keyword value ...
 
diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst
index 1cedfa909a..ce63f5eddd 100644
--- a/doc/src/fix_nphug.rst
+++ b/doc/src/fix_nphug.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *nphug/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nphug keyword value ...
 
diff --git a/doc/src/fix_npt_asphere.rst b/doc/src/fix_npt_asphere.rst
index 64e1c45be7..0d195821ad 100644
--- a/doc/src/fix_npt_asphere.rst
+++ b/doc/src/fix_npt_asphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *npt/asphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID npt/asphere keyword value ...
 
diff --git a/doc/src/fix_npt_body.rst b/doc/src/fix_npt_body.rst
index ff98638b63..31ef1653b8 100644
--- a/doc/src/fix_npt_body.rst
+++ b/doc/src/fix_npt_body.rst
@@ -6,7 +6,7 @@ fix npt/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID npt/body keyword value ...
 
diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst
index 36b22037bf..6764f88eee 100644
--- a/doc/src/fix_npt_cauchy.rst
+++ b/doc/src/fix_npt_cauchy.rst
@@ -6,7 +6,7 @@ fix npt/cauchy command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style_name keyword value ...
 
diff --git a/doc/src/fix_npt_sphere.rst b/doc/src/fix_npt_sphere.rst
index afaa2c9d67..f881bc2dfe 100644
--- a/doc/src/fix_npt_sphere.rst
+++ b/doc/src/fix_npt_sphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *npt/sphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID npt/sphere keyword value ...
 
diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst
index b5fdfb12e6..9b3d3bf7da 100644
--- a/doc/src/fix_numdiff.rst
+++ b/doc/src/fix_numdiff.rst
@@ -6,7 +6,7 @@ fix numdiff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID numdiff Nevery delta
 
diff --git a/doc/src/fix_numdiff_virial.rst b/doc/src/fix_numdiff_virial.rst
index f909d41111..2075d1d05f 100644
--- a/doc/src/fix_numdiff_virial.rst
+++ b/doc/src/fix_numdiff_virial.rst
@@ -6,7 +6,7 @@ fix numdiff/virial command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID numdiff/virial Nevery delta
 
diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst
index c50bc4d62f..3757233bcc 100644
--- a/doc/src/fix_nve.rst
+++ b/doc/src/fix_nve.rst
@@ -12,7 +12,7 @@ Accelerator Variants: *nve/gpu*, *nve/intel*, *nve/kk*, *nve/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve
 
diff --git a/doc/src/fix_nve_asphere.rst b/doc/src/fix_nve_asphere.rst
index fbba2bc8dd..cf956bd0c4 100644
--- a/doc/src/fix_nve_asphere.rst
+++ b/doc/src/fix_nve_asphere.rst
@@ -10,7 +10,7 @@ Accelerator Variants: *nve/asphere/gpu*, *nve/asphere/intel*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/asphere
 
diff --git a/doc/src/fix_nve_asphere_noforce.rst b/doc/src/fix_nve_asphere_noforce.rst
index 7d904bef1c..9e6f35b56b 100644
--- a/doc/src/fix_nve_asphere_noforce.rst
+++ b/doc/src/fix_nve_asphere_noforce.rst
@@ -6,7 +6,7 @@ fix nve/asphere/noforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/asphere/noforce
 
diff --git a/doc/src/fix_nve_awpmd.rst b/doc/src/fix_nve_awpmd.rst
index c716a94a84..f835758e00 100644
--- a/doc/src/fix_nve_awpmd.rst
+++ b/doc/src/fix_nve_awpmd.rst
@@ -6,7 +6,7 @@ fix nve/awpmd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/awpmd
 
diff --git a/doc/src/fix_nve_body.rst b/doc/src/fix_nve_body.rst
index 45beee0659..9f562ef59e 100644
--- a/doc/src/fix_nve_body.rst
+++ b/doc/src/fix_nve_body.rst
@@ -6,7 +6,7 @@ fix nve/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/body
 
diff --git a/doc/src/fix_nve_bpm_sphere.rst b/doc/src/fix_nve_bpm_sphere.rst
index ef170605a4..fb3bd9e466 100644
--- a/doc/src/fix_nve_bpm_sphere.rst
+++ b/doc/src/fix_nve_bpm_sphere.rst
@@ -6,7 +6,7 @@ fix nve/bpm/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/bpm/sphere
 
diff --git a/doc/src/fix_nve_dot.rst b/doc/src/fix_nve_dot.rst
index 0a99e11452..0d6e0ab5c3 100644
--- a/doc/src/fix_nve_dot.rst
+++ b/doc/src/fix_nve_dot.rst
@@ -6,7 +6,7 @@ fix nve/dot command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/dot
 
diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst
index e47e8f4a2a..51efa06a02 100644
--- a/doc/src/fix_nve_dotc_langevin.rst
+++ b/doc/src/fix_nve_dotc_langevin.rst
@@ -6,7 +6,7 @@ fix nve/dotc/langevin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/dotc/langevin Tstart Tstop damp seed keyword value
 
diff --git a/doc/src/fix_nve_eff.rst b/doc/src/fix_nve_eff.rst
index 60bece43d0..1cf954a88d 100644
--- a/doc/src/fix_nve_eff.rst
+++ b/doc/src/fix_nve_eff.rst
@@ -6,7 +6,7 @@ fix nve/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/eff
 
diff --git a/doc/src/fix_nve_limit.rst b/doc/src/fix_nve_limit.rst
index 0c572c6c6a..b00a5d64ca 100644
--- a/doc/src/fix_nve_limit.rst
+++ b/doc/src/fix_nve_limit.rst
@@ -6,7 +6,7 @@ fix nve/limit command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/limit xmax
 
diff --git a/doc/src/fix_nve_line.rst b/doc/src/fix_nve_line.rst
index 5bb6fd4213..7574110041 100644
--- a/doc/src/fix_nve_line.rst
+++ b/doc/src/fix_nve_line.rst
@@ -6,7 +6,7 @@ fix nve/line command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/line
 
diff --git a/doc/src/fix_nve_manifold_rattle.rst b/doc/src/fix_nve_manifold_rattle.rst
index 63632ebac0..6adf72ac55 100644
--- a/doc/src/fix_nve_manifold_rattle.rst
+++ b/doc/src/fix_nve_manifold_rattle.rst
@@ -6,7 +6,7 @@ fix nve/manifold/rattle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/manifold/rattle tol maxit manifold manifold-args keyword value ...
 
diff --git a/doc/src/fix_nve_noforce.rst b/doc/src/fix_nve_noforce.rst
index ed13123403..9b9c30d325 100644
--- a/doc/src/fix_nve_noforce.rst
+++ b/doc/src/fix_nve_noforce.rst
@@ -6,7 +6,7 @@ fix nve/noforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve
 
diff --git a/doc/src/fix_nve_sphere.rst b/doc/src/fix_nve_sphere.rst
index df177a2eca..9340e4af22 100644
--- a/doc/src/fix_nve_sphere.rst
+++ b/doc/src/fix_nve_sphere.rst
@@ -10,7 +10,7 @@ Accelerator Variants: *nve/sphere/omp*, *nve/sphere/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/sphere
 
diff --git a/doc/src/fix_nve_spin.rst b/doc/src/fix_nve_spin.rst
index e35647aef4..6edc9da09a 100644
--- a/doc/src/fix_nve_spin.rst
+++ b/doc/src/fix_nve_spin.rst
@@ -6,7 +6,7 @@ fix nve/spin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/spin keyword values
 
diff --git a/doc/src/fix_nve_tri.rst b/doc/src/fix_nve_tri.rst
index b511d9b318..1bcecb71db 100644
--- a/doc/src/fix_nve_tri.rst
+++ b/doc/src/fix_nve_tri.rst
@@ -6,7 +6,7 @@ fix nve/tri command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nve/tri
 
diff --git a/doc/src/fix_nvk.rst b/doc/src/fix_nvk.rst
index 0d83a4b1be..d74ec1639c 100644
--- a/doc/src/fix_nvk.rst
+++ b/doc/src/fix_nvk.rst
@@ -6,7 +6,7 @@ fix nvk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvk
 
diff --git a/doc/src/fix_nvt_asphere.rst b/doc/src/fix_nvt_asphere.rst
index 7ce3aec125..b456516e3c 100644
--- a/doc/src/fix_nvt_asphere.rst
+++ b/doc/src/fix_nvt_asphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *nvt/asphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/asphere keyword value ...
 
diff --git a/doc/src/fix_nvt_body.rst b/doc/src/fix_nvt_body.rst
index 7b9e996a5b..4397159515 100644
--- a/doc/src/fix_nvt_body.rst
+++ b/doc/src/fix_nvt_body.rst
@@ -6,7 +6,7 @@ fix nvt/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/body keyword value ...
 
diff --git a/doc/src/fix_nvt_manifold_rattle.rst b/doc/src/fix_nvt_manifold_rattle.rst
index 91a5f28649..921022d743 100644
--- a/doc/src/fix_nvt_manifold_rattle.rst
+++ b/doc/src/fix_nvt_manifold_rattle.rst
@@ -6,7 +6,7 @@ fix nvt/manifold/rattle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/manifold/rattle tol maxit manifold manifold-args keyword value ...
 
diff --git a/doc/src/fix_nvt_sllod.rst b/doc/src/fix_nvt_sllod.rst
index 48d0bb5946..430ed31c14 100644
--- a/doc/src/fix_nvt_sllod.rst
+++ b/doc/src/fix_nvt_sllod.rst
@@ -11,7 +11,7 @@ Accelerator Variants: *nvt/sllod/intel*, *nvt/sllod/omp*, *nvt/sllod/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/sllod keyword value ...
 
diff --git a/doc/src/fix_nvt_sllod_eff.rst b/doc/src/fix_nvt_sllod_eff.rst
index dd4dd469ef..71a7e75b80 100644
--- a/doc/src/fix_nvt_sllod_eff.rst
+++ b/doc/src/fix_nvt_sllod_eff.rst
@@ -6,7 +6,7 @@ fix nvt/sllod/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/sllod/eff keyword value ...
 
diff --git a/doc/src/fix_nvt_sphere.rst b/doc/src/fix_nvt_sphere.rst
index f107940af9..6baa79532c 100644
--- a/doc/src/fix_nvt_sphere.rst
+++ b/doc/src/fix_nvt_sphere.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *nvt/sphere/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID nvt/sphere keyword value ...
 
diff --git a/doc/src/fix_oneway.rst b/doc/src/fix_oneway.rst
index 272797fa17..b4a55e9968 100644
--- a/doc/src/fix_oneway.rst
+++ b/doc/src/fix_oneway.rst
@@ -6,7 +6,7 @@ fix oneway command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID oneway N region-ID direction
 
diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst
index 68522209b7..7e30b7bb01 100644
--- a/doc/src/fix_orient.rst
+++ b/doc/src/fix_orient.rst
@@ -10,7 +10,7 @@ fix orient/bcc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1
    fix ID group-ID orient/bcc nstats dir alat dE cutlo cuthi file0 file1
diff --git a/doc/src/fix_pafi.rst b/doc/src/fix_pafi.rst
index c8830316a2..a57fc658fc 100644
--- a/doc/src/fix_pafi.rst
+++ b/doc/src/fix_pafi.rst
@@ -6,7 +6,7 @@ fix pafi command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID pafi compute-ID Temp Tdamp seed keyword values...
 
diff --git a/doc/src/fix_pair.rst b/doc/src/fix_pair.rst
index 07e934d1c0..ec4a5bcb3f 100644
--- a/doc/src/fix_pair.rst
+++ b/doc/src/fix_pair.rst
@@ -6,7 +6,7 @@ fix pair command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID pair N pstyle name flag ...
 
diff --git a/doc/src/fix_phonon.rst b/doc/src/fix_phonon.rst
index 527498bb21..e99d2b6891 100644
--- a/doc/src/fix_phonon.rst
+++ b/doc/src/fix_phonon.rst
@@ -6,7 +6,7 @@ fix phonon command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ...
 
diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst
index c08a4005f5..5b51b97c52 100644
--- a/doc/src/fix_pimd.rst
+++ b/doc/src/fix_pimd.rst
@@ -10,7 +10,7 @@ fix pimd/nvt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style keyword value ...
 
diff --git a/doc/src/fix_planeforce.rst b/doc/src/fix_planeforce.rst
index d0f1b8102e..f4032cf829 100644
--- a/doc/src/fix_planeforce.rst
+++ b/doc/src/fix_planeforce.rst
@@ -6,7 +6,7 @@ fix planeforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID planeforce x y z
 
diff --git a/doc/src/fix_plumed.rst b/doc/src/fix_plumed.rst
index c562ecc81d..ca56f83958 100644
--- a/doc/src/fix_plumed.rst
+++ b/doc/src/fix_plumed.rst
@@ -6,7 +6,7 @@ fix plumed command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID plumed keyword value ...
 
diff --git a/doc/src/fix_poems.rst b/doc/src/fix_poems.rst
index 7ecb4eef7d..a43e552fbb 100644
--- a/doc/src/fix_poems.rst
+++ b/doc/src/fix_poems.rst
@@ -6,7 +6,7 @@ fix poems command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID poems keyword values
 
diff --git a/doc/src/fix_polarize.rst b/doc/src/fix_polarize.rst
index f35e34bc67..93ef1e4276 100644
--- a/doc/src/fix_polarize.rst
+++ b/doc/src/fix_polarize.rst
@@ -14,7 +14,7 @@ fix polarize/functional command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style nevery tolerance
 
diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst
index 8a7000662e..eca1f70c41 100644
--- a/doc/src/fix_pour.rst
+++ b/doc/src/fix_pour.rst
@@ -6,7 +6,7 @@ fix pour command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID pour N type seed keyword values ...
 
diff --git a/doc/src/fix_press_berendsen.rst b/doc/src/fix_press_berendsen.rst
index dee93c5b8b..09ec44e673 100644
--- a/doc/src/fix_press_berendsen.rst
+++ b/doc/src/fix_press_berendsen.rst
@@ -6,7 +6,7 @@ fix press/berendsen command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID press/berendsen keyword value ...
 
diff --git a/doc/src/fix_print.rst b/doc/src/fix_print.rst
index 05abbe3c98..1ec643a635 100644
--- a/doc/src/fix_print.rst
+++ b/doc/src/fix_print.rst
@@ -6,7 +6,7 @@ fix print command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID print N string keyword value ...
 
diff --git a/doc/src/fix_propel_self.rst b/doc/src/fix_propel_self.rst
index 863d43b6f2..0b932c7316 100644
--- a/doc/src/fix_propel_self.rst
+++ b/doc/src/fix_propel_self.rst
@@ -6,7 +6,7 @@ fix propel/self command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID propel/self mode magnitude keyword values
 
diff --git a/doc/src/fix_property_atom.rst b/doc/src/fix_property_atom.rst
index d09c15d192..b177fe9a96 100644
--- a/doc/src/fix_property_atom.rst
+++ b/doc/src/fix_property_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *property/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID property/atom name1 name2 ... keyword value ...
 
diff --git a/doc/src/fix_python_invoke.rst b/doc/src/fix_python_invoke.rst
index c82fb91a27..ad55882270 100644
--- a/doc/src/fix_python_invoke.rst
+++ b/doc/src/fix_python_invoke.rst
@@ -6,7 +6,7 @@ fix python/invoke command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID python/invoke N callback function_name
 
diff --git a/doc/src/fix_python_move.rst b/doc/src/fix_python_move.rst
index b338dcbfac..63898f3aa1 100644
--- a/doc/src/fix_python_move.rst
+++ b/doc/src/fix_python_move.rst
@@ -6,7 +6,7 @@ fix python/move command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix python/move pymodule.CLASS
 
diff --git a/doc/src/fix_qbmsst.rst b/doc/src/fix_qbmsst.rst
index 5428eeb637..3234335b6b 100644
--- a/doc/src/fix_qbmsst.rst
+++ b/doc/src/fix_qbmsst.rst
@@ -6,7 +6,7 @@ fix qbmsst command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID qbmsst dir shockvel keyword value ...
 
diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst
index 73cf013fb9..bace7af0ca 100644
--- a/doc/src/fix_qeq.rst
+++ b/doc/src/fix_qeq.rst
@@ -22,7 +22,7 @@ fix qeq/fire command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style Nevery cutoff tolerance maxiter qfile keyword ...
 
diff --git a/doc/src/fix_qeq_comb.rst b/doc/src/fix_qeq_comb.rst
index 0c04a8c4a7..f93a650c17 100644
--- a/doc/src/fix_qeq_comb.rst
+++ b/doc/src/fix_qeq_comb.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *qeq/comb/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID qeq/comb Nevery precision keyword value ...
 
diff --git a/doc/src/fix_qeq_reaxff.rst b/doc/src/fix_qeq_reaxff.rst
index 00cfb6d3ce..e90842ea6a 100644
--- a/doc/src/fix_qeq_reaxff.rst
+++ b/doc/src/fix_qeq_reaxff.rst
@@ -10,7 +10,7 @@ Accelerator Variants: *qeq/reaxff/kk*, *qeq/reaxff/omp*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID qeq/reaxff Nevery cutlo cuthi tolerance params args
 
diff --git a/doc/src/fix_qmmm.rst b/doc/src/fix_qmmm.rst
index 546635520c..eabbdbba03 100644
--- a/doc/src/fix_qmmm.rst
+++ b/doc/src/fix_qmmm.rst
@@ -6,7 +6,7 @@ fix qmmm command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID qmmm
 
diff --git a/doc/src/fix_qtb.rst b/doc/src/fix_qtb.rst
index c41a58a8f4..2112a0f14b 100644
--- a/doc/src/fix_qtb.rst
+++ b/doc/src/fix_qtb.rst
@@ -6,7 +6,7 @@ fix qtb command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID qtb keyword value ...
 
diff --git a/doc/src/fix_reaxff_bonds.rst b/doc/src/fix_reaxff_bonds.rst
index 15b2eb6da9..15fd9abafa 100644
--- a/doc/src/fix_reaxff_bonds.rst
+++ b/doc/src/fix_reaxff_bonds.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *reaxff/bonds/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID reaxff/bonds Nevery filename
 
diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst
index 6a171ede5e..9bf1a82933 100644
--- a/doc/src/fix_reaxff_species.rst
+++ b/doc/src/fix_reaxff_species.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *reaxff/species/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID reaxff/species Nevery Nrepeat Nfreq filename keyword value ...
 
diff --git a/doc/src/fix_recenter.rst b/doc/src/fix_recenter.rst
index 520564677a..9991904b37 100644
--- a/doc/src/fix_recenter.rst
+++ b/doc/src/fix_recenter.rst
@@ -6,7 +6,7 @@ fix recenter command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID recenter x y z keyword value ...
 
diff --git a/doc/src/fix_rhok.rst b/doc/src/fix_rhok.rst
index 9d6114328f..7ac40e1bed 100644
--- a/doc/src/fix_rhok.rst
+++ b/doc/src/fix_rhok.rst
@@ -6,7 +6,7 @@ fix rhok command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID rhok nx ny nz K a
 
diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index b6c2c99071..89759da817 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -60,7 +60,7 @@ fix rigid/nph/small command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style bodystyle args keyword values ...
 
diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst
index 1c70092092..c8c994fd26 100644
--- a/doc/src/fix_rigid_meso.rst
+++ b/doc/src/fix_rigid_meso.rst
@@ -6,7 +6,7 @@ fix rigid/meso command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID rigid/meso bodystyle args keyword values ...
 
diff --git a/doc/src/fix_rx.rst b/doc/src/fix_rx.rst
index 4028a4e7e1..631b227449 100644
--- a/doc/src/fix_rx.rst
+++ b/doc/src/fix_rx.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *rx/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID rx file localTemp matrix solver minSteps ...
 
diff --git a/doc/src/fix_saed_vtk.rst b/doc/src/fix_saed_vtk.rst
index cd3cad7c72..e0cf251780 100644
--- a/doc/src/fix_saed_vtk.rst
+++ b/doc/src/fix_saed_vtk.rst
@@ -6,7 +6,7 @@ fix saed/vtk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID saed/vtk Nevery Nrepeat Nfreak c_ID attribute args ... keyword args ...
 
diff --git a/doc/src/fix_setforce.rst b/doc/src/fix_setforce.rst
index e115c52991..e194ad4c11 100644
--- a/doc/src/fix_setforce.rst
+++ b/doc/src/fix_setforce.rst
@@ -13,7 +13,7 @@ fix setforce/spin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID setforce fx fy fz keyword value ...
 
diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst
index fd6f8beab4..63cfaf22da 100644
--- a/doc/src/fix_sgcmc.rst
+++ b/doc/src/fix_sgcmc.rst
@@ -6,7 +6,7 @@ fix sgcmc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID sgcmc every_nsteps swap_fraction temperature deltamu ...
 
diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 2483b9431a..73caa9c668 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -13,7 +13,7 @@ fix rattle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style tol iter N constraint values ... keyword value ...
 
diff --git a/doc/src/fix_shardlow.rst b/doc/src/fix_shardlow.rst
index 468985be1b..bc2684af53 100644
--- a/doc/src/fix_shardlow.rst
+++ b/doc/src/fix_shardlow.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *shardlow/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID shardlow
 
diff --git a/doc/src/fix_smd.rst b/doc/src/fix_smd.rst
index 4c682e66c0..14892227fd 100644
--- a/doc/src/fix_smd.rst
+++ b/doc/src/fix_smd.rst
@@ -6,7 +6,7 @@ fix smd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID smd type values keyword values
 
diff --git a/doc/src/fix_smd_setvel.rst b/doc/src/fix_smd_setvel.rst
index 9dcc3c636c..31b92491ab 100644
--- a/doc/src/fix_smd_setvel.rst
+++ b/doc/src/fix_smd_setvel.rst
@@ -6,7 +6,7 @@ fix smd/setvel command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID smd/setvel vx vy vz keyword value ...
 
diff --git a/doc/src/fix_sph.rst b/doc/src/fix_sph.rst
index 1133142f05..4932485b03 100644
--- a/doc/src/fix_sph.rst
+++ b/doc/src/fix_sph.rst
@@ -6,7 +6,7 @@ fix sph command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID sph
 
diff --git a/doc/src/fix_sph_stationary.rst b/doc/src/fix_sph_stationary.rst
index 4496a10eca..07bedad4c3 100644
--- a/doc/src/fix_sph_stationary.rst
+++ b/doc/src/fix_sph_stationary.rst
@@ -6,7 +6,7 @@ fix sph/stationary command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID sph/stationary
 
diff --git a/doc/src/fix_spring.rst b/doc/src/fix_spring.rst
index 007f2cd278..b85fe26813 100644
--- a/doc/src/fix_spring.rst
+++ b/doc/src/fix_spring.rst
@@ -6,7 +6,7 @@ fix spring command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID spring keyword values
 
diff --git a/doc/src/fix_spring_chunk.rst b/doc/src/fix_spring_chunk.rst
index 3d3069c53e..63a225e878 100644
--- a/doc/src/fix_spring_chunk.rst
+++ b/doc/src/fix_spring_chunk.rst
@@ -6,7 +6,7 @@ fix spring/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID spring/chunk K chunkID comID
 
diff --git a/doc/src/fix_spring_rg.rst b/doc/src/fix_spring_rg.rst
index aba35c8134..e615771d2a 100644
--- a/doc/src/fix_spring_rg.rst
+++ b/doc/src/fix_spring_rg.rst
@@ -6,7 +6,7 @@ fix spring/rg command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID spring/rg K RG0
 
diff --git a/doc/src/fix_spring_self.rst b/doc/src/fix_spring_self.rst
index 6cf0a9e0e7..3383f27ebb 100644
--- a/doc/src/fix_spring_self.rst
+++ b/doc/src/fix_spring_self.rst
@@ -6,7 +6,7 @@ fix spring/self command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID spring/self K dir
 
diff --git a/doc/src/fix_srd.rst b/doc/src/fix_srd.rst
index 04eaeed251..1fc574a7ad 100644
--- a/doc/src/fix_srd.rst
+++ b/doc/src/fix_srd.rst
@@ -6,7 +6,7 @@ fix srd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID srd N groupbig-ID Tsrd hgrid seed keyword value ...
 
diff --git a/doc/src/fix_store_force.rst b/doc/src/fix_store_force.rst
index f6bed4d4af..487d4f0352 100644
--- a/doc/src/fix_store_force.rst
+++ b/doc/src/fix_store_force.rst
@@ -6,7 +6,7 @@ fix store/force command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID store/force
 
diff --git a/doc/src/fix_store_state.rst b/doc/src/fix_store_state.rst
index b47b6900aa..4a0bef2f74 100644
--- a/doc/src/fix_store_state.rst
+++ b/doc/src/fix_store_state.rst
@@ -6,7 +6,7 @@ fix store/state command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID store/state N input1 input2 ... keyword value ...
 
diff --git a/doc/src/fix_temp_berendsen.rst b/doc/src/fix_temp_berendsen.rst
index 473c30aced..67e496e6c5 100644
--- a/doc/src/fix_temp_berendsen.rst
+++ b/doc/src/fix_temp_berendsen.rst
@@ -6,7 +6,7 @@ fix temp/berendsen command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID temp/berendsen Tstart Tstop Tdamp
 
diff --git a/doc/src/fix_temp_csvr.rst b/doc/src/fix_temp_csvr.rst
index 5fc6e8eae7..781ce97d96 100644
--- a/doc/src/fix_temp_csvr.rst
+++ b/doc/src/fix_temp_csvr.rst
@@ -10,7 +10,7 @@ fix temp/csld command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID temp/csvr Tstart Tstop Tdamp seed
    fix ID group-ID temp/csld Tstart Tstop Tdamp seed
diff --git a/doc/src/fix_temp_rescale.rst b/doc/src/fix_temp_rescale.rst
index 41ad8709cc..bfdcaa90f8 100644
--- a/doc/src/fix_temp_rescale.rst
+++ b/doc/src/fix_temp_rescale.rst
@@ -6,7 +6,7 @@ fix temp/rescale command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID temp/rescale N Tstart Tstop window fraction
 
diff --git a/doc/src/fix_temp_rescale_eff.rst b/doc/src/fix_temp_rescale_eff.rst
index ea3996e9b6..b92feccfed 100644
--- a/doc/src/fix_temp_rescale_eff.rst
+++ b/doc/src/fix_temp_rescale_eff.rst
@@ -6,7 +6,7 @@ fix temp/rescale/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction
 
diff --git a/doc/src/fix_tfmc.rst b/doc/src/fix_tfmc.rst
index 7eb4d24935..f3379c1e2f 100644
--- a/doc/src/fix_tfmc.rst
+++ b/doc/src/fix_tfmc.rst
@@ -6,7 +6,7 @@ fix tfmc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID tfmc Delta Temp seed keyword value
 
diff --git a/doc/src/fix_tgnh_drude.rst b/doc/src/fix_tgnh_drude.rst
index d1f5cf19a4..0a67af291f 100644
--- a/doc/src/fix_tgnh_drude.rst
+++ b/doc/src/fix_tgnh_drude.rst
@@ -11,7 +11,7 @@ fix tgnpt/drude command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style_name keyword values ...
 
diff --git a/doc/src/fix_thermal_conductivity.rst b/doc/src/fix_thermal_conductivity.rst
index 0652810267..041fde8be5 100644
--- a/doc/src/fix_thermal_conductivity.rst
+++ b/doc/src/fix_thermal_conductivity.rst
@@ -6,7 +6,7 @@ fix thermal/conductivity command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID thermal/conductivity N edim Nbin keyword value ...
 
diff --git a/doc/src/fix_ti_spring.rst b/doc/src/fix_ti_spring.rst
index d519f36157..6273164d52 100644
--- a/doc/src/fix_ti_spring.rst
+++ b/doc/src/fix_ti_spring.rst
@@ -6,7 +6,7 @@ fix ti/spring command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ti/spring k t_s t_eq keyword value ...
 
diff --git a/doc/src/fix_tmd.rst b/doc/src/fix_tmd.rst
index ccebb35823..3ee7f2a5c8 100644
--- a/doc/src/fix_tmd.rst
+++ b/doc/src/fix_tmd.rst
@@ -6,7 +6,7 @@ fix tmd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID tmd rho_final file1 N file2
 
diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst
index 413c5f5c3c..ccf7f16554 100644
--- a/doc/src/fix_ttm.rst
+++ b/doc/src/fix_ttm.rst
@@ -14,7 +14,7 @@ fix ttm/mod command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz keyword value ...
    fix ID group-ID ttm/mod seed init_file Nx Ny Nz keyword value ...
diff --git a/doc/src/fix_tune_kspace.rst b/doc/src/fix_tune_kspace.rst
index 6a3cba16e4..17e0710be8 100644
--- a/doc/src/fix_tune_kspace.rst
+++ b/doc/src/fix_tune_kspace.rst
@@ -6,7 +6,7 @@ fix tune/kspace command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID tune/kspace N
 
diff --git a/doc/src/fix_vector.rst b/doc/src/fix_vector.rst
index f4eee41269..95ec350e12 100644
--- a/doc/src/fix_vector.rst
+++ b/doc/src/fix_vector.rst
@@ -6,7 +6,7 @@ fix vector command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID vector Nevery value1 value2 ...
 
diff --git a/doc/src/fix_viscosity.rst b/doc/src/fix_viscosity.rst
index c99196e09b..187d723d68 100644
--- a/doc/src/fix_viscosity.rst
+++ b/doc/src/fix_viscosity.rst
@@ -6,7 +6,7 @@ fix viscosity command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID viscosity N vdim pdim Nbin keyword value ...
 
diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst
index d5fd794020..68d2568529 100644
--- a/doc/src/fix_viscous.rst
+++ b/doc/src/fix_viscous.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *viscous/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID viscous gamma keyword values ...
 
diff --git a/doc/src/fix_viscous_sphere.rst b/doc/src/fix_viscous_sphere.rst
index 13463c8c11..678cb9904f 100644
--- a/doc/src/fix_viscous_sphere.rst
+++ b/doc/src/fix_viscous_sphere.rst
@@ -6,7 +6,7 @@ fix viscous/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID viscous/sphere gamma keyword values ...
 
diff --git a/doc/src/fix_wall.rst b/doc/src/fix_wall.rst
index 42cd94978d..eb8219e157 100644
--- a/doc/src/fix_wall.rst
+++ b/doc/src/fix_wall.rst
@@ -37,7 +37,7 @@ fix wall/table command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style [tabstyle] [N] face args ... keyword value ...
 
diff --git a/doc/src/fix_wall_body_polygon.rst b/doc/src/fix_wall_body_polygon.rst
index ac0a58f55c..504ded6aaf 100644
--- a/doc/src/fix_wall_body_polygon.rst
+++ b/doc/src/fix_wall_body_polygon.rst
@@ -6,7 +6,7 @@ fix wall/body/polygon command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/body/polygon k_n c_n c_t wallstyle args keyword values ...
 
diff --git a/doc/src/fix_wall_body_polyhedron.rst b/doc/src/fix_wall_body_polyhedron.rst
index 9930c10f74..86bd35ae02 100644
--- a/doc/src/fix_wall_body_polyhedron.rst
+++ b/doc/src/fix_wall_body_polyhedron.rst
@@ -6,7 +6,7 @@ fix wall/body/polyhedron command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/body/polyhedron k_n c_n c_t wallstyle args keyword values ...
 
diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst
index 9c7f82e015..7bcfc830e2 100644
--- a/doc/src/fix_wall_ees.rst
+++ b/doc/src/fix_wall_ees.rst
@@ -10,7 +10,7 @@ fix wall/region/ees command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style args
 
diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst
index 27d19d60b5..f6465d1159 100644
--- a/doc/src/fix_wall_gran.rst
+++ b/doc/src/fix_wall_gran.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *wall/gran/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/gran fstyle fstyle_params wallstyle args keyword values ...
 
diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst
index 94edebbcf1..0a4343493b 100644
--- a/doc/src/fix_wall_gran_region.rst
+++ b/doc/src/fix_wall_gran_region.rst
@@ -6,7 +6,7 @@ fix wall/gran/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/gran/region fstyle fstyle_params wallstyle regionID keyword values ...
 
diff --git a/doc/src/fix_wall_piston.rst b/doc/src/fix_wall_piston.rst
index 1237d1ac7c..d60d8cb731 100644
--- a/doc/src/fix_wall_piston.rst
+++ b/doc/src/fix_wall_piston.rst
@@ -6,7 +6,7 @@ fix wall/piston command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/piston face ... keyword value ...
 
diff --git a/doc/src/fix_wall_reflect.rst b/doc/src/fix_wall_reflect.rst
index 8bb895280c..c2f4c3a6ab 100644
--- a/doc/src/fix_wall_reflect.rst
+++ b/doc/src/fix_wall_reflect.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *wall/reflect/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/reflect face arg ... keyword value ...
 
diff --git a/doc/src/fix_wall_reflect_stochastic.rst b/doc/src/fix_wall_reflect_stochastic.rst
index 64e3d759c1..5a93950a5d 100644
--- a/doc/src/fix_wall_reflect_stochastic.rst
+++ b/doc/src/fix_wall_reflect_stochastic.rst
@@ -6,7 +6,7 @@ fix wall/reflect/stochastic command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/reflect/stochastic rstyle seed face args ... keyword value ...
 
diff --git a/doc/src/fix_wall_region.rst b/doc/src/fix_wall_region.rst
index adfd8402c6..466319c12e 100644
--- a/doc/src/fix_wall_region.rst
+++ b/doc/src/fix_wall_region.rst
@@ -6,7 +6,7 @@ fix wall/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/region region-ID style args ... cutoff
 
diff --git a/doc/src/fix_wall_srd.rst b/doc/src/fix_wall_srd.rst
index a8cbdd1619..dfb6560ffd 100644
--- a/doc/src/fix_wall_srd.rst
+++ b/doc/src/fix_wall_srd.rst
@@ -6,7 +6,7 @@ fix wall/srd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID wall/srd face arg ... keyword value ...
 
diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst
index 5be93100b3..ff66095db5 100644
--- a/doc/src/fix_widom.rst
+++ b/doc/src/fix_widom.rst
@@ -6,7 +6,7 @@ fix widom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID widom N M type seed T keyword values ...
 
diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst
index e465c4629f..122341f7f6 100644
--- a/doc/src/group2ndx.rst
+++ b/doc/src/group2ndx.rst
@@ -10,7 +10,7 @@ ndx2group command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    group2ndx file group-ID ...
    ndx2group file group-ID ...
diff --git a/doc/src/hyper.rst b/doc/src/hyper.rst
index 9266a95523..c707c6b3fc 100644
--- a/doc/src/hyper.rst
+++ b/doc/src/hyper.rst
@@ -6,7 +6,7 @@ hyper command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    hyper N Nevent fix-ID compute-ID keyword values ...
 
diff --git a/doc/src/include.rst b/doc/src/include.rst
index 6d146061db..5e19f4a377 100644
--- a/doc/src/include.rst
+++ b/doc/src/include.rst
@@ -6,7 +6,7 @@ include command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    include file
 
diff --git a/doc/src/info.rst b/doc/src/info.rst
index 853e5020fc..958542e3c8 100644
--- a/doc/src/info.rst
+++ b/doc/src/info.rst
@@ -6,7 +6,7 @@ info command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    info args
 
diff --git a/doc/src/jump.rst b/doc/src/jump.rst
index e8047222ef..bf56934d8f 100644
--- a/doc/src/jump.rst
+++ b/doc/src/jump.rst
@@ -6,7 +6,7 @@ jump command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    jump file label
 
diff --git a/doc/src/label.rst b/doc/src/label.rst
index 430587135f..bf232431d7 100644
--- a/doc/src/label.rst
+++ b/doc/src/label.rst
@@ -6,7 +6,7 @@ label command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    label ID
 
diff --git a/doc/src/lattice.rst b/doc/src/lattice.rst
index d4d69c7af0..7dc9c579e5 100644
--- a/doc/src/lattice.rst
+++ b/doc/src/lattice.rst
@@ -6,7 +6,7 @@ lattice command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    lattice style scale keyword values ...
 
diff --git a/doc/src/log.rst b/doc/src/log.rst
index 5d4036dc06..46784f6ea6 100644
--- a/doc/src/log.rst
+++ b/doc/src/log.rst
@@ -6,7 +6,7 @@ log command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    log file keyword
 
diff --git a/doc/src/mass.rst b/doc/src/mass.rst
index f359ccf3a5..88bd14950c 100644
--- a/doc/src/mass.rst
+++ b/doc/src/mass.rst
@@ -6,7 +6,7 @@ mass command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    mass I value
 
diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst
index 2f43308610..b89ae6d398 100644
--- a/doc/src/min_style.rst
+++ b/doc/src/min_style.rst
@@ -27,7 +27,7 @@ min_style fire command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    min_style style
 
diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst
index 6221d33aad..c71c8e3632 100644
--- a/doc/src/minimize.rst
+++ b/doc/src/minimize.rst
@@ -9,7 +9,7 @@ minimize/kk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    minimize etol ftol maxiter maxeval
 
diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst
index b42bece327..480e175e7b 100644
--- a/doc/src/molecule.rst
+++ b/doc/src/molecule.rst
@@ -6,7 +6,7 @@ molecule command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    molecule ID file1 keyword values ... file2 keyword values ... fileN ...
 
diff --git a/doc/src/neb.rst b/doc/src/neb.rst
index a959eee01b..0bc5de010b 100644
--- a/doc/src/neb.rst
+++ b/doc/src/neb.rst
@@ -6,7 +6,7 @@ neb command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    neb etol ftol N1 N2 Nevery file-style arg keyword values
 
diff --git a/doc/src/neb_spin.rst b/doc/src/neb_spin.rst
index 9f714096dc..1d42ff884c 100644
--- a/doc/src/neb_spin.rst
+++ b/doc/src/neb_spin.rst
@@ -6,7 +6,7 @@ neb/spin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    neb/spin etol ttol N1 N2 Nevery file-style arg keyword
 
diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst
index 9dcdd1daf2..12d6d91fde 100644
--- a/doc/src/neighbor.rst
+++ b/doc/src/neighbor.rst
@@ -6,7 +6,7 @@ neighbor command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    neighbor skin style
 
diff --git a/doc/src/newton.rst b/doc/src/newton.rst
index c1a015c3e6..f77c8c54c4 100644
--- a/doc/src/newton.rst
+++ b/doc/src/newton.rst
@@ -6,7 +6,7 @@ newton command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    newton flag
    newton flag1 flag2
diff --git a/doc/src/next.rst b/doc/src/next.rst
index 46d39660eb..d86c15c5fb 100644
--- a/doc/src/next.rst
+++ b/doc/src/next.rst
@@ -6,7 +6,7 @@ next command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    next variables
 
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 0f28598029..63a7f095ad 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -6,7 +6,7 @@ package command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    package style args
 
diff --git a/doc/src/partition.rst b/doc/src/partition.rst
index f05c3fa446..6b1866d8d8 100644
--- a/doc/src/partition.rst
+++ b/doc/src/partition.rst
@@ -6,7 +6,7 @@ partition command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    partition style N command ...
 
diff --git a/doc/src/plugin.rst b/doc/src/plugin.rst
index 41e2621fef..f8f668789d 100644
--- a/doc/src/plugin.rst
+++ b/doc/src/plugin.rst
@@ -6,7 +6,7 @@ plugin command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    plugin command args
 
diff --git a/doc/src/prd.rst b/doc/src/prd.rst
index 7c6af3abb5..fd20fa4a3b 100644
--- a/doc/src/prd.rst
+++ b/doc/src/prd.rst
@@ -6,7 +6,7 @@ prd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ...
 
diff --git a/doc/src/print.rst b/doc/src/print.rst
index a221ed04b6..f5ba16d8b5 100644
--- a/doc/src/print.rst
+++ b/doc/src/print.rst
@@ -6,7 +6,7 @@ print command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    print string keyword value
 
diff --git a/doc/src/processors.rst b/doc/src/processors.rst
index 676f339725..921bbcc667 100644
--- a/doc/src/processors.rst
+++ b/doc/src/processors.rst
@@ -6,7 +6,7 @@ processors command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    processors Px Py Pz keyword args ...
 
diff --git a/doc/src/python.rst b/doc/src/python.rst
index b05de7094d..99f32e7c80 100644
--- a/doc/src/python.rst
+++ b/doc/src/python.rst
@@ -6,7 +6,7 @@ python command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    python mode keyword args ...
 
diff --git a/doc/src/quit.rst b/doc/src/quit.rst
index ba6b4037be..2355fb238b 100644
--- a/doc/src/quit.rst
+++ b/doc/src/quit.rst
@@ -6,7 +6,7 @@ quit command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    quit status
 
diff --git a/doc/src/region.rst b/doc/src/region.rst
index 4589e6deb1..36c7c799dc 100644
--- a/doc/src/region.rst
+++ b/doc/src/region.rst
@@ -6,7 +6,7 @@ region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    region ID style args keyword arg ...
 
diff --git a/doc/src/replicate.rst b/doc/src/replicate.rst
index ed4e844c35..6bfbeab891 100644
--- a/doc/src/replicate.rst
+++ b/doc/src/replicate.rst
@@ -6,7 +6,7 @@ replicate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    replicate nx ny nz *keyword*
 
diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst
index cfed2e2872..1c1b4fb570 100644
--- a/doc/src/rerun.rst
+++ b/doc/src/rerun.rst
@@ -6,7 +6,7 @@ rerun command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    rerun file1 file2 ... keyword args ...
 
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 5de2d3d75c..10394de80e 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -6,7 +6,7 @@ restart command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    restart 0
    restart N root keyword value ...
diff --git a/doc/src/run.rst b/doc/src/run.rst
index 8bcf469052..c3dd171f6b 100644
--- a/doc/src/run.rst
+++ b/doc/src/run.rst
@@ -6,7 +6,7 @@ run command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    run N keyword values ...
 
diff --git a/doc/src/set.rst b/doc/src/set.rst
index 2ba1057ef5..8a6510f88f 100644
--- a/doc/src/set.rst
+++ b/doc/src/set.rst
@@ -6,7 +6,7 @@ set command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    set style ID keyword values ...
 
diff --git a/doc/src/shell.rst b/doc/src/shell.rst
index fb9baffe08..378ebdc479 100644
--- a/doc/src/shell.rst
+++ b/doc/src/shell.rst
@@ -6,7 +6,7 @@ shell command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    shell command args
 
diff --git a/doc/src/suffix.rst b/doc/src/suffix.rst
index 4789229800..6c723657a5 100644
--- a/doc/src/suffix.rst
+++ b/doc/src/suffix.rst
@@ -6,7 +6,7 @@ suffix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    suffix style args
 
diff --git a/doc/src/tad.rst b/doc/src/tad.rst
index cc6d52d415..b35bc3dfbb 100644
--- a/doc/src/tad.rst
+++ b/doc/src/tad.rst
@@ -6,7 +6,7 @@ tad command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    tad N t_event T_lo T_hi delta tmax compute-ID keyword value ...
 
diff --git a/doc/src/temper.rst b/doc/src/temper.rst
index 363e0102fc..d8bbcb959b 100644
--- a/doc/src/temper.rst
+++ b/doc/src/temper.rst
@@ -6,7 +6,7 @@ temper command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    temper N M temp fix-ID seed1 seed2 index
 
diff --git a/doc/src/temper_grem.rst b/doc/src/temper_grem.rst
index 312df21254..0963ea98c1 100644
--- a/doc/src/temper_grem.rst
+++ b/doc/src/temper_grem.rst
@@ -6,7 +6,7 @@ temper/grem command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    temper/grem N M lambda fix-ID thermostat-ID seed1 seed2 index
 
diff --git a/doc/src/temper_npt.rst b/doc/src/temper_npt.rst
index a8f5999dbe..0659ba2c03 100644
--- a/doc/src/temper_npt.rst
+++ b/doc/src/temper_npt.rst
@@ -6,7 +6,7 @@ temper/npt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    temper/npt  N M temp fix-ID seed1 seed2 pressure index
 
diff --git a/doc/src/thermo.rst b/doc/src/thermo.rst
index 5621b554c8..f918810cc2 100644
--- a/doc/src/thermo.rst
+++ b/doc/src/thermo.rst
@@ -6,7 +6,7 @@ thermo command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    thermo N
 
diff --git a/doc/src/timer.rst b/doc/src/timer.rst
index a604cc2212..13d5a92473 100644
--- a/doc/src/timer.rst
+++ b/doc/src/timer.rst
@@ -6,7 +6,7 @@ timer command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    timer args
 
diff --git a/doc/src/timestep.rst b/doc/src/timestep.rst
index 3142509611..037b3f8642 100644
--- a/doc/src/timestep.rst
+++ b/doc/src/timestep.rst
@@ -6,7 +6,7 @@ timestep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    timestep dt
 
diff --git a/doc/src/uncompute.rst b/doc/src/uncompute.rst
index 24b7c028d5..e65cbb2038 100644
--- a/doc/src/uncompute.rst
+++ b/doc/src/uncompute.rst
@@ -6,7 +6,7 @@ uncompute command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    uncompute compute-ID
 
diff --git a/doc/src/undump.rst b/doc/src/undump.rst
index 9320338854..89874457b0 100644
--- a/doc/src/undump.rst
+++ b/doc/src/undump.rst
@@ -6,7 +6,7 @@ undump command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    undump dump-ID
 
diff --git a/doc/src/unfix.rst b/doc/src/unfix.rst
index 419559a118..aeb640201d 100644
--- a/doc/src/unfix.rst
+++ b/doc/src/unfix.rst
@@ -6,7 +6,7 @@ unfix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    unfix fix-ID
 
diff --git a/doc/src/units.rst b/doc/src/units.rst
index 2554806fb5..3f0904f162 100644
--- a/doc/src/units.rst
+++ b/doc/src/units.rst
@@ -6,7 +6,7 @@ units command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    units style
 
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index a9d21bab9b..28c0d29799 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -6,7 +6,7 @@ variable command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    variable name style args ...
 
diff --git a/doc/src/velocity.rst b/doc/src/velocity.rst
index ee1d546d79..48b0526df9 100644
--- a/doc/src/velocity.rst
+++ b/doc/src/velocity.rst
@@ -6,7 +6,7 @@ velocity command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    velocity group-ID style args keyword value ...
 

From 6efa8526ba2740838659d4fbf9fcf5c521a8c004 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jul 2023 19:39:54 -0400
Subject: [PATCH 089/247] work around pygments issue

---
 doc/src/group2ndx.rst | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst
index 122341f7f6..e3d8999714 100644
--- a/doc/src/group2ndx.rst
+++ b/doc/src/group2ndx.rst
@@ -12,11 +12,11 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   group2ndx file group-ID ...
-   ndx2group file group-ID ...
+   group2ndx file group-ID args
+   ndx2group file group-ID args
 
 * file = name of index file to write out or read in
-* zero or more group IDs may be appended
+* args = zero or more group IDs may be appended
 
 Examples
 """"""""

From fe2a275531a16610e8ad38e027f0a03b23e9ae60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jul 2023 19:40:14 -0400
Subject: [PATCH 090/247] update list of known commands

---
 doc/utils/sphinx-config/LAMMPSLexer.py | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index c8826a9ed6..9a4a1e2bc6 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -2,14 +2,15 @@ from pygments.lexer import RegexLexer, words, include, default
 from pygments.token import *
 
 LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify",
-                   "atom_style", "balance", "bond_coeff", "bond_style",
-                   "bond_write", "boundary", "clear", "comm_modify",
-                   "comm_style", "compute_modify", "create_atoms",
-                   "create_bonds", "create_box", "delete_atoms",
-                   "delete_bonds", "dielectric", "dihedral_coeff",
-                   "dihedral_style", "dimension", "displace_atoms",
-                   "dump_modify", "dynamical_matrix", "echo", "elif",
-                   "else", "fix_modify", "group2ndx", "hyper", "if",
+                   "atom_style", "angle_write", "balance", "bond_coeff",
+                   "bond_style", "bond_write", "boundary", "clear",
+                   "comm_modify", "comm_style", "compute_modify",
+                   "create_atoms", "create_bonds", "create_box",
+                   "delete_atoms", "delete_bonds", "dielectric",
+                   "dihedral_coeff", "dihedral_style", "dihedral_write",
+                   "dimension", "displace_atoms", "dump_modify",
+                   "dynamical_matrix", "echo", "elif", "else", "fitpod",
+                   "fix_modify", "group2ndx", "hyper", "if",
                    "improper_coeff", "improper_style", "include",
                    "info", "jump", "kim", "kspace_modify",
                    "kspace_style", "label", "labelmap", "lattice",

From 9e049147bee35b3b861fce68701f5cefcab4cb00 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jul 2023 19:50:37 -0400
Subject: [PATCH 091/247] remove accidental commit

---
 purge-workflows.py | 22 ----------------------
 1 file changed, 22 deletions(-)
 delete mode 100644 purge-workflows.py

diff --git a/purge-workflows.py b/purge-workflows.py
deleted file mode 100644
index 73b7d22f7a..0000000000
--- a/purge-workflows.py
+++ /dev/null
@@ -1,22 +0,0 @@
-from yaml import load
-import subprocess
-try:
-    from yaml import CLoader as Loader
-except ImportError:
-    from yaml import Loader
-
-runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
-data = load(runs,Loader=Loader)
-while data['total_count'] > 3:
-    print('remaining: ', data['total_count'])
-    num=1
-    for d in data['workflow_runs']:
-        print(num, d['id'],d['name'],d['run_number'])
-        num += 1
-        if num > 4:
-            subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True)
-            #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']))
-        else:
-            print('skip')
-    runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True)
-    data = load(runs,Loader=Loader)

From 3b859094bffa575cc7488f87c3d24ad9b039133b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Jul 2023 12:26:55 -0400
Subject: [PATCH 092/247] there is no mandatory group-ID for both commands

---
 doc/src/group2ndx.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst
index e3d8999714..077f88e3e8 100644
--- a/doc/src/group2ndx.rst
+++ b/doc/src/group2ndx.rst
@@ -12,8 +12,8 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   group2ndx file group-ID args
-   ndx2group file group-ID args
+   group2ndx file args
+   ndx2group file args
 
 * file = name of index file to write out or read in
 * args = zero or more group IDs may be appended

From 751dc1cfb6922fbd1a4b3ef6d45c406670d1f9e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Jul 2023 12:28:03 -0400
Subject: [PATCH 093/247] improve pygments lexer to detect more text to
 highlight and for more consistency

---
 doc/utils/sphinx-config/LAMMPSLexer.py | 32 ++++++++++++++++++--------
 1 file changed, 23 insertions(+), 9 deletions(-)

diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 9a4a1e2bc6..48c52d6460 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -46,15 +46,24 @@ class LAMMPSLexer(RegexLexer):
     tokens = {
         'root': [
             (r'fix\s+', Keyword, 'fix'),
+            (r'fix_modify\s+', Keyword, 'modify_cmd'),
             (r'compute\s+', Keyword, 'compute'),
+            (r'compute_modify\s+', Keyword, 'modify_cmd'),
             (r'dump\s+', Keyword, 'dump'),
+            (r'dump_modify\s+', Keyword, 'modify_cmd'),
             (r'region\s+', Keyword, 'region'),
             (r'^\s*variable\s+', Keyword, 'variable_cmd'),
             (r'group\s+', Keyword, 'group'),
             (r'change_box\s+', Keyword, 'change_box'),
-            (r'uncompute\s+', Keyword, 'uncompute'),
-            (r'unfix\s+', Keyword, 'unfix'),
-            (r'undump\s+', Keyword, 'undump'),
+            (r'create_box\s+', Keyword, 'create_box'),
+            (r'delete_bonds\s+', Keyword, 'id_cmd'),
+            (r'displace_atoms\s+', Keyword, 'id_cmd'),
+            (r'dynamical_matrix\s+', Keyword, 'id_cmd'),
+            (r'group2ndx\s+', Keyword, 'ndx_cmd'),
+            (r'ndx2group\s+', Keyword, 'ndx_cmd'),
+            (r'uncompute\s+', Keyword, 'id_cmd'),
+            (r'unfix\s+', Keyword, 'id_cmd'),
+            (r'undump\s+', Keyword, 'id_cmd'),
             (r'write_dump\s+', Keyword, 'write_dump'),
             include('keywords'),
             (r'#.*?\n', Comment),
@@ -91,6 +100,10 @@ class LAMMPSLexer(RegexLexer):
             ('\(', Name.Variable, 'expression'),
             ('\)', Name.Variable, '#pop'),
         ],
+        'modify_cmd' : [
+            (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
+            default('#pop')
+        ],
         'fix' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             (r'\s+', Whitespace, 'group_id'),
@@ -122,15 +135,16 @@ class LAMMPSLexer(RegexLexer):
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],
-        'unfix' : [
+        'create_box' : [
+            (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
+            (r'\s+', Whitespace, 'group_id'),
+            default('#pop')
+        ],
+        'id_cmd' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],
-        'undump' : [
-            (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
-            default('#pop')
-        ],
-        'uncompute' : [
+        'ndx_cmd' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],

From fe95dbc82f9d0c258923501a60dde34f3ca0e922 Mon Sep 17 00:00:00 2001
From: jbcouli <jbcouli@sandia.gov>
Date: Wed, 12 Jul 2023 11:37:17 -0600
Subject: [PATCH 094/247] enforce all special_bonds weights to be 1.0 when
 overlay/pair is used

---
 doc/src/Howto_bpm.rst | 6 +++---
 src/BPM/bond_bpm.cpp  | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst
index 380c114866..0ca4e85fbb 100644
--- a/doc/src/Howto_bpm.rst
+++ b/doc/src/Howto_bpm.rst
@@ -79,9 +79,9 @@ As bonds can be broken between neighbor list builds, the
 bond styles. There are two possible settings which determine how pair
 interactions work between bonded particles.  First, one can overlay
 pair forces with bond forces such that all bonded particles also
-feel pair interactions. This can be accomplished by using the *overlay/pair*
-keyword present in all bpm bond styles and by using the following special
-bond settings
+feel pair interactions. This can be accomplished by setting the *overlay/pair*
+keyword present in all bpm bond styles to *yes* and requires using the
+following special bond settings
 
    .. code-block:: LAMMPS
 
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 023988b64d..3ebeed3f1d 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -94,10 +94,10 @@ void BondBPM::init_style()
   }
 
   if (overlay_flag) {
-    if (force->special_lj[1] != 1.0)
+    if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
+        force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
       error->all(FLERR,
-                 "With overlay/pair yes, BPM bond styles require special_bonds weight of 1.0 for "
-                 "first neighbors");
+                 "With overlay/pair yes, BPM bond styles require a value of 1.0 for all special_bonds weights");
     if (id_fix_update) {
       modify->delete_fix(id_fix_update);
       delete[] id_fix_update;

From 24de6377d34fb2685513ce459b679df9534fa119 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Jul 2023 14:43:04 -0400
Subject: [PATCH 095/247] handle more commands with arguments for more
 consistent syntax highlighting

---
 doc/utils/sphinx-config/LAMMPSLexer.py | 18 +++++++++++++++++-
 1 file changed, 17 insertions(+), 1 deletion(-)

diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 48c52d6460..d09dda5302 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -61,10 +61,18 @@ class LAMMPSLexer(RegexLexer):
             (r'dynamical_matrix\s+', Keyword, 'id_cmd'),
             (r'group2ndx\s+', Keyword, 'ndx_cmd'),
             (r'ndx2group\s+', Keyword, 'ndx_cmd'),
+            (r'jump\s+', Keyword, 'jump_cmd'),
+            (r'label\s+', Keyword, 'jump_cmd'),
+            (r'next\s+', Keyword, 'id_cmd'),
+            (r'kim\s+', Keyword, 'kim_cmd'),
             (r'uncompute\s+', Keyword, 'id_cmd'),
             (r'unfix\s+', Keyword, 'id_cmd'),
             (r'undump\s+', Keyword, 'id_cmd'),
+            (r'velocity\s+', Keyword, 'id_cmd'),
+            (r'write_coeff\s+', Keyword, 'ndx_cmd'),
+            (r'write_data\s+', Keyword, 'ndx_cmd'),
             (r'write_dump\s+', Keyword, 'write_dump'),
+            (r'write_restart\s+', Keyword, 'ndx_cmd'),
             include('keywords'),
             (r'#.*?\n', Comment),
             ('"', String, 'string'),
@@ -80,7 +88,7 @@ class LAMMPSLexer(RegexLexer):
             (r'[\~\.\w_:,@\-\/\\0-9]+', Text),
         ],
         'keywords' : [
-            (words(LAMMPS_COMMANDS, suffix=r'\b', prefix=r'^'), Keyword)
+            (words(LAMMPS_COMMANDS, suffix=r'\b', prefix=r'^\s*'), Keyword)
         ]
         ,
         'variable' : [
@@ -148,6 +156,14 @@ class LAMMPSLexer(RegexLexer):
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],
+        'jump_cmd' : [
+            (r'[\w_\-\.\[\]]+', Literal.String.Char),
+            default('#pop')
+        ],
+        'kim_cmd' : [
+            (r'[\w_\-\.\[\]]+', Literal.String.Single),
+            default('#pop')
+        ],
         'write_dump' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')

From 6907543e9df06e9868396ba41b4fa26ad474670d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Jul 2023 20:25:49 -0400
Subject: [PATCH 096/247] highlight if/then/elif/else everywhere, but revert
 for general keywords

---
 doc/utils/sphinx-config/LAMMPSLexer.py | 13 +++++++++----
 1 file changed, 9 insertions(+), 4 deletions(-)

diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index d09dda5302..a7ba5d92a8 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -9,8 +9,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify",
                    "delete_atoms", "delete_bonds", "dielectric",
                    "dihedral_coeff", "dihedral_style", "dihedral_write",
                    "dimension", "displace_atoms", "dump_modify",
-                   "dynamical_matrix", "echo", "elif", "else", "fitpod",
-                   "fix_modify", "group2ndx", "hyper", "if",
+                   "dynamical_matrix", "echo", "fitpod",
+                   "fix_modify", "group2ndx", "hyper",
                    "improper_coeff", "improper_style", "include",
                    "info", "jump", "kim", "kspace_modify",
                    "kspace_style", "label", "labelmap", "lattice",
@@ -24,7 +24,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify",
                    "read_restart", "replicate", "rerun", "reset_atoms",
                    "reset_timestep", "restart", "run", "run_style",
                    "server", "set", "shell", "special_bonds", "suffix",
-                   "tad", "temper", "temper/grem", "temper/npt", "then",
+                   "tad", "temper", "temper/grem", "temper/npt",
                    "thermo", "thermo_modify", "thermo_style",
                    "third_order", "timer", "timestep", "units",
                    "velocity", "write_coeff", "write_data",
@@ -52,7 +52,7 @@ class LAMMPSLexer(RegexLexer):
             (r'dump\s+', Keyword, 'dump'),
             (r'dump_modify\s+', Keyword, 'modify_cmd'),
             (r'region\s+', Keyword, 'region'),
-            (r'^\s*variable\s+', Keyword, 'variable_cmd'),
+            (r'variable\s+', Keyword, 'variable_cmd'),
             (r'group\s+', Keyword, 'group'),
             (r'change_box\s+', Keyword, 'change_box'),
             (r'create_box\s+', Keyword, 'create_box'),
@@ -73,6 +73,7 @@ class LAMMPSLexer(RegexLexer):
             (r'write_data\s+', Keyword, 'ndx_cmd'),
             (r'write_dump\s+', Keyword, 'write_dump'),
             (r'write_restart\s+', Keyword, 'ndx_cmd'),
+            include('conditionals'),
             include('keywords'),
             (r'#.*?\n', Comment),
             ('"', String, 'string'),
@@ -87,6 +88,10 @@ class LAMMPSLexer(RegexLexer):
             (r'[\+\-\*\^\|\/\!%&=<>]', Operator),
             (r'[\~\.\w_:,@\-\/\\0-9]+', Text),
         ],
+        'conditionals' : [
+            (words(('if','else','elif','then'), suffix=r'\b', prefix=r'\b'), Keyword)
+        ]
+        ,
         'keywords' : [
             (words(LAMMPS_COMMANDS, suffix=r'\b', prefix=r'^\s*'), Keyword)
         ]

From acb0b89833f873e77d2def92192c792b64f9a17a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 12 Jul 2023 20:48:14 -0400
Subject: [PATCH 097/247] fix typos

---
 doc/src/Howto_2d.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Howto_2d.rst b/doc/src/Howto_2d.rst
index be223c076a..ae58711063 100644
--- a/doc/src/Howto_2d.rst
+++ b/doc/src/Howto_2d.rst
@@ -13,9 +13,9 @@ box with a single z plane of atoms - e.g.
 
 .. code-block:: LAMMPS
 
-   create box 1 -10 10 -10 10 -0.25 0.25
+   create_box 1 -10 10 -10 10 -0.25 0.25
 
-If using the :doc:`read data <read_data>` command to read in a file of
+If using the :doc:`read_data <read_data>` command to read in a file of
 atom coordinates, set the "zlo zhi" values to be finite but narrow,
 similar to the create_box command settings just described.  For each
 atom in the file, assign a z coordinate so it falls inside the

From 02d189fb23d7b61f1cacb3bbf38bc5e157ad8739 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 13 Jul 2023 10:53:56 -0400
Subject: [PATCH 098/247] avoid false positive with static code analysis

---
 src/compute_count_type.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/compute_count_type.cpp b/src/compute_count_type.cpp
index 3cb2e6bc3a..3d4815f9ff 100644
--- a/src/compute_count_type.cpp
+++ b/src/compute_count_type.cpp
@@ -159,6 +159,8 @@ void ComputeCountType::compute_vector()
     nvec = count_dihedrals();
   else if (mode == IMPROPER)
     nvec = count_impropers();
+  else
+    nvec = 0;
 
   // sum across procs as bigint, then convert to double
   // correct for multiple counting if newton_bond off

From 620c60122a9e68ec036e824fc51bd50517a11fdc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jul 2023 10:08:09 -0400
Subject: [PATCH 099/247] should not use pow() for computing cube, use
 multiplication.

---
 lib/gpu/lal_amoeba.cu | 3 ++-
 lib/gpu/lal_hippo.cu  | 2 +-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/lib/gpu/lal_amoeba.cu b/lib/gpu/lal_amoeba.cu
index 82a42cff6c..799cfe6d63 100644
--- a/lib/gpu/lal_amoeba.cu
+++ b/lib/gpu/lal_amoeba.cu
@@ -992,7 +992,8 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
       numtyp damp = pdi * coeff[jtype].x; // pdamp[jtype]
       if (damp != (numtyp)0.0) {
         numtyp pgamma = MIN(pti,coeff[jtype].y); // thole[jtype]
-        damp = pgamma * ucl_powr(r/damp,(numtyp)3.0);
+        numtyp rdamp = r/damp;
+        damp = pgamma * rdamp*rdamp*rdamp;
         if (damp < (numtyp)50.0) {
           numtyp expdamp = ucl_exp(-damp);
           scale3 = (numtyp)1.0 - expdamp;
diff --git a/lib/gpu/lal_hippo.cu b/lib/gpu/lal_hippo.cu
index 0a0f4f02be..92cb55f69b 100644
--- a/lib/gpu/lal_hippo.cu
+++ b/lib/gpu/lal_hippo.cu
@@ -845,7 +845,7 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
       numtyp scale = factor_disp * damp*damp;
       scale = scale - (numtyp)1.0;
       numtyp e = -ci * ck * (expa+scale) / r6;
-      numtyp rterm = -ucl_powr(ralpha2,(numtyp)3.0) * expterm / r;
+      numtyp rterm = -ralpha2*ralpha2*ralpha2 * expterm / r;
       numtyp de = (numtyp)-6.0*e/r2 - ci*ck*rterm/r7 - (numtyp)2.0*ci*ck*factor_disp*damp*ddamp/r7;
 
       energy+= e;

From be2e437cecf47a20fcb5266277984b5a20a81bbd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jul 2023 10:08:59 -0400
Subject: [PATCH 100/247] use approximation for erfc() on OpenCL for Intel
 since the OpenCL version seems broken

---
 lib/gpu/lal_amoeba.cu | 20 ++++++++++++++++++++
 lib/gpu/lal_hippo.cu  | 20 ++++++++++++++++++++
 2 files changed, 40 insertions(+)

diff --git a/lib/gpu/lal_amoeba.cu b/lib/gpu/lal_amoeba.cu
index 799cfe6d63..e7c313301e 100644
--- a/lib/gpu/lal_amoeba.cu
+++ b/lib/gpu/lal_amoeba.cu
@@ -585,7 +585,12 @@ __kernel void k_amoeba_multipole(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[6];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
       numtyp alsq2n = (numtyp)0.0;
@@ -802,7 +807,12 @@ __kernel void k_amoeba_udirect2b(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[4], bcn[3];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp aefac = aesq2n;
       for (int m = 1; m <= 3; m++) {
@@ -976,7 +986,12 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[4];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp aefac = aesq2n;
       for (int m = 1; m <= 3; m++) {
@@ -1231,7 +1246,12 @@ __kernel void k_amoeba_polar(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[5];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
       numtyp alsq2n = (numtyp)0.0;
diff --git a/lib/gpu/lal_hippo.cu b/lib/gpu/lal_hippo.cu
index 92cb55f69b..7de7bd594f 100644
--- a/lib/gpu/lal_hippo.cu
+++ b/lib/gpu/lal_hippo.cu
@@ -1072,7 +1072,12 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[6];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
       numtyp alsq2n = (numtyp)0.0;
@@ -1319,7 +1324,12 @@ __kernel void k_hippo_udirect2b(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[4];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp aefac = aesq2n;
       for (int m = 1; m <= 3; m++) {
@@ -1477,7 +1487,12 @@ __kernel void k_hippo_umutual2b(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[4];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp aefac = aesq2n;
       for (int m = 1; m <= 3; m++) {
@@ -1702,7 +1717,12 @@ __kernel void k_hippo_polar(const __global numtyp4 *restrict x_,
       numtyp ralpha = aewald * r;
       numtyp exp2a = ucl_exp(-ralpha*ralpha);
       numtyp bn[5];
+#ifdef INTEL_OCL
+      numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
+      bn[0] = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a * rinv;
+#else
       bn[0] = ucl_erfc(ralpha) * rinv;
+#endif
 
       numtyp alsq2 = (numtyp)2.0 * aewald*aewald;
       numtyp alsq2n = (numtyp)0.0;

From 78d3d4948f281c62e57e4f5ec200afcca5145ef2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jul 2023 20:06:31 -0400
Subject: [PATCH 101/247] fix off-by-one bug in argument parsing

---
 src/REPLICA/temper_npt.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp
index 6567cb83e1..6aa895e813 100644
--- a/src/REPLICA/temper_npt.cpp
+++ b/src/REPLICA/temper_npt.cpp
@@ -89,7 +89,9 @@ void TemperNPT::command(int narg, char **arg)
   seed_boltz = utils::inumeric(FLERR,arg[5],false,lmp);
 
   my_set_temp = universe->iworld;
-  if (narg == 8) my_set_temp = utils::inumeric(FLERR,arg[6],false,lmp);
+  if (narg == 8) my_set_temp = utils::inumeric(FLERR,arg[7],false,lmp);
+  if ((my_set_temp < 0) || (my_set_temp > 7))
+    error->universe_all(FLERR,"Invalid partition number for temperature index keyword");
 
   // swap frequency must evenly divide total # of timesteps
 

From e6873bb7c816cea6e5f46ad47f8b650b4b70ec79 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jul 2023 20:07:09 -0400
Subject: [PATCH 102/247] modernize code

---
 src/REPLICA/temper_npt.cpp | 35 ++++++++++++++++-------------------
 src/REPLICA/temper_npt.h   |  3 +--
 2 files changed, 17 insertions(+), 21 deletions(-)

diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp
index 6aa895e813..303eff59b3 100644
--- a/src/REPLICA/temper_npt.cpp
+++ b/src/REPLICA/temper_npt.cpp
@@ -52,10 +52,10 @@ TemperNPT::~TemperNPT()
   MPI_Comm_free(&roots);
   if (ranswap) delete ranswap;
   delete ranboltz;
-  delete [] set_temp;
-  delete [] temp2world;
-  delete [] world2temp;
-  delete [] world2root;
+  delete[] set_temp;
+  delete[] temp2world;
+  delete[] world2temp;
+  delete[] world2root;
 }
 
 /* ----------------------------------------------------------------------
@@ -68,8 +68,7 @@ void TemperNPT::command(int narg, char **arg)
     error->all(FLERR,"Must have more than one processor partition to temper");
   if (domain->box_exist == 0)
     error->all(FLERR,"temper/npt command before simulation box is defined");
-  if (narg != 7 && narg != 8)
-    error->universe_all(FLERR,"Illegal temper/npt command");
+  if (narg != 7 && narg != 8) error->universe_all(FLERR,"Illegal temper/npt command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
   nevery = utils::inumeric(FLERR,arg[1],false,lmp);
@@ -80,10 +79,9 @@ void TemperNPT::command(int narg, char **arg)
 
   if (timer->is_timeout()) return;
 
-  for (whichfix = 0; whichfix < modify->nfix; whichfix++)
-    if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
-  if (whichfix == modify->nfix)
-    error->universe_all(FLERR,"Tempering fix ID is not defined");
+  whichfix = modify->get_fix_by_id(arg[3]);
+  if (!whichfix)
+    error->universe_all(FLERR,fmt::format("Tempering fix ID {} is not defined", arg[3]));
 
   seed_swap = utils::inumeric(FLERR,arg[4],false,lmp);
   seed_boltz = utils::inumeric(FLERR,arg[5],false,lmp);
@@ -106,8 +104,8 @@ void TemperNPT::command(int narg, char **arg)
   // change the volume. This currently only applies to fix npt and
   // fix rigid/npt variants
 
-  if ( (!utils::strmatch(modify->fix[whichfix]->style,"^npt")) &&
-       (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/npt")) )
+  if ( (!utils::strmatch(whichfix->style,"^npt")) &&
+       (!utils::strmatch(whichfix->style,"^rigid/npt")) )
     error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported");
 
   // setup for long tempering run
@@ -118,8 +116,7 @@ void TemperNPT::command(int narg, char **arg)
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
-  if (update->laststep < 0)
-    error->all(FLERR,"Too many timesteps");
+  if (update->laststep < 0) error->all(FLERR,"Too many timesteps");
 
   lmp->init();
 
@@ -135,9 +132,9 @@ void TemperNPT::command(int narg, char **arg)
   // pe_compute = ptr to thermo_pe compute
   // notify compute it will be called at first swap
 
-  int id = modify->find_compute("thermo_pe");
-  if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute");
-  Compute *pe_compute = modify->compute[id];
+  Compute *pe_compute = modify->get_compute_by_id("thermo_pe");
+  if (!pe_compute) error->all(FLERR,"Tempering could not find thermo_pe compute");
+
   pe_compute->addstep(update->ntimestep + nevery);
 
   // create MPI communicator for root proc from each world
@@ -186,7 +183,7 @@ void TemperNPT::command(int narg, char **arg)
 
   if (narg == 8) {
     double new_temp = set_temp[my_set_temp];
-    modify->fix[whichfix]->reset_target(new_temp);
+    whichfix->reset_target(new_temp);
   }
 
   // setup tempering runs
@@ -327,7 +324,7 @@ void TemperNPT::command(int narg, char **arg)
 
     if (swap) {
       new_temp = set_temp[partner_set_temp];
-      modify->fix[whichfix]->reset_target(new_temp);
+      whichfix->reset_target(new_temp);
     }
 
     // update my_set_temp and temp2world on every proc
diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h
index 3a51fc74e4..2e831c55ef 100644
--- a/src/REPLICA/temper_npt.h
+++ b/src/REPLICA/temper_npt.h
@@ -42,8 +42,7 @@ class TemperNPT : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  int whichfix;                         // index of temperature fix to use
-  int fixstyle;                         // what kind of temperature fix is used
+  class Fix *whichfix;                  // index of temperature fix to use
 
   int my_set_temp;     // which set temp I am simulating
   double *set_temp;    // static list of replica set temperatures

From baac049aed55d644783289d424ed0528c81e0ad3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 15 Jul 2023 12:25:03 -0400
Subject: [PATCH 103/247] update LAMMPS input file syntax highlighting for
 recent changes

---
 tools/vim/lammps.vim | 24 ++++++++++++++----------
 1 file changed, 14 insertions(+), 10 deletions(-)

diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index 008ae1ee3f..9565d0a86e 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -1,23 +1,27 @@
 " Vim syntax file
-" Language:              Lammps Simulation Script File
+" Language:          Lammps Simulation Script File
 " Maintainer:        Gerolf Ziegenhain <gerolf@ziegenhain.com>
 " Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>, Eryk Skalinski <eskalinski@protonmail.com>
-" Latest Revision:   2022-08-17
+" Latest Revision:   2023-07-15
 
 syn clear
 
-syn keyword     lammpsOutput    log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
+" Add '/' to list of valid keyword characters
+set iskeyword+=/
+
+syn keyword     lammpsOutput    log write_data write_dump write_coeff info shell write_restart restart dump undump thermo thermo_modify
+syn keyword     lammpsOutput    thermo_style print timer
 syn keyword     lammpsRead      include read_restart read_data read_dump molecule
 syn keyword     lammpsLattice   boundary units atom_style lattice region create_box create_atoms dielectric
 syn keyword     lammpsLattice   delete_atoms displace_atoms change_box dimension replicate
-syn keyword     lammpsParticle  pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
+syn keyword     lammpsParticle  pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style angle_write
 syn keyword     lammpsParticle  atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
-syn keyword     lammpsParticle  kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
-syn keyword     lammpsSetup     min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
-syn keyword     lammpsSetup     balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
-syn keyword     lammpsRun       minimize run rerun tad neb prd quit server temper temper/grem temper/npt
-syn keyword     lammpsRun       min/spin message hyper dynamical_matrix
-syn keyword     lammpsDefine    variable group compute python set uncompute kim_query
+syn keyword     lammpsParticle  kspace_modify dihedral_style dihedral_coeff dihedral_write improper_style improper_coeff labelmap
+syn keyword     lammpsSetup     min_style min_modify fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
+syn keyword     lammpsSetup     balance box clear comm_modify comm_style newton package processors reset_atoms reset_ids reset_timestep
+syn keyword     lammpsRun       minimize minimize/kk run rerun tad neb neb/spin prd quit server temper/npt temper/grem temper
+syn keyword     lammpsRun       message hyper dynamical_matrix dynamical_matrix/kk third_order third_order/kk fitpod
+syn keyword     lammpsDefine    variable group compute python set uncompute kim_query kim group2ndx ndx2group mdi
 
 syn keyword     lammpsRepeat    jump next loop
 

From 77bdcb3e19679ae43ed1b4b969e5b818939be5f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 15 Jul 2023 12:36:41 -0400
Subject: [PATCH 104/247] small doc style update

---
 doc/src/dynamical_matrix.rst | 2 +-
 doc/src/minimize.rst         | 4 ++--
 doc/src/third_order.rst      | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/src/dynamical_matrix.rst b/doc/src/dynamical_matrix.rst
index 93e4c2a1aa..0243fb49db 100644
--- a/doc/src/dynamical_matrix.rst
+++ b/doc/src/dynamical_matrix.rst
@@ -4,7 +4,7 @@
 dynamical_matrix command
 ========================
 
-Accelerator Variants: dynamical_matrix/kk
+Accelerator Variant: dynamical_matrix/kk
 
 Syntax
 """"""
diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst
index c71c8e3632..56efa12f44 100644
--- a/doc/src/minimize.rst
+++ b/doc/src/minimize.rst
@@ -1,10 +1,10 @@
 .. index:: minimize
+.. index:: minimize/kk
 
 minimize command
 ================
 
-minimize/kk command
-===================
+Accelerator Variant: minimize/kk
 
 Syntax
 """"""
diff --git a/doc/src/third_order.rst b/doc/src/third_order.rst
index 2635c92f84..bbbf424c44 100644
--- a/doc/src/third_order.rst
+++ b/doc/src/third_order.rst
@@ -4,7 +4,7 @@
 third_order command
 ===================
 
-Accelerator Variants: third_order/kk
+Accelerator Variant: third_order/kk
 
 Syntax
 """"""

From fd0a72eab53889af860c33d406b1390fd59ce609 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 15 Jul 2023 12:37:12 -0400
Subject: [PATCH 105/247] modernize and consolidate style across all three
 temper command variants

---
 src/REPLICA/temper.cpp      | 58 +++++++++++++---------------
 src/REPLICA/temper.h        |  3 +-
 src/REPLICA/temper_grem.cpp | 75 ++++++++++++++++++-------------------
 src/REPLICA/temper_grem.h   |  4 +-
 src/REPLICA/temper_npt.cpp  | 33 ++++++++--------
 5 files changed, 82 insertions(+), 91 deletions(-)

diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp
index 9e7e67d79d..adbdb4d742 100644
--- a/src/REPLICA/temper.cpp
+++ b/src/REPLICA/temper.cpp
@@ -37,7 +37,7 @@
 
 using namespace LAMMPS_NS;
 
-// #define TEMPER_DEBUG 1
+#define TEMPER_DEBUG 0
 
 /* ---------------------------------------------------------------------- */
 
@@ -50,10 +50,10 @@ Temper::~Temper()
   MPI_Comm_free(&roots);
   if (ranswap) delete ranswap;
   delete ranboltz;
-  delete [] set_temp;
-  delete [] temp2world;
-  delete [] world2temp;
-  delete [] world2root;
+  delete[] set_temp;
+  delete[] temp2world;
+  delete[] world2temp;
+  delete[] world2root;
 }
 
 /* ----------------------------------------------------------------------
@@ -63,11 +63,10 @@ Temper::~Temper()
 void Temper::command(int narg, char **arg)
 {
   if (universe->nworlds == 1)
-    error->all(FLERR,"Must have more than one processor partition to temper");
+    error->universe_all(FLERR,"More than one processor partition required for temper command");
   if (domain->box_exist == 0)
-    error->all(FLERR,"Temper command before simulation box is defined");
-  if (narg != 6 && narg != 7)
-    error->universe_all(FLERR,"Illegal temper command");
+    error->universe_all(FLERR,"Temper command before simulation box is defined");
+  if (narg != 6 && narg != 7) error->universe_all(FLERR,"Illegal temper command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
   nevery = utils::inumeric(FLERR,arg[1],false,lmp);
@@ -77,10 +76,9 @@ void Temper::command(int narg, char **arg)
 
   if (timer->is_timeout()) return;
 
-  for (whichfix = 0; whichfix < modify->nfix; whichfix++)
-    if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
-  if (whichfix == modify->nfix)
-    error->universe_all(FLERR,"Tempering fix ID is not defined");
+  whichfix = modify->get_fix_by_id(arg[3]);
+  if (!whichfix)
+    error->universe_all(FLERR,fmt::format("Tempering fix ID {} is not defined", arg[3]));
 
   seed_swap = utils::inumeric(FLERR,arg[4],false,lmp);
   seed_boltz = utils::inumeric(FLERR,arg[5],false,lmp);
@@ -88,7 +86,7 @@ void Temper::command(int narg, char **arg)
   my_set_temp = universe->iworld;
   if (narg == 7) my_set_temp = utils::inumeric(FLERR,arg[6],false,lmp);
   if ((my_set_temp < 0) || (my_set_temp >= universe->nworlds))
-    error->universe_one(FLERR,"Illegal temperature index");
+    error->universe_one(FLERR,"Invalid temperature index value");
 
   // swap frequency must evenly divide total # of timesteps
 
@@ -101,11 +99,11 @@ void Temper::command(int narg, char **arg)
   // fix style must be appropriate for temperature control, i.e. it needs
   // to provide a working Fix::reset_target() and must not change the volume.
 
-  if ((!utils::strmatch(modify->fix[whichfix]->style,"^nvt")) &&
-      (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
-      (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
-      (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
-      (!utils::strmatch(modify->fix[whichfix]->style,"^temp/")))
+  if ((!utils::strmatch(whichfix->style,"^nvt")) &&
+      (!utils::strmatch(whichfix->style,"^langevin")) &&
+      (!utils::strmatch(whichfix->style,"^gl[de]$")) &&
+      (!utils::strmatch(whichfix->style,"^rigid/nvt")) &&
+      (!utils::strmatch(whichfix->style,"^temp/")))
     error->universe_all(FLERR,"Tempering temperature fix is not supported");
 
   // setup for long tempering run
@@ -116,8 +114,7 @@ void Temper::command(int narg, char **arg)
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
-  if (update->laststep < 0)
-    error->all(FLERR,"Too many timesteps");
+  if (update->laststep < 0) error->all(FLERR,"Too many timesteps");
 
   lmp->init();
 
@@ -132,9 +129,9 @@ void Temper::command(int narg, char **arg)
   // pe_compute = ptr to thermo_pe compute
   // notify compute it will be called at first swap
 
-  int id = modify->find_compute("thermo_pe");
-  if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute");
-  Compute *pe_compute = modify->compute[id];
+  Compute *pe_compute = modify->get_compute_by_id("thermo_pe");
+  if (!pe_compute) error->all(FLERR,"Tempering could not find thermo_pe compute");
+
   pe_compute->addstep(update->ntimestep + nevery);
 
   // create MPI communicator for root proc from each world
@@ -183,7 +180,7 @@ void Temper::command(int narg, char **arg)
 
   if (narg == 7) {
     double new_temp = set_temp[my_set_temp];
-    modify->fix[whichfix]->reset_target(new_temp);
+    whichfix->reset_target(new_temp);
   }
 
   // setup tempering runs
@@ -289,13 +286,12 @@ void Temper::command(int narg, char **arg)
       else
         MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
 
-#ifdef TEMPER_DEBUG
+#if TEMPER_DEBUG
       if (me_universe < partner)
-        printf("SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n",
-               me_universe,partner,swap,my_set_temp,partner_set_temp,
-               pe,pe_partner,boltz_factor,exp(boltz_factor));
+        fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n",
+                me_universe,partner,swap,my_set_temp,partner_set_temp,
+                pe,pe_partner,boltz_factor,exp(boltz_factor));
 #endif
-
     }
 
     // bcast swap result to other procs in my world
@@ -310,7 +306,7 @@ void Temper::command(int narg, char **arg)
 
     if (swap) {
       new_temp = set_temp[partner_set_temp];
-      modify->fix[whichfix]->reset_target(new_temp);
+      whichfix->reset_target(new_temp);
     }
 
     // update my_set_temp and temp2world on every proc
diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h
index b557e8ddd8..d959892587 100644
--- a/src/REPLICA/temper.h
+++ b/src/REPLICA/temper.h
@@ -40,8 +40,7 @@ class Temper : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  int whichfix;                         // index of temperature fix to use
-  int fixstyle;                         // what kind of temperature fix is used
+  class Fix *whichfix;                  // index of temperature fix to use
 
   int my_set_temp;     // which set temp I am simulating
   double *set_temp;    // static list of replica set temperatures
diff --git a/src/REPLICA/temper_grem.cpp b/src/REPLICA/temper_grem.cpp
index 68fbb4eef6..303f502309 100644
--- a/src/REPLICA/temper_grem.cpp
+++ b/src/REPLICA/temper_grem.cpp
@@ -24,6 +24,7 @@
 #include "finish.h"
 #include "fix.h"
 #include "fix_grem.h"
+#include "fix_nh.h"
 #include "force.h"
 #include "integrate.h"
 #include "modify.h"
@@ -37,7 +38,7 @@
 
 using namespace LAMMPS_NS;
 
-//#define TEMPER_DEBUG 1
+#define TEMPER_DEBUG 0
 
 /* ---------------------------------------------------------------------- */
 
@@ -50,11 +51,10 @@ TemperGrem::~TemperGrem()
   MPI_Comm_free(&roots);
   if (ranswap) delete ranswap;
   delete ranboltz;
-  delete [] set_lambda;
-  delete [] lambda2world;
-  delete [] world2lambda;
-  delete [] world2root;
-  delete [] id_nh;
+  delete[] set_lambda;
+  delete[] lambda2world;
+  delete[] world2lambda;
+  delete[] world2root;
 }
 
 /* ----------------------------------------------------------------------
@@ -64,46 +64,50 @@ TemperGrem::~TemperGrem()
 void TemperGrem::command(int narg, char **arg)
 {
   if (universe->nworlds == 1)
-    error->all(FLERR,"Must have more than one processor partition to temper");
+    error->universe_all(FLERR,"More than one processor partition required for temper/grem command");
   if (domain->box_exist == 0)
-    error->all(FLERR,"Temper/gREM command before simulation box is defined");
-  if (narg != 7 && narg != 8)
-    error->universe_all(FLERR,"Illegal temper command");
+    error->universe_all(FLERR,"Temper/grem command before simulation box is defined");
+  if (narg != 7 && narg != 8) error->universe_all(FLERR,"Illegal temper/grem command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
   nevery = utils::inumeric(FLERR,arg[1],false,lmp);
   double lambda = utils::numeric(FLERR,arg[2],false,lmp);
 
   // ignore temper command, if walltime limit was already reached
+
   if (timer->is_timeout()) return;
 
-  // Get and check if gREM fix exists
-  for (whichfix = 0; whichfix < modify->nfix; whichfix++)
-    if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
-  if (whichfix == modify->nfix)
-    error->universe_all(FLERR,"Tempering fix ID is not defined");
-  fix_grem = dynamic_cast<FixGrem*>(modify->fix[whichfix]);
+  // Get and check if gREM fix exists and is correct style
+
+  auto ifix = modify->get_fix_by_id(arg[3]);
+  if (!ifix) error->universe_all(FLERR,fmt::format("Tempering fix ID {} is not defined", arg[3]));
+
+  fix_grem = dynamic_cast<FixGrem*>(ifix);
+  if (!fix_grem || (strcmp(ifix->style,"grem") != 0))
+    error->universe_all(FLERR,"Tempering temperature fix is of incorrect style");
 
   // Check input values lambdas should be equal, assign other gREM values
   if (lambda != fix_grem->lambda)
-    error->universe_all(FLERR,"Lambda from tempering and fix in the same world"
-        " must be the same");
+    error->universe_all(FLERR,"Lambda from tempering and fix in the same world must be the same");
   double eta = fix_grem->eta;
   double h0 = fix_grem->h0;
   double pressref = 0;
 
   // Get and check for nh fix
-  id_nh = utils::strdup(arg[4]);
-  int ifix = modify->find_fix(id_nh);
-  if (ifix < 0)
-    error->all(FLERR,"Fix id for nvt or npt fix does not exist");
-  Fix *nh = modify->fix[ifix];
+
+  FixNH *nh = dynamic_cast<FixNH *>(modify->get_fix_by_id(arg[4]));
+  if (!nh)
+    error->all(FLERR,fmt::format("Fix {} for Nose-Hoover fix does not exist", arg[4]));
 
   // get result from nvt vs npt check from fix_grem
+
   int pressflag = fix_grem->pressflag;
+
   // fix_grem does all the checking...
+
   if (pressflag) {
-    auto p_start = (double *) nh->extract("p_start",ifix);
+    int dummy;
+    auto p_start = (double *) nh->extract("p_start",dummy);
     pressref = p_start[0];
   }
 
@@ -123,11 +127,6 @@ void TemperGrem::command(int narg, char **arg)
   if (nswaps*nevery != nsteps)
     error->universe_all(FLERR,"Non integer # of swaps in temper command");
 
-  // Must be used with fix_grem
-
-  if (strcmp(modify->fix[whichfix]->style,"grem") != 0)
-    error->universe_all(FLERR,"Tempering temperature fix is not supported");
-
   // setup for long tempering run
 
   update->whichflag = 1;
@@ -136,8 +135,7 @@ void TemperGrem::command(int narg, char **arg)
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->firststep + nsteps;
-  if (update->laststep < 0)
-    error->all(FLERR,"Too many timesteps");
+  if (update->laststep < 0) error->all(FLERR,"Too many timesteps");
 
   lmp->init();
 
@@ -152,9 +150,9 @@ void TemperGrem::command(int narg, char **arg)
   // pe_compute = ptr to thermo_pe compute
   // notify compute it will be called at first swap
 
-  int id = modify->find_compute("thermo_pe");
-  if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute");
-  Compute *pe_compute = modify->compute[id];
+  Compute *pe_compute = modify->get_compute_by_id("thermo_pe");
+  if (!pe_compute) error->all(FLERR,"Tempering could not find thermo_pe compute");
+
   pe_compute->addstep(update->ntimestep + nevery);
 
   // create MPI communicator for root proc from each world
@@ -319,13 +317,12 @@ void TemperGrem::command(int narg, char **arg)
       else
         MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
 
-#ifdef TEMPER_DEBUG
+#if TEMPER_DEBUG
       if (me_universe < partner)
-        printf("SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n",
-               me_universe,partner,swap,my_set_lambda,partner_set_lambda,
-               weight,weight_partner,boltz_factor,exp(boltz_factor));
+        fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n",
+                me_universe,partner,swap,my_set_lambda,partner_set_lambda,
+                weight,weight_partner,boltz_factor,exp(boltz_factor));
 #endif
-
     }
 
     // bcast swap result to other procs in my world
diff --git a/src/REPLICA/temper_grem.h b/src/REPLICA/temper_grem.h
index 3c41f9b082..c66239a794 100644
--- a/src/REPLICA/temper_grem.h
+++ b/src/REPLICA/temper_grem.h
@@ -40,8 +40,7 @@ class TemperGrem : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  int whichfix;                         // index of temperature fix to use
-  int fixstyle;                         // what kind of temperature fix is used
+  class Fix *whichfix;                  // index of temperature fix to use
 
   int my_set_lambda;     // which set lambda I am simulating
   double *set_lambda;    // static list of replica set lambdas
@@ -54,7 +53,6 @@ class TemperGrem : public Command {
   class FixGrem *fix_grem;
 
  protected:
-  char *id_nh;
   int pressflag;
 };
 
diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp
index 303eff59b3..d814bf6725 100644
--- a/src/REPLICA/temper_npt.cpp
+++ b/src/REPLICA/temper_npt.cpp
@@ -65,9 +65,9 @@ TemperNPT::~TemperNPT()
 void TemperNPT::command(int narg, char **arg)
 {
   if (universe->nworlds == 1)
-    error->all(FLERR,"Must have more than one processor partition to temper");
+    error->universe_all(FLERR,"More than one processor partition required for temper/npt command");
   if (domain->box_exist == 0)
-    error->all(FLERR,"temper/npt command before simulation box is defined");
+    error->universe_all(FLERR,"Temper/npt command before simulation box is defined");
   if (narg != 7 && narg != 8) error->universe_all(FLERR,"Illegal temper/npt command");
 
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
@@ -88,8 +88,8 @@ void TemperNPT::command(int narg, char **arg)
 
   my_set_temp = universe->iworld;
   if (narg == 8) my_set_temp = utils::inumeric(FLERR,arg[7],false,lmp);
-  if ((my_set_temp < 0) || (my_set_temp > 7))
-    error->universe_all(FLERR,"Invalid partition number for temperature index keyword");
+  if ((my_set_temp < 0) || (my_set_temp >= universe->nworlds))
+    error->universe_one(FLERR,"Invalid temperature index value");
 
   // swap frequency must evenly divide total # of timesteps
 
@@ -278,22 +278,23 @@ void TemperNPT::command(int narg, char **arg)
 
     swap = 0;
     if (partner != -1) {
-      if (me_universe > partner) {
+      if (me_universe > partner)
         MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
-        }
-      else {
+      else
         MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
-        }
-      if (me_universe > partner) {
+
+      if (me_universe > partner)
         MPI_Send(&vol,1, MPI_DOUBLE,partner,0,universe->uworld);
-        }
-      else {
+      else
         MPI_Recv(&vol_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
-        }
-    // Acceptance criteria changed for NPT ensemble
+
+    // Acceptance criteria changed versus temper command for NPT ensemble
       if (me_universe < partner) {
         press_units = press_set/nktv2p;
-        delr = (pe_partner - pe)*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp])) + press_units*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp]))*(vol_partner - vol);
+        delr = (pe_partner - pe)*(1.0/(boltz*set_temp[my_set_temp])
+                                  - 1.0/(boltz*set_temp[partner_set_temp]))
+          + press_units*(1.0/(boltz*set_temp[my_set_temp])
+                         - 1.0/(boltz*set_temp[partner_set_temp]))*(vol_partner - vol);
         boltz_factor = -delr;
         if (boltz_factor >= 0.0) swap = 1;
         else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;
@@ -303,13 +304,13 @@ void TemperNPT::command(int narg, char **arg)
         MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld);
       else
         MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
-#ifdef TEMPER_DEBUG
+
+#if TEMPER_DEBUG
       if (me_universe < partner)
         fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g, vol = %g %g\n",
                me_universe,partner,swap,my_set_temp,partner_set_temp,
                pe,pe_partner,boltz_factor,exp(boltz_factor), vol, vol_partner);
 #endif
-
     }
 
     // bcast swap result to other procs in my world

From 89d82fde22eb625bcf42cdba8d8b5d489ffddba2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 16 Jul 2023 15:20:36 -0400
Subject: [PATCH 106/247] modernize access to list of fixes

---
 src/fix_wall_reflect.cpp | 9 ++++-----
 src/reset_atoms_id.cpp   | 6 +++---
 2 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index 60a055fbd6..00ef968828 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -176,12 +176,11 @@ void FixWallReflect::init()
   }
 
   int nrigid = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    if (modify->fix[i]->rigid_flag) nrigid++;
+  for (const auto &ifix : modify->get_fix_list())
+    if (ifix->rigid_flag) nrigid++;
 
-  if (nrigid && comm->me == 0)
-    error->warning(FLERR,"Should not allow rigid bodies to bounce off "
-                   "relecting walls");
+  if (nrigid && (comm->me == 0))
+    error->warning(FLERR,"Should not use reflecting walls with rigid bodies");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/reset_atoms_id.cpp b/src/reset_atoms_id.cpp
index c0fce95326..9e8ba3630d 100644
--- a/src/reset_atoms_id.cpp
+++ b/src/reset_atoms_id.cpp
@@ -55,9 +55,9 @@ void ResetAtomsID::command(int narg, char **arg)
     error->all(FLERR, "Reset_atoms id command before simulation box is defined");
   if (atom->tag_enable == 0) error->all(FLERR, "Cannot use reset_atoms id unless atoms have IDs");
 
-  for (int i = 0; i < modify->nfix; i++)
-    if (modify->fix[i]->stores_ids)
-      error->all(FLERR, "Cannot use reset_atoms id when a fix exists that stores atom IDs");
+  for (const auto &ifix : modify->get_fix_list())
+    if (ifix->stores_ids)
+      error->all(FLERR, "Cannot use reset_atoms id with a fix {} storing atom IDs", ifix->style);
 
   if (comm->me == 0) utils::logmesg(lmp, "Resetting atom IDs ...\n");
 

From 27aa6898f8b137d3db9e6504774f1a83f64d82fd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 16 Jul 2023 20:05:52 -0400
Subject: [PATCH 107/247] modernize access for fixes and computes

---
 src/atom.cpp                        | 13 ++++++-------
 src/atom_vec_sphere.cpp             | 15 +++++++++++----
 src/compute_aggregate_atom.cpp      |  6 ++----
 src/compute_centro_atom.cpp         |  8 +++-----
 src/compute_cluster_atom.cpp        |  6 ++----
 src/compute_cna_atom.cpp            | 14 +++++---------
 src/compute_coord_atom.cpp          | 16 ++++++++++------
 src/compute_erotate_sphere_atom.cpp |  7 ++-----
 src/compute_fragment_atom.cpp       |  7 ++-----
 src/compute_ke_atom.cpp             |  6 ++----
 10 files changed, 45 insertions(+), 53 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 6b014fc9c8..c4521a244e 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1818,17 +1818,16 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
 
 void Atom::data_fix_compute_variable(int nprev, int nnew)
 {
-  for (const auto &fix : modify->get_fix_list()) {
-    if (fix->create_attribute)
+  for (const auto &ifix : modify->get_fix_list()) {
+    if (ifix->create_attribute)
       for (int i = nprev; i < nnew; i++)
-        fix->set_arrays(i);
+        ifix->set_arrays(i);
   }
 
-  for (int m = 0; m < modify->ncompute; m++) {
-    Compute *compute = modify->compute[m];
-    if (compute->create_attribute)
+  for (const auto &icompute : modify->get_compute_list()) {
+    if (icompute->create_attribute)
       for (int i = nprev; i < nnew; i++)
-        compute->set_arrays(i);
+        icompute->set_arrays(i);
   }
 
   for (int i = nprev; i < nnew; i++)
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index d2f9c51880..27ea4b6fef 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -17,6 +17,7 @@
 #include "error.h"
 #include "fix.h"
 #include "fix_adapt.h"
+#include "fix_adapt_fep.h"
 #include "math_const.h"
 #include "modify.h"
 
@@ -88,12 +89,18 @@ void AtomVecSphere::init()
 
   // check if optional radvary setting should have been set to 1
 
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style, "adapt") == 0) {
-      auto fix = dynamic_cast<FixAdapt *>(modify->fix[i]);
-      if (fix->diamflag && radvary == 0)
+  for (auto &ifix : modify->get_fix_by_style("^adapt")) {
+    if (utils::strmatch(ifix->style, "^adapt$")) {
+      auto fix = dynamic_cast<FixAdapt *>(ifix);
+      if (fix && fix->diamflag && radvary == 0)
         error->all(FLERR, "Fix adapt changes particle radii but atom_style sphere is not dynamic");
     }
+    if (utils::strmatch(ifix->style, "^adapt/fep$")) {
+      auto fix = dynamic_cast<FixAdaptFEP *>(ifix);
+      if (fix && fix->diamflag && radvary == 0)
+        error->all(FLERR, "Fix adapt/fep changes particle radii but atom_style sphere is not dynamic");
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 05526494c0..e68062b73e 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -82,10 +82,8 @@ void ComputeAggregateAtom::init()
 
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
 
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "aggregate/atom") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute aggregate/atom");
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index f726a95594..10d2a79c45 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -93,14 +93,12 @@ void ComputeCentroAtom::init()
   if (force->pair == nullptr)
     error->all(FLERR, "Compute centro/atom requires a pair style be defined");
 
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "centro/atom") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute centro/atom");
-
   // need an occasional full neighbor list
 
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
+
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 0a0a36debd..ae44fbcd37 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -69,10 +69,8 @@ void ComputeClusterAtom::init()
 
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
 
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "cluster/atom") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute cluster/atom");
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index ccb4183707..a09a671c07 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -76,19 +76,15 @@ void ComputeCNAAtom::init()
 
   // cannot use neighbor->cutneighmax b/c neighbor has not yet been init
 
-  if (2.0 * sqrt(cutsq) > force->pair->cutforce + neighbor->skin && comm->me == 0)
-    error->warning(FLERR,
-                   "Compute cna/atom cutoff may be too large to find "
-                   "ghost atom neighbors");
-
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "cna/atom") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute cna/atom defined");
+  if ((2.0 * sqrt(cutsq)) > (force->pair->cutforce + neighbor->skin) && (comm->me == 0))
+    error->warning(FLERR, "Compute cna/atom cutoff may be too large to find ghost atom neighbors");
 
   // need an occasional full neighbor list
 
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
+
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 0d56ea6573..ea19f01b91 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -82,10 +82,11 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
 
     id_orientorder = utils::strdup(arg[4]);
 
-    int iorientorder = modify->find_compute(id_orientorder);
-    if (iorientorder < 0) error->all(FLERR, "Could not find compute coord/atom compute ID");
-    if (!utils::strmatch(modify->compute[iorientorder]->style, "^orientorder/atom"))
-      error->all(FLERR, "Compute coord/atom compute ID is not orientorder/atom");
+    auto iorientorder = modify->get_compute_by_id(id_orientorder);
+    if (!iorientorder)
+      error->all(FLERR, "Could not find compute coord/atom compute ID {}", id_orientorder);
+    if (!utils::strmatch(iorientorder->style, "^orientorder/atom"))
+      error->all(FLERR, "Compute coord/atom compute ID {} is not orientorder/atom", id_orientorder);
 
     threshold = utils::numeric(FLERR, arg[5], false, lmp);
     if (threshold <= -1.0 || threshold >= 1.0)
@@ -128,8 +129,11 @@ ComputeCoordAtom::~ComputeCoordAtom()
 void ComputeCoordAtom::init()
 {
   if (cstyle == ORIENT) {
-    int iorientorder = modify->find_compute(id_orientorder);
-    c_orientorder = dynamic_cast<ComputeOrientOrderAtom *>(modify->compute[iorientorder]);
+    c_orientorder =
+        dynamic_cast<ComputeOrientOrderAtom *>(modify->get_compute_by_id(id_orientorder));
+    if (!c_orientorder)
+      error->all(FLERR, "Could not find compute coord/atom compute ID {}", id_orientorder);
+
     cutsq = c_orientorder->cutsq;
     l = c_orientorder->qlcomp;
     //  communicate real and imaginary 2*l+1 components of the normalized vector
diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp
index 9bfa0afaea..3ec0f402a8 100644
--- a/src/compute_erotate_sphere_atom.cpp
+++ b/src/compute_erotate_sphere_atom.cpp
@@ -57,11 +57,8 @@ ComputeErotateSphereAtom::~ComputeErotateSphereAtom()
 
 void ComputeErotateSphereAtom::init()
 {
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"erotate/sphere/atom") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute erotate/sphere/atom");
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 
   pfactor = 0.5 * force->mvv2e * INERTIA;
 }
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index 810ffa4d66..035f554c8d 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -84,11 +84,8 @@ void ComputeFragmentAtom::init()
   if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Compute fragment/atom requires a molecular system");
 
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"fragment/atom") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute fragment/atom");
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index aab687755e..9a329232b3 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -47,10 +47,8 @@ ComputeKEAtom::~ComputeKEAtom()
 
 void ComputeKEAtom::init()
 {
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style, "ke/atom") == 0) count++;
-  if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute ke/atom");
+  if (modify->get_compute_by_style(style).size() > 1)
+    if (comm->me == 0) error->warning(FLERR, "More than one compute {}", style);
 }
 
 /* ---------------------------------------------------------------------- */

From 3568cced4bd6b5c42841a9c61ee658ae3031d325 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jul 2023 09:52:44 -0400
Subject: [PATCH 108/247] update comment

---
 src/REPLICA/temper.h      | 2 +-
 src/REPLICA/temper_grem.h | 2 +-
 src/REPLICA/temper_npt.h  | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h
index d959892587..46a6666f07 100644
--- a/src/REPLICA/temper.h
+++ b/src/REPLICA/temper.h
@@ -40,7 +40,7 @@ class Temper : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  class Fix *whichfix;                  // index of temperature fix to use
+  class Fix *whichfix;                  // temperature fix to use
 
   int my_set_temp;     // which set temp I am simulating
   double *set_temp;    // static list of replica set temperatures
diff --git a/src/REPLICA/temper_grem.h b/src/REPLICA/temper_grem.h
index c66239a794..8fe49ae804 100644
--- a/src/REPLICA/temper_grem.h
+++ b/src/REPLICA/temper_grem.h
@@ -40,7 +40,7 @@ class TemperGrem : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  class Fix *whichfix;                  // index of temperature fix to use
+  class Fix *whichfix;                  // temperature fix to use
 
   int my_set_lambda;     // which set lambda I am simulating
   double *set_lambda;    // static list of replica set lambdas
diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h
index 2e831c55ef..3ea29a21f6 100644
--- a/src/REPLICA/temper_npt.h
+++ b/src/REPLICA/temper_npt.h
@@ -42,7 +42,7 @@ class TemperNPT : public Command {
   int nswaps;                           // # of tempering swaps to perform
   int seed_swap;                        // 0 = toggle swaps, n = RNG for swap direction
   int seed_boltz;                       // seed for Boltz factor comparison
-  class Fix *whichfix;                  // index of temperature fix to use
+  class Fix *whichfix;                  // temperature fix to use
 
   int my_set_temp;     // which set temp I am simulating
   double *set_temp;    // static list of replica set temperatures

From d27ab47ed9a3b16adb1a7781ff2d9dc96cae9b71 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jul 2023 18:32:18 -0400
Subject: [PATCH 109/247] for clarity

---
 lib/gpu/lal_device.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index cbf3f5f885..57c4b96b39 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -29,7 +29,7 @@
 const char *ocl_prefetch_test =
 "  #if (NBOR_PREFETCH == 1)                                                \n"\
 "  inline void ucl_prefetch(const __global int *p) { prefetch(p, 1); }     \n"\
-"  #else                                                                   \n"\
+"  #elif (NBOR_PREFETCH == 2)                                              \n"\
 "  enum LSC_LDCC {LSC_LDCC_DEFAULT, LSC_LDCC_L1UC_L3UC, LSC_LDCC_L1UC_L3C, \n"\
 "                 LSC_LDCC_L1C_L3UC, LSC_LDCC_L1C_L3C, LSC_LDCC_L1S_L3UC,  \n"\
 "                 LSC_LDCC_L1S_L3C, LSC_LDCC_L1IAR_L3C, };                 \n"\

From fa4a3a0622aeb00285a0a4299e97cc2a0465a992 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jul 2023 18:33:21 -0400
Subject: [PATCH 110/247] using NBOR_PREFETCH=2 gives errors with Intel Xe GPUs
 set to 0

---
 lib/gpu/lal_pre_ocl_config.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/gpu/lal_pre_ocl_config.h b/lib/gpu/lal_pre_ocl_config.h
index a854b223ba..d5cd66feca 100644
--- a/lib/gpu/lal_pre_ocl_config.h
+++ b/lib/gpu/lal_pre_ocl_config.h
@@ -43,7 +43,7 @@ const char * ocl_config_strings[] =
    "NVIDIA_GPU,203,32,32,1,1,4,8,2,256,256,128,64,128,8,128,11,128,8,0",
    "AMD_GPU,403,64,64,0,1,4,8,2,256,256,128,64,128,8,128,11,128,8,0",
 #ifdef _SINGLE_SINGLE
-   "INTEL_GPU,500,8,32,1,1,4,8,2,128,128,128,128,64,8,128,8,128,8,2",
+   "INTEL_GPU,500,8,32,1,1,4,8,2,128,128,128,128,64,8,128,8,128,8,0",
    "APPLE_GPU,600,16,16,0,1,4,8,1,64,64,64,64,64,8,128,8,128,8,0",
 #else
    "INTEL_GPU,500,8,32,1,1,2,8,2,128,128,128,128,64,8,128,8,128,8,2",

From 74c5ca0996ce14a5a1c8514a276761d1538ccc0a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jul 2023 18:34:03 -0400
Subject: [PATCH 111/247] move definition of struct containing double to avoid
 failure on Intel Xe GPU

---
 lib/gpu/lal_preprocessor.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index d3e2481646..93d6936f38 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -333,12 +333,12 @@ inline void ucl_prefetch(const __global int *p) {
 struct _lgpu_float3 {
   float x; float y; float z;
 };
-struct _lgpu_double3 {
-  double x; double y; double z;
-};
 #ifdef _SINGLE_SINGLE
 #define acctyp3 struct _lgpu_float3
 #else
+struct _lgpu_double3 {
+  double x; double y; double z;
+};
 #define acctyp3 struct _lgpu_double3
 #endif
 

From 1057fa9b0008345e0bd5288a4a41e23f6b0f19e6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jul 2023 22:17:05 -0400
Subject: [PATCH 112/247] move diamflag from fix adapt and adapt/fep to base
 class for cleaner code

---
 src/BPM/atom_vec_bpm_sphere.cpp | 12 +++---------
 src/FEP/fix_adapt_fep.cpp       |  9 ++++-----
 src/FEP/fix_adapt_fep.h         |  1 -
 src/atom_vec_sphere.cpp         | 15 +++------------
 src/fix.cpp                     |  1 +
 src/fix.h                       |  1 +
 src/fix_adapt.cpp               | 11 +++++------
 src/fix_adapt.h                 |  1 -
 8 files changed, 17 insertions(+), 34 deletions(-)

diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp
index 375a33c28d..9428d5e9e4 100644
--- a/src/BPM/atom_vec_bpm_sphere.cpp
+++ b/src/BPM/atom_vec_bpm_sphere.cpp
@@ -17,7 +17,6 @@
 #include "comm.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_adapt.h"
 #include "math_const.h"
 #include "modify.h"
 
@@ -99,14 +98,9 @@ void AtomVecBPMSphere::init()
   // check if optional radvary setting should have been set to 1
 
   for (auto ifix : modify->get_fix_by_style("^adapt")) {
-    if (radvary == 0) {
-      if ((strcmp(ifix->style, "adapt") == 0) && (dynamic_cast<FixAdapt *>(ifix)->diamflag))
-        error->all(FLERR, "Fix adapt changes atom radii but atom_style bpm/sphere is not dynamic");
-      // cannot properly check for fix adapt/fep since its header is optional
-      if ((strcmp(ifix->style, "adapt/fep") == 0) && (comm->me == 0))
-        error->warning(
-            FLERR, "Fix adapt/fep may change atom radii but atom_style bpm/sphere is not dynamic");
-    }
+    if (ifix->diam_flag && (radvary == 0))
+      error->all(FLERR, "Fix {} changes atom radii but atom_style bpm/sphere is not dynamic",
+        ifix->style);
   }
 }
 
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 6e38c90ef2..e050b8cf21 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -82,7 +82,6 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
   // parse keywords
 
   nadapt = 0;
-  diamflag = 0;
   chgflag = 0;
 
   iarg = 4;
@@ -114,7 +113,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].which = ATOM;
       if (strcmp(arg[iarg+1],"diameter") == 0) {
         adapt[nadapt].aparam = DIAMETER;
-        diamflag = 1;
+        diam_flag = 1;
       } else if (strcmp(arg[iarg+1],"charge") == 0) {
         adapt[nadapt].aparam = CHARGE;
         chgflag = 1;
@@ -201,7 +200,7 @@ int FixAdaptFEP::setmask()
 void FixAdaptFEP::post_constructor()
 {
   if (!resetflag) return;
-  if (!diamflag && !chgflag) return;
+  if (!diam_flag && !chgflag) return;
 
   // new id = fix-ID + FIX_STORE_ATTRIBUTE
   // new fix group = group for this fix
@@ -209,7 +208,7 @@ void FixAdaptFEP::post_constructor()
   id_fix_diam = nullptr;
   id_fix_chg = nullptr;
 
-  if (diamflag) {
+  if (diam_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
     fix_diam = dynamic_cast<FixStoreAtom *>(
       modify->add_fix(fmt::format("{} {} STORE/ATOM 1 0 0 1", id_fix_diam,group->names[igroup])));
@@ -513,7 +512,7 @@ void FixAdaptFEP::restore_settings()
       *kspace_scale = 1.0;
 
     } else if (ad->which == ATOM) {
-      if (diamflag) {
+      if (diam_flag) {
         double density;
 
         double *vec = fix_diam->vstore;
diff --git a/src/FEP/fix_adapt_fep.h b/src/FEP/fix_adapt_fep.h
index 370a34a0f3..97749abcb6 100644
--- a/src/FEP/fix_adapt_fep.h
+++ b/src/FEP/fix_adapt_fep.h
@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 class FixAdaptFEP : public Fix {
  public:
-  int diamflag;    // 1 if atom diameters will vary, for AtomVecGranular
   int chgflag;
 
   FixAdaptFEP(class LAMMPS *, int, char **);
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 27ea4b6fef..5599ef4370 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -16,8 +16,6 @@
 #include "atom.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_adapt.h"
-#include "fix_adapt_fep.h"
 #include "math_const.h"
 #include "modify.h"
 
@@ -90,16 +88,9 @@ void AtomVecSphere::init()
   // check if optional radvary setting should have been set to 1
 
   for (auto &ifix : modify->get_fix_by_style("^adapt")) {
-    if (utils::strmatch(ifix->style, "^adapt$")) {
-      auto fix = dynamic_cast<FixAdapt *>(ifix);
-      if (fix && fix->diamflag && radvary == 0)
-        error->all(FLERR, "Fix adapt changes particle radii but atom_style sphere is not dynamic");
-    }
-    if (utils::strmatch(ifix->style, "^adapt/fep$")) {
-      auto fix = dynamic_cast<FixAdaptFEP *>(ifix);
-      if (fix && fix->diamflag && radvary == 0)
-        error->all(FLERR, "Fix adapt/fep changes particle radii but atom_style sphere is not dynamic");
-    }
+    if (ifix->diam_flag && (radvary == 0))
+      error->all(FLERR, "Fix {} changes atom radii but atom_style sphere is not dynamic",
+        ifix->style);
   }
 }
 
diff --git a/src/fix.cpp b/src/fix.cpp
index 82389ba433..70e4133cdd 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -79,6 +79,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   maxexchange_dynamic = 0;
   pre_exchange_migrate = 0;
   stores_ids = 0;
+  diam_flag = 0;
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = pergrid_flag = 0;
diff --git a/src/fix.h b/src/fix.h
index 30373ab6f2..5d55048c28 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -79,6 +79,7 @@ class Fix : protected Pointers {
   int maxexchange_dynamic;     // 1 if fix sets maxexchange dynamically
   int pre_exchange_migrate;    // 1 if fix migrates atoms in pre_exchange()
   int stores_ids;              // 1 if fix stores atom IDs
+  int diam_flag;               // 1 if fix may change partical diameter
 
   int scalar_flag;                 // 0/1 if compute_scalar() function exists
   int vector_flag;                 // 0/1 if compute_vector() function exists
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 0b4ec9a638..660e3f6107 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -90,7 +90,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
   // parse keywords
 
   nadapt = 0;
-  diamflag = 0;
   chgflag = 0;
 
   iarg = 4;
@@ -149,7 +148,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"diameter") == 0 ||
           strcmp(arg[iarg+1],"diameter/disc") == 0) {
         adapt[nadapt].atomparam = DIAMETER;
-        diamflag = 1;
+        diam_flag = 1;
         discflag = 0;
         if (strcmp(arg[iarg+1],"diameter/disc") == 0) discflag = 1;
       } else if (strcmp(arg[iarg+1],"charge") == 0) {
@@ -190,7 +189,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
   // then previous step scale factors are written to restart file
   // initialize them here in case one is used and other is never defined
 
-  if (scaleflag && (diamflag || chgflag)) restart_global = 1;
+  if (scaleflag && (diam_flag || chgflag)) restart_global = 1;
   previous_diam_scale = previous_chg_scale = 1.0;
 
   // allocate pair style arrays
@@ -260,7 +259,7 @@ int FixAdapt::setmask()
 void FixAdapt::post_constructor()
 {
   if (!resetflag) return;
-  if (!diamflag && !chgflag) return;
+  if (!diam_flag && !chgflag) return;
 
   // new id = fix-ID + FIX_STORE_ATTRIBUTE
   // new fix group = group for this fix
@@ -268,7 +267,7 @@ void FixAdapt::post_constructor()
   id_fix_diam = nullptr;
   id_fix_chg = nullptr;
 
-  if (diamflag && atom->radius_flag) {
+  if (diam_flag && atom->radius_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
     fix_diam = dynamic_cast<FixStoreAtom *>(
       modify->add_fix(fmt::format("{} {} STORE/ATOM 1 0 0 1", id_fix_diam,group->names[igroup])));
@@ -707,7 +706,7 @@ void FixAdapt::restore_settings()
       *kspace_scale = 1.0;
 
     } else if (ad->which == ATOM) {
-      if (diamflag) {
+      if (diam_flag) {
         double scale;
 
         double *vec = fix_diam->vstore;
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index f8477f7259..20964a8b12 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 class FixAdapt : public Fix {
  public:
-  int diamflag;    // 1 if atom diameters will vary, for AtomVecGranular
   int chgflag;
 
   FixAdapt(class LAMMPS *, int, char **);

From 7a04e048fed83f85a37b7a5122a8f0009346affc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 11:08:59 -0400
Subject: [PATCH 113/247] make certain radvary is initialized in constructor

---
 src/BPM/atom_vec_bpm_sphere.cpp | 1 +
 src/atom_vec_sphere.cpp         | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp
index 9428d5e9e4..d3070383e5 100644
--- a/src/BPM/atom_vec_bpm_sphere.cpp
+++ b/src/BPM/atom_vec_bpm_sphere.cpp
@@ -32,6 +32,7 @@ AtomVecBPMSphere::AtomVecBPMSphere(LAMMPS *_lmp) : AtomVec(_lmp)
   mass_type = PER_ATOM;
   molecular = Atom::MOLECULAR;
   bonds_allow = 1;
+  radvary = 0;
 
   atom->molecule_flag = 1;
   atom->sphere_flag = 1;
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 5599ef4370..5a98d78abc 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -30,6 +30,7 @@ AtomVecSphere::AtomVecSphere(LAMMPS *lmp) : AtomVec(lmp)
 {
   mass_type = PER_ATOM;
   molecular = Atom::ATOMIC;
+  radvary = 0;
 
   atom->sphere_flag = 1;
   atom->radius_flag = atom->rmass_flag = atom->omega_flag = atom->torque_flag = 1;

From cea202ebe90a13d5bf4277f61366576e0805ff9d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 11:09:09 -0400
Subject: [PATCH 114/247] include file is not needed

---
 src/KOKKOS/atom_vec_sphere_kokkos.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index a9b64fc835..5a1c2beee3 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -20,7 +20,6 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_adapt.h"
 #include "math_const.h"
 #include "memory.h"
 #include "memory_kokkos.h"

From 2e2624d719ebbe4b5ffba0b0dec65deb1b069070 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 11:10:18 -0400
Subject: [PATCH 115/247] update loop over adapt fixes logic

---
 src/BPM/atom_vec_bpm_sphere.cpp | 11 ++++++-----
 src/atom_vec_sphere.cpp         | 11 ++++++-----
 2 files changed, 12 insertions(+), 10 deletions(-)

diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp
index d3070383e5..2820a74c8a 100644
--- a/src/BPM/atom_vec_bpm_sphere.cpp
+++ b/src/BPM/atom_vec_bpm_sphere.cpp
@@ -98,11 +98,12 @@ void AtomVecBPMSphere::init()
 
   // check if optional radvary setting should have been set to 1
 
-  for (auto ifix : modify->get_fix_by_style("^adapt")) {
-    if (ifix->diam_flag && (radvary == 0))
-      error->all(FLERR, "Fix {} changes atom radii but atom_style bpm/sphere is not dynamic",
-        ifix->style);
-  }
+  if (radvary == 0)
+    for (const auto &ifix : modify->get_fix_by_style("^adapt")) {
+      if (ifix->diam_flag)
+        error->all(FLERR, "Fix {} changes atom radii but atom_style bpm/sphere is not dynamic",
+                   ifix->style);
+    }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index 5a98d78abc..8769c316d9 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -88,11 +88,12 @@ void AtomVecSphere::init()
 
   // check if optional radvary setting should have been set to 1
 
-  for (auto &ifix : modify->get_fix_by_style("^adapt")) {
-    if (ifix->diam_flag && (radvary == 0))
-      error->all(FLERR, "Fix {} changes atom radii but atom_style sphere is not dynamic",
-        ifix->style);
-  }
+  if (radvary == 0)
+    for (const auto &ifix : modify->get_fix_by_style("^adapt")) {
+      if (ifix->diam_flag)
+        error->all(FLERR, "Fix {} changes atom radii but atom_style sphere is not dynamic",
+                   ifix->style);
+    }
 }
 
 /* ----------------------------------------------------------------------

From 021eeae8606ac386461fffe52993d03400ebc0d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 13:24:11 -0400
Subject: [PATCH 116/247] add workaround for failing overhead estimation test
 on (Intel) GPUs that only support single precision

---
 lib/gpu/lal_device.cpp | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 57c4b96b39..70ba373a65 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -745,7 +745,14 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
   gpu_overhead=0.0;
   gpu_driver_overhead=0.0;
 
-  for (int z=0; z<11; z++) {
+  // TODO: XXX
+  // The following estimation currently fails on Intel GPUs
+  // that do not support double precision with OpenCL error code -5.
+  // Until we have a better solution, we just skip this test in this case.
+  int zloops = 11;
+  if (!gpu->double_precision()) zloops = 0;
+
+  for (int z=0; z < zloops; z++) {
     gpu->sync();
     gpu_barrier();
     over_timer.start();

From 7aec563b868e0ec03385ee68ea67101b47d568ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 17:02:48 -0400
Subject: [PATCH 117/247] building lammps-shell requires pkg-config

---
 cmake/Modules/Tools.cmake | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake
index 285c5f2405..148fb6440e 100644
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@@ -37,7 +37,11 @@ if(BUILD_TOOLS)
   add_subdirectory(${LAMMPS_TOOLS_DIR}/phonon ${CMAKE_BINARY_DIR}/phana_build)
 endif()
 
+find_package(PkgConfig QUIET)
 if(BUILD_LAMMPS_SHELL)
+  if(NOT PkgConfig_FOUND)
+    message(FATAL_ERROR "Must have pkg-config installed for building LAMMPS shell")
+  endif()
   find_package(PkgConfig REQUIRED)
   pkg_check_modules(READLINE IMPORTED_TARGET REQUIRED readline)
   if(NOT LAMMPS_EXCEPTIONS)

From 66403c93ad51c7fa3778ddd4bef70ba966b3f706 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jul 2023 18:55:27 -0400
Subject: [PATCH 118/247] add preset and support for building serial multi-arch
 macOS executables

---
 cmake/presets/macos-multiarch.cmake | 14 ++++++++++++++
 tools/phonon/CMakeLists.txt         |  3 +++
 2 files changed, 17 insertions(+)
 create mode 100644 cmake/presets/macos-multiarch.cmake

diff --git a/cmake/presets/macos-multiarch.cmake b/cmake/presets/macos-multiarch.cmake
new file mode 100644
index 0000000000..09006e9958
--- /dev/null
+++ b/cmake/presets/macos-multiarch.cmake
@@ -0,0 +1,14 @@
+# preset that will build portable multi-arch binaries on macOS without MPI and OpenMP
+
+set(CMAKE_OSX_ARCHITECTURES "arm64;x86_64" CACHE STRING "" FORCE)
+set(CMAKE_OSX_DEPLOYMENT_TARGET 11.0 CACHE STRING "" FORCE)
+set(CMAKE_BUILD_TYPE Release CACHE STRING "" FORCE)
+
+set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
+set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
+set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
+set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
+
+set(BUILD_MPI FALSE CACHE BOOL "" FORCE)
+set(BUILD_OMP FALSE CACHE BOOL "" FORCE)
+set(BUILD_SHARED_LIBS FALSE CACHE BOOL "" FORCE)
diff --git a/tools/phonon/CMakeLists.txt b/tools/phonon/CMakeLists.txt
index 60da1cc79f..f3c3b8386c 100644
--- a/tools/phonon/CMakeLists.txt
+++ b/tools/phonon/CMakeLists.txt
@@ -85,6 +85,7 @@ if(USE_SPGLIB)
   include(LAMMPSUtils)
   GetFallbackURL(SPGLIB_URL SPGLIB_FALLBACK)
 
+  string(REPLACE ";" "$<SEMICOLON>" CMAKE_OSX_ARCHITECTURES_ "${CMAKE_OSX_ARCHITECTURES}")
   include(ExternalProject)
   ExternalProject_Add(spglib_build
     URL ${SPGLIB_URL} ${SPGLIB_FALLBACK}
@@ -96,6 +97,8 @@ if(USE_SPGLIB)
     -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
     -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
     -DCMAKE_POSITION_INDEPENDENT_CODE=ON
+    -DCMAKE_OSX_ARCHITECTURES=${CMAKE_OSX_ARCHITECTURES_}
+    -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
     UPDATE_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.spglib ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build/CMakeLists.txt
     INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --target install
     BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}"

From f26064d9a5da46b48a6c6cb55fbe6fdc475e5d25 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jul 2023 17:46:21 -0400
Subject: [PATCH 119/247] also install the bench folder into ${datadir}

---
 cmake/CMakeLists.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 88b7ec422e..f5b04e2165 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -795,9 +795,11 @@ include(Tools)
 include(Documentation)
 
 ###############################################################################
-# Install potential and force field files in data directory
+# Install bench, potential and force field files in data directory
 ###############################################################################
 set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
+
+install(DIRECTORY ${LAMMPS_DIR}/bench DESTINATION ${LAMMPS_INSTALL_DATADIR})
 install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
 if(BUILD_TOOLS)
   install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})

From c42ec8a647838eceebe09e4c8b73fe33e8b51918 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 19 Jul 2023 18:14:03 -0400
Subject: [PATCH 120/247] create toplevel README file when building for static
 Linux or macOS multiarch

---
 cmake/CMakeLists.txt | 23 +++++++++++++++++++----
 1 file changed, 19 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index f5b04e2165..a4f8c58132 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -808,10 +808,25 @@ endif()
 configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY)
 configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY)
 install(
-  FILES ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh
-        ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh
-  DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d
-)
+  FILES ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh
+  DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d)
+
+if(CMAKE_SYSTEM_NAME STREQUAL "LinuxMUSL")
+  file(WRITE ${CMAKE_BINARY_DIR}/README.txt
+    "Statically linked, portable, serial LAMMPS binary archive for x86_64 Linux\n\n")
+endif()
+if(APPLE AND CMAKE_OSX_ARCHITECTURES)
+  file(WRITE ${CMAKE_BINARY_DIR}/README.txt
+    "Multi-arch, serial LAMMPS binary archive for macOS 11 (Big Sur) and later\n\n")
+endif()
+if((CMAKE_SYSTEM_NAME STREQUAL "LinuxMUSL") OR (APPLE AND CMAKE_OSX_ARCHITECTURES))
+  file(APPEND ${CMAKE_BINARY_DIR}/README.txt
+    "Executables are in 'bin', potential files in 'share/lammps/potentials',\n")
+  file(APPEND ${CMAKE_BINARY_DIR}/README.txt
+    "benchmark and simple input examples are in 'share/lammps/bench'.\n")
+  install(FILES ${CMAKE_BINARY_DIR}/README.txt
+    DESTINATION ${CMAKE_INSTALL_PREFIX})
+endif()
 
 ###############################################################################
 # Install LAMMPS lib and python module into site-packages folder with

From e299fa9aab4877f1e6b301b96edc9feec53df552 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 14:00:21 -0400
Subject: [PATCH 121/247] add option to skip building for multiple GPU archs

---
 cmake/Modules/Packages/GPU.cmake | 104 ++++++++++++++++---------------
 doc/src/Build_extras.rst         |  68 +++++++++++---------
 2 files changed, 93 insertions(+), 79 deletions(-)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 4a70eb7a1e..99321fce9f 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -64,6 +64,8 @@ if(GPU_API STREQUAL "CUDA")
     endif()
     set(GPU_CUDA_MPS_FLAGS "-DCUDA_MPS_SUPPORT")
   endif()
+  option(CUDA_BUILD_MULTIARCH "Enable building CUDA kernels for all supported GPU architectures" ON)
+  mark_as_advanced(GPU_BUILD_MULTIARCH)
 
   set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
 
@@ -93,56 +95,58 @@ if(GPU_API STREQUAL "CUDA")
   # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
   set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH}")
 
-  # apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
-  # only the Kepler achitecture and beyond is supported
-  # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
-  if(CUDA_VERSION VERSION_LESS 8.0)
-    message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
-  elseif(CUDA_VERSION VERSION_GREATER_EQUAL "13.0")
-    message(WARNING "Untested CUDA Toolkit version ${CUDA_VERSION}. Use at your own risk")
-    set(GPU_CUDA_GENCODE "-arch=all")
-  elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-    set(GPU_CUDA_GENCODE "-arch=all")
-  else()
-    # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
-    if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
-    endif()
-    # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
-    if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
-    endif()
-    # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
-    endif()
-    # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
-    endif()
-    # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
-    endif()
-    # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
-    endif()
-    # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
-    endif()
-    # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
-    endif()
-    # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
-    endif()
-    # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
-    if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+  if(CUDA_BUILD_MULTIARCH)
+    # apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
+    # only the Kepler achitecture and beyond is supported
+    # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
+    if(CUDA_VERSION VERSION_LESS 8.0)
+      message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
+    elseif(CUDA_VERSION VERSION_GREATER_EQUAL "13.0")
+      message(WARNING "Untested CUDA Toolkit version ${CUDA_VERSION}. Use at your own risk")
+      set(GPU_CUDA_GENCODE "-arch=all")
+    elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
+      set(GPU_CUDA_GENCODE "-arch=all")
+    else()
+      # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
+      if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
+      endif()
+      # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
+      if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
+      endif()
+      # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
+      endif()
+      # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
+      endif()
+      # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
+      endif()
+      # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
+      endif()
+      # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
+      endif()
+      # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
+      endif()
+      # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+      endif()
+      # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
+        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+      endif()
     endif()
   endif()
 
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 0ecf54f744..692ab52e1d 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -140,6 +140,8 @@ CMake build
                                 # value = yes or no (default)
    -D CUDA_MPS_SUPPORT=value    # enables some tweaks required to run with active nvidia-cuda-mps daemon
                                 # value = yes or no (default)
+   -D CUDA_BUILD_MULTIARCH=value  # enables building CUDA kernels for all supported GPU architectures
+                                  # value = yes (default) or no
    -D USE_STATIC_OPENCL_LOADER=value  # downloads/includes OpenCL ICD loader library, no local OpenCL headers/libs needed
                                       # value = yes (default) or no
 
@@ -158,41 +160,49 @@ CMake build
 A more detailed list can be found, for example,
 at `Wikipedia's CUDA article <https://en.wikipedia.org/wiki/CUDA#GPUs_supported>`_
 
-CMake can detect which version of the CUDA toolkit is used and thus will try
-to include support for **all** major GPU architectures supported by this toolkit.
-Thus the GPU_ARCH setting is merely an optimization, to have code for
-the preferred GPU architecture directly included rather than having to wait
-for the JIT compiler of the CUDA driver to translate it.
+CMake can detect which version of the CUDA toolkit is used and thus will
+try to include support for **all** major GPU architectures supported by
+this toolkit.  Thus the GPU_ARCH setting is merely an optimization, to
+have code for the preferred GPU architecture directly included rather
+than having to wait for the JIT compiler of the CUDA driver to translate
+it.  This behavior can be turned off (e.g. to speed up compilation) by
+setting code:`CUDA_ENABLE_MULTIARCH` to code:`no`.
 
-When compiling for CUDA or HIP with CUDA, version 8.0 or later of the CUDA toolkit
-is required and a GPU architecture of Kepler or later, which must *also* be
-supported by the CUDA toolkit in use **and** the CUDA driver in use.
-When compiling for OpenCL, OpenCL version 1.2 or later is required and the
-GPU must be supported by the GPU driver and OpenCL runtime bundled with the driver.
+When compiling for CUDA or HIP with CUDA, version 8.0 or later of the
+CUDA toolkit is required and a GPU architecture of Kepler or later,
+which must *also* be supported by the CUDA toolkit in use **and** the
+CUDA driver in use.  When compiling for OpenCL, OpenCL version 1.2 or
+later is required and the GPU must be supported by the GPU driver and
+OpenCL runtime bundled with the driver.
 
-When building with CMake, you **must NOT** build the GPU library in ``lib/gpu``
-using the traditional build procedure. CMake will detect files generated by that
-process and will terminate with an error and a suggestion for how to remove them.
+When building with CMake, you **must NOT** build the GPU library in
+``lib/gpu`` using the traditional build procedure. CMake will detect
+files generated by that process and will terminate with an error and a
+suggestion for how to remove them.
 
-If you are compiling for OpenCL, the default setting is to download, build, and
-link with a static OpenCL ICD loader library and standard OpenCL headers.  This
-way no local OpenCL development headers or library needs to be present and only
-OpenCL compatible drivers need to be installed to use OpenCL.  If this is not
-desired, you can set :code:`USE_STATIC_OPENCL_LOADER` to :code:`no`.
+If you are compiling for OpenCL, the default setting is to download,
+build, and link with a static OpenCL ICD loader library and standard
+OpenCL headers.  This way no local OpenCL development headers or library
+needs to be present and only OpenCL compatible drivers need to be
+installed to use OpenCL.  If this is not desired, you can set
+:code:`USE_STATIC_OPENCL_LOADER` to :code:`no`.
 
-The GPU library has some multi-thread support using OpenMP.  If LAMMPS is built
-with ``-D BUILD_OMP=on`` this will also be enabled.
+The GPU library has some multi-thread support using OpenMP.  If LAMMPS
+is built with ``-D BUILD_OMP=on`` this will also be enabled.
 
-If you are compiling with HIP, note that before running CMake you will have to
-set appropriate environment variables. Some variables such as
-:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc`
-and the linker to work correctly.
+If you are compiling with HIP, note that before running CMake you will
+have to set appropriate environment variables. Some variables such as
+:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are
+necessary for :code:`hipcc` and the linker to work correctly.
 
-Using CHIP-SPV implementation of HIP is now supported. It allows one to run HIP
-code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must
-set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not
-yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you
-should only use this option in preparations to run on Aurora system at ANL.
+.. versionadded:: 3Aug2022
+
+Using the CHIP-SPV implementation of HIP is supported. It allows one to
+run HIP code on Intel GPUs via the OpenCL or Level Zero backends. To use
+CHIP-SPV, you must set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake
+command line as CHIP-SPV does not yet support hipCUB. As of Summer 2022,
+the use of HIP for Intel GPUs is experimental. You should only use this
+option in preparations to run on Aurora system at Argonne.
 
 .. code:: bash
 

From 7d46165c2a935b18a96bee124ccbe6a762ac7907 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Thu, 20 Jul 2023 13:31:34 -0600
Subject: [PATCH 122/247] Fix compile bug in Kokkos MEAM styles

---
 src/KOKKOS/pair_meam_kokkos.cpp    |  2 +-
 src/KOKKOS/pair_meam_ms_kokkos.cpp |  2 +-
 src/KOKKOS/pppm_kokkos.h           | 15 ++++++++++++++-
 3 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
index c2b03c2054..daf9c1e18b 100644
--- a/src/KOKKOS/pair_meam_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -980,7 +980,7 @@ void PairMEAMKokkos<DeviceType>::update_meam_views()
 
 namespace LAMMPS_NS {
 template class PairMEAMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairMEAMKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_meam_ms_kokkos.cpp b/src/KOKKOS/pair_meam_ms_kokkos.cpp
index 491fc0273c..eaa7d500b9 100644
--- a/src/KOKKOS/pair_meam_ms_kokkos.cpp
+++ b/src/KOKKOS/pair_meam_ms_kokkos.cpp
@@ -26,7 +26,7 @@ PairMEAMMSKokkos<DeviceType>::PairMEAMMSKokkos(LAMMPS *lmp) : PairMEAMKokkos<Dev
 
 namespace LAMMPS_NS {
 template class PairMEAMMSKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairMEAMMSKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
index 2c6dcc4e15..d621313873 100644
--- a/src/KOKKOS/pppm_kokkos.h
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -33,7 +33,7 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos<LMPHostType>);
 
 // clang-format off
 
-// fix up FFT defines for KOKKOS with CUDA
+// fix up FFT defines for KOKKOS with CUDA and HIP
 
 #ifdef KOKKOS_ENABLE_CUDA
 # if defined(FFT_FFTW)
@@ -48,6 +48,19 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos<LMPHostType>);
 # if !defined(FFT_CUFFT) && !defined(FFT_KISSFFT)
 #  define FFT_KISSFFT
 # endif
+#elif defined(KOKKOS_ENABLE_HIP)
+# if defined(FFT_FFTW)
+#  undef FFT_FFTW
+# endif
+# if defined(FFT_FFTW3)
+#  undef FFT_FFTW3
+# endif
+# if defined(FFT_MKL)
+#  undef FFT_MKL
+# endif
+# if !defined(FFT_HIPFFT) && !defined(FFT_KISSFFT)
+#  define FFT_KISSFFT
+# endif
 #endif
 
 #include "pppm.h"

From c441a999f1ea4867a9f7f0e65586cbb6d099dc15 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 17:59:40 -0400
Subject: [PATCH 123/247] fix typos

---
 doc/src/Build_extras.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 692ab52e1d..c1ab6ecb87 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -166,7 +166,7 @@ this toolkit.  Thus the GPU_ARCH setting is merely an optimization, to
 have code for the preferred GPU architecture directly included rather
 than having to wait for the JIT compiler of the CUDA driver to translate
 it.  This behavior can be turned off (e.g. to speed up compilation) by
-setting code:`CUDA_ENABLE_MULTIARCH` to code:`no`.
+setting :code:`CUDA_ENABLE_MULTIARCH` to :code:`no`.
 
 When compiling for CUDA or HIP with CUDA, version 8.0 or later of the
 CUDA toolkit is required and a GPU architecture of Kepler or later,

From 6c6258371b774b2f44b75adb5a574dcde9d3f75e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 20:31:16 -0400
Subject: [PATCH 124/247] add init_flags() and is_initialized() methods

---
 src/compute.cpp | 10 ++++++++++
 src/compute.h   |  6 +++++-
 2 files changed, 15 insertions(+), 1 deletion(-)

diff --git a/src/compute.cpp b/src/compute.cpp
index dcad4954fc..2bd1544fd7 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -74,6 +74,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) :
   dynamic = 0;
   dynamic_group_allow = 1;
 
+  initialized_flag = 0;
   invoked_scalar = invoked_vector = invoked_array = -1;
   invoked_peratom = invoked_local = -1;
   invoked_flag = INVOKED_NONE;
@@ -111,6 +112,15 @@ Compute::~Compute()
 
 /* ---------------------------------------------------------------------- */
 
+void Compute::init_flags()
+{
+  initialized_flag = 1;
+  invoked_scalar = invoked_vector = invoked_array = -1;
+  invoked_peratom = invoked_local = -1;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Compute::modify_params(int narg, char **arg)
 {
   if (narg == 0) error->all(FLERR,"Illegal compute_modify command");
diff --git a/src/compute.h b/src/compute.h
index 72b0075fd6..8ae01a4469 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -62,7 +62,7 @@ class Compute : protected Pointers {
   int size_local_rows;    // rows in local vector or array
   int size_local_cols;    // 0 = vector, N = columns in local array
 
-  int pergrid_flag;       // 0/1 if compute_pergrid() function exists
+  int pergrid_flag;    // 0/1 if compute_pergrid() function exists
 
   int extscalar;    // 0/1 if global scalar is intensive/extensive
   int extvector;    // 0/1/-1 if global vector is all int/ext/extlist
@@ -88,6 +88,7 @@ class Compute : protected Pointers {
   int maxtime;      // max # of entries time list can hold
   bigint *tlist;    // list of timesteps the Compute is called on
 
+  int initialized_flag;      // 1 if compute is initialized, 0 if not
   int invoked_flag;          // non-zero if invoked or accessed this step, 0 if not
   bigint invoked_scalar;     // last timestep on which compute_scalar() was invoked
   bigint invoked_vector;     // ditto for compute_vector()
@@ -114,6 +115,7 @@ class Compute : protected Pointers {
   void modify_params(int, char **);
   virtual void reset_extra_dof();
 
+  void init_flags();
   virtual void init() = 0;
   virtual void init_list(int, class NeighList *) {}
   virtual void setup() {}
@@ -161,6 +163,8 @@ class Compute : protected Pointers {
   int matchstep(bigint);
   void clearstep();
 
+  bool is_initialized() const { return initialized_flag == 1; }
+
   virtual double memory_usage() { return 0.0; }
 
   virtual void pair_setup_callback(int, int) {}

From c7996b506a4f0f1663cf039dffac7051aeff51f0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 20:31:48 -0400
Subject: [PATCH 125/247] make use of Compute::is_initialized() and
 Compute::init_flags()

---
 src/modify.cpp   |  6 +-----
 src/thermo.cpp   | 16 ++++++++--------
 src/variable.cpp | 44 ++++++++++++++++++++++----------------------
 3 files changed, 31 insertions(+), 35 deletions(-)

diff --git a/src/modify.cpp b/src/modify.cpp
index d0656d3895..427c4e259b 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -191,11 +191,7 @@ void Modify::init()
 
   for (i = 0; i < ncompute; i++) {
     compute[i]->init();
-    compute[i]->invoked_scalar = -1;
-    compute[i]->invoked_vector = -1;
-    compute[i]->invoked_array = -1;
-    compute[i]->invoked_peratom = -1;
-    compute[i]->invoked_local = -1;
+    compute[i]->init_flags();
   }
   addstep_compute_all(update->ntimestep);
 
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 6122edec83..bdf2b8cf7b 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1134,8 +1134,8 @@ void Thermo::check_temp(const std::string &keyword)
   if (!temperature)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature",
                keyword);
-  if (update->first_update == 0)
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
+  if (!temperature->is_initialized())
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
   if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
     temperature->compute_scalar();
     temperature->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1153,8 +1153,8 @@ void Thermo::check_pe(const std::string &keyword)
   if (!pe)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
                keyword);
-  if (update->first_update == 0)
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
+  if (!pe->is_initialized())
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
   if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) {
     pe->compute_scalar();
     pe->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1169,8 +1169,8 @@ void Thermo::check_press_scalar(const std::string &keyword)
 {
   if (!pressure)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
-  if (update->first_update == 0)
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
+  if (!pressure->is_initialized())
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
   if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
     pressure->compute_scalar();
     pressure->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1185,8 +1185,8 @@ void Thermo::check_press_vector(const std::string &keyword)
 {
   if (!pressure)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
-  if (update->first_update == 0)
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before first run",keyword);
+  if (!pressure->is_initialized())
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
   if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
     pressure->compute_vector();
     pressure->invoked_flag |= Compute::INVOKED_VECTOR;
diff --git a/src/variable.cpp b/src/variable.cpp
index 3264cfa1ee..7cbd43b7c6 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1505,8 +1505,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
         if (nbracket == 0 && compute->scalar_flag && lowercase) {
 
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
             compute->compute_scalar();
             compute->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1527,8 +1527,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > compute->size_vector &&
               compute->size_vector_variable == 0)
             print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -1553,8 +1553,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
           if (index2 > compute->size_array_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= Compute::INVOKED_ARRAY;
@@ -1580,8 +1580,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar);
           if (compute->size_vector == 0)
             print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -1604,8 +1604,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar);
           if (compute->size_array_rows == 0)
             print_var_error(FLERR,"Variable formula compute array is zero length",ivar);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= Compute::INVOKED_ARRAY;
@@ -1623,8 +1623,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         } else if (nbracket == 1 && compute->peratom_flag &&
                    compute->size_peratom_cols == 0) {
 
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1640,8 +1640,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
           if (index2 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1663,8 +1663,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             print_var_error(FLERR,"Per-atom compute in equal-style variable formula",ivar);
           if (treetype == VECTOR)
             print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1687,8 +1687,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
           if (index1 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
-          if (update->first_update == 0)
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+          if (!compute->is_initialized())
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -4163,8 +4163,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
         print_var_error(FLERR,mesg,ivar);
       }
       if (index == 0 && compute->vector_flag) {
-        if (update->first_update == 0)
-          print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+        if (!compute->is_initialized())
+          print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
         if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
           compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -4174,8 +4174,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       } else if (index && compute->array_flag) {
         if (index > compute->size_array_cols)
           print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
-        if (update->first_update == 0)
-          print_var_error(FLERR,"Variable formula compute cannot be invoked before first run",ivar);
+        if (!compute->is_initialized())
+          print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
         if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
           compute->invoked_flag |= Compute::INVOKED_ARRAY;

From 78880c909915f00b44c4efb52e9da7ae8695a56f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 21:28:45 -0400
Subject: [PATCH 126/247] update reset_atoms image to call Compute::init_flag()
 as a workaround

---
 src/reset_atoms_image.cpp | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp
index d39ea0fec1..7e9dd45a17 100644
--- a/src/reset_atoms_image.cpp
+++ b/src/reset_atoms_image.cpp
@@ -93,15 +93,16 @@ void ResetAtomsImage::command(int narg, char **arg)
                                    "c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]");
 
   // trigger computes
-  // need to ensure update->first_update = 1
-  //   to allow this input script command prior to first run/minimize
-  //   this is b/c internal variables are evaulated which invoke computes
-  //   that will trigger an error unless first_update = 1
-  // reset update->first_update when done
-
-  int first_update_saved = update->first_update;
-  update->first_update = 1;
+  // need to first initialize compute flags to allow this input script command prior
+  //   to a first run/minimize.   this is b/c internal variables are evaulated which
+  //   invoke computes that will trigger an error unless they are initialized
 
+  frags->init_flags();
+  chunk->init_flags();
+  flags->init_flags();
+  ifmin->init_flags();
+  ifmax->init_flags();
+  cdist->init_flags();
   frags->compute_peratom();
   chunk->compute_peratom();
   flags->compute_peratom();
@@ -109,8 +110,6 @@ void ResetAtomsImage::command(int narg, char **arg)
   ifmax->compute_array();
   cdist->compute_peratom();
 
-  update->first_update = first_update_saved;
-
   // reset image flags for atoms in group
 
   const int *const mask = atom->mask;

From 0b57ea246c536e0d3594e5f2e526fefe876734ae Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 20 Jul 2023 21:48:51 -0400
Subject: [PATCH 127/247] update dump styles to use Compute::is_initialized()

---
 src/VTK/dump_vtk.cpp | 5 +++--
 src/dump_custom.cpp  | 5 +++--
 src/dump_grid.cpp    | 5 +++--
 src/dump_image.cpp   | 5 +++--
 src/dump_local.cpp   | 5 +++--
 5 files changed, 15 insertions(+), 10 deletions(-)

diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index a77f5b2e11..00bd451fb0 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -297,9 +297,10 @@ int DumpVTK::count()
   // cannot invoke before first run, otherwise invoke if necessary
 
   if (ncompute) {
-    if (update->first_update == 0)
-      error->all(FLERR,"Dump compute cannot be invoked before first run");
     for (i = 0; i < ncompute; i++) {
+      if (!compute[i]->is_initialized())
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+          compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute[i]->compute_peratom();
         compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index dba72c7478..570ddd104f 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -562,9 +562,10 @@ int DumpCustom::count()
   // cannot invoke before first run, otherwise invoke if necessary
 
   if (ncompute) {
-    if (update->first_update == 0)
-      error->all(FLERR,"Dump compute cannot be invoked before first run");
     for (i = 0; i < ncompute; i++) {
+      if (!compute[i]->is_initialized())
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+          compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute[i]->compute_peratom();
         compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index 39d80ade11..24f2586568 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -527,9 +527,10 @@ int DumpGrid::count()
   // cannot invoke before first run, otherwise invoke if necessary
 
   if (ncompute) {
-    if (update->first_update == 0)
-      error->all(FLERR,"Dump compute cannot be invoked before first run");
     for (i = 0; i < ncompute; i++) {
+      if (!compute[i]->is_initialized())
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+          compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) {
         compute[i]->compute_pergrid();
         compute[i]->invoked_flag |= Compute::INVOKED_PERGRID;
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 0d54c60595..530e19a04c 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -667,8 +667,9 @@ void DumpImage::write()
     // cannot invoke before first run, otherwise invoke if necessary
 
     if (grid_compute) {
-      if (update->first_update == 0)
-        error->all(FLERR,"Grid compute used in dump image cannot be invoked before first run");
+      if (!grid_compute->is_initialized())
+        error->all(FLERR,"Grid compute ID {} used in dump image cannot be invoked "
+                   "before initialized by a run", grid_compute->id);
       if (!(grid_compute->invoked_flag & Compute::INVOKED_PERGRID)) {
         grid_compute->compute_pergrid();
         grid_compute->invoked_flag |= Compute::INVOKED_PERGRID;
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 097589ea41..e81ab0590f 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -328,9 +328,10 @@ int DumpLocal::count()
   // cannot invoke before first run, otherwise invoke if necessary
 
   if (ncompute) {
-    if (update->first_update == 0)
-      error->all(FLERR,"Dump compute cannot be invoked before first run");
     for (i = 0; i < ncompute; i++) {
+      if (!compute[i]->is_initialized())
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+          compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute[i]->compute_local();
         compute[i]->invoked_flag |= Compute::INVOKED_LOCAL;

From 2da908190bd34dca2791e58e96bb2354c85f7484 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2023 11:24:57 -0400
Subject: [PATCH 128/247] make error messages consistent and improve their
 grammar

---
 src/VTK/dump_vtk.cpp |  2 +-
 src/dump_custom.cpp  |  2 +-
 src/dump_grid.cpp    |  2 +-
 src/dump_image.cpp   |  2 +-
 src/dump_local.cpp   |  2 +-
 src/thermo.cpp       |  8 ++++----
 src/variable.cpp     | 33 ++++++++++++++++++++++-----------
 7 files changed, 31 insertions(+), 20 deletions(-)

diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index 00bd451fb0..172a092629 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -299,7 +299,7 @@ int DumpVTK::count()
   if (ncompute) {
     for (i = 0; i < ncompute; i++) {
       if (!compute[i]->is_initialized())
-        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialization by a run",
           compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute[i]->compute_peratom();
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 570ddd104f..1e60295bbe 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -564,7 +564,7 @@ int DumpCustom::count()
   if (ncompute) {
     for (i = 0; i < ncompute; i++) {
       if (!compute[i]->is_initialized())
-        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialization by a run",
           compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
         compute[i]->compute_peratom();
diff --git a/src/dump_grid.cpp b/src/dump_grid.cpp
index 24f2586568..3c10aa9083 100644
--- a/src/dump_grid.cpp
+++ b/src/dump_grid.cpp
@@ -529,7 +529,7 @@ int DumpGrid::count()
   if (ncompute) {
     for (i = 0; i < ncompute; i++) {
       if (!compute[i]->is_initialized())
-        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialization by a run",
           compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_PERGRID)) {
         compute[i]->compute_pergrid();
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 530e19a04c..1ba433f93f 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -669,7 +669,7 @@ void DumpImage::write()
     if (grid_compute) {
       if (!grid_compute->is_initialized())
         error->all(FLERR,"Grid compute ID {} used in dump image cannot be invoked "
-                   "before initialized by a run", grid_compute->id);
+                   "before initialization by a run", grid_compute->id);
       if (!(grid_compute->invoked_flag & Compute::INVOKED_PERGRID)) {
         grid_compute->compute_pergrid();
         grid_compute->invoked_flag |= Compute::INVOKED_PERGRID;
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index e81ab0590f..9695e152b2 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -330,7 +330,7 @@ int DumpLocal::count()
   if (ncompute) {
     for (i = 0; i < ncompute; i++) {
       if (!compute[i]->is_initialized())
-        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialized by a run",
+        error->all(FLERR,"Dump compute ID {} cannot be invoked before initialization by a run",
           compute[i]->id);
       if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) {
         compute[i]->compute_local();
diff --git a/src/thermo.cpp b/src/thermo.cpp
index bdf2b8cf7b..a8442d42db 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1135,7 +1135,7 @@ void Thermo::check_temp(const std::string &keyword)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature",
                keyword);
   if (!temperature->is_initialized())
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword);
   if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
     temperature->compute_scalar();
     temperature->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1154,7 +1154,7 @@ void Thermo::check_pe(const std::string &keyword)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
                keyword);
   if (!pe->is_initialized())
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword);
   if (!(pe->invoked_flag & Compute::INVOKED_SCALAR)) {
     pe->compute_scalar();
     pe->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1170,7 +1170,7 @@ void Thermo::check_press_scalar(const std::string &keyword)
   if (!pressure)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
   if (!pressure->is_initialized())
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword);
   if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
     pressure->compute_scalar();
     pressure->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1186,7 +1186,7 @@ void Thermo::check_press_vector(const std::string &keyword)
   if (!pressure)
     error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
   if (!pressure->is_initialized())
-    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialized by run",keyword);
+    error->all(FLERR,"Thermo keyword {} cannot be invoked before initialization by a run",keyword);
   if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
     pressure->compute_vector();
     pressure->invoked_flag |= Compute::INVOKED_VECTOR;
diff --git a/src/variable.cpp b/src/variable.cpp
index 7cbd43b7c6..cf2e5c3b6f 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1506,7 +1506,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         if (nbracket == 0 && compute->scalar_flag && lowercase) {
 
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
             compute->compute_scalar();
             compute->invoked_flag |= Compute::INVOKED_SCALAR;
@@ -1528,7 +1529,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
               compute->size_vector_variable == 0)
             print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -1554,7 +1556,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index2 > compute->size_array_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= Compute::INVOKED_ARRAY;
@@ -1581,7 +1584,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (compute->size_vector == 0)
             print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
             compute->compute_vector();
             compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -1605,7 +1609,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (compute->size_array_rows == 0)
             print_var_error(FLERR,"Variable formula compute array is zero length",ivar);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
             compute->compute_array();
             compute->invoked_flag |= Compute::INVOKED_ARRAY;
@@ -1624,7 +1629,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
                    compute->size_peratom_cols == 0) {
 
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1641,7 +1647,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index2 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1664,7 +1671,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (treetype == VECTOR)
             print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -1688,7 +1696,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
           if (index1 > compute->size_peratom_cols)
             print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
           if (!compute->is_initialized())
-            print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+            print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                            "initialization by a run",ivar);
           if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
             compute->compute_peratom();
             compute->invoked_flag |= Compute::INVOKED_PERATOM;
@@ -4164,7 +4173,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       }
       if (index == 0 && compute->vector_flag) {
         if (!compute->is_initialized())
-          print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+          print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                          "initialization by a run",ivar);
         if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
           compute->compute_vector();
           compute->invoked_flag |= Compute::INVOKED_VECTOR;
@@ -4175,7 +4185,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
         if (index > compute->size_array_cols)
           print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
         if (!compute->is_initialized())
-          print_var_error(FLERR,"Variable formula compute cannot be invoked before initialized by run",ivar);
+          print_var_error(FLERR,"Variable formula compute cannot be invoked before "
+                          "initialization by a run",ivar);
         if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
           compute->compute_array();
           compute->invoked_flag |= Compute::INVOKED_ARRAY;

From 9669bf3d3b3d57286469ba9dc6f48e9b29e35787 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2023 11:25:44 -0400
Subject: [PATCH 129/247] move creation of internal computes and variables
 before lmp->init() so they are initialized

---
 src/reset_atoms_image.cpp | 40 ++++++++++++++++-----------------------
 1 file changed, 16 insertions(+), 24 deletions(-)

diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp
index 7e9dd45a17..84df5bf746 100644
--- a/src/reset_atoms_image.cpp
+++ b/src/reset_atoms_image.cpp
@@ -61,6 +61,22 @@ void ResetAtomsImage::command(int narg, char **arg)
   MPI_Barrier(world);
   double time1 = platform::walltime();
 
+  // create computes and variables
+  // must come before lmp->init so the computes are properly initialized
+
+  auto frags = modify->add_compute("frags_r_i_f all fragment/atom single yes");
+  auto chunk = modify->add_compute("chunk_r_i_f all chunk/atom c_frags_r_i_f compress yes");
+  auto flags = modify->add_compute("flags_r_i_f all property/atom ix iy iz");
+  input->variable->set("ix_r_i_f atom c_flags_r_i_f[1]");
+  input->variable->set("iy_r_i_f atom c_flags_r_i_f[2]");
+  input->variable->set("iz_r_i_f atom c_flags_r_i_f[3]");
+  auto ifmin = modify->add_compute("ifmin_r_i_f all reduce/chunk chunk_r_i_f min "
+                                   "v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
+  auto ifmax = modify->add_compute("ifmax_r_i_f all reduce/chunk chunk_r_i_f max "
+                                   "v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
+  auto cdist = modify->add_compute("cdist_r_i_f all chunk/spread/atom chunk_r_i_f "
+                                   "c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]");
+
   // initialize system since comm->borders() will be invoked
 
   lmp->init();
@@ -77,32 +93,8 @@ void ResetAtomsImage::command(int narg, char **arg)
   comm->borders();
   if (domain->triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
 
-  // create computes and variables
-
-  auto frags = modify->add_compute("frags_r_i_f all fragment/atom single yes");
-  auto chunk = modify->add_compute("chunk_r_i_f all chunk/atom c_frags_r_i_f compress yes");
-  auto flags = modify->add_compute("flags_r_i_f all property/atom ix iy iz");
-  input->variable->set("ix_r_i_f atom c_flags_r_i_f[1]");
-  input->variable->set("iy_r_i_f atom c_flags_r_i_f[2]");
-  input->variable->set("iz_r_i_f atom c_flags_r_i_f[3]");
-  auto ifmin = modify->add_compute("ifmin_r_i_f all reduce/chunk chunk_r_i_f min "
-                                   "v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
-  auto ifmax = modify->add_compute("ifmax_r_i_f all reduce/chunk chunk_r_i_f max "
-                                   "v_ix_r_i_f v_iy_r_i_f v_iz_r_i_f");
-  auto cdist = modify->add_compute("cdist_r_i_f all chunk/spread/atom chunk_r_i_f "
-                                   "c_ifmax_r_i_f[*] c_ifmin_r_i_f[*]");
-
   // trigger computes
-  // need to first initialize compute flags to allow this input script command prior
-  //   to a first run/minimize.   this is b/c internal variables are evaulated which
-  //   invoke computes that will trigger an error unless they are initialized
 
-  frags->init_flags();
-  chunk->init_flags();
-  flags->init_flags();
-  ifmin->init_flags();
-  ifmax->init_flags();
-  cdist->init_flags();
   frags->compute_peratom();
   chunk->compute_peratom();
   flags->compute_peratom();

From cccc362b3fc6aff2ab630c1cac0cac55389178d4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2023 11:28:09 -0400
Subject: [PATCH 130/247] improve error messages

---
 src/thermo.cpp | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index 6122edec83..f121c95000 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1228,13 +1228,13 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   } else if (word == "elapsed") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword elapsed cannot be used between runs");
     compute_elapsed();
     dvalue = bivalue;
 
   } else if (word == "elaplong") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword elaplong cannot be used between runs");
     compute_elapsed_long();
     dvalue = bivalue;
 
@@ -1246,22 +1246,22 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   } else if (word == "cpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword cpu cannot be used between runs");
     compute_cpu();
 
   } else if (word == "tpcpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword tpcpu cannot be used between runs");
     compute_tpcpu();
 
   } else if (word == "spcpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword spcpu cannot be used between runs");
     compute_spcpu();
 
   } else if (word == "cpuremain") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cannot be used between runs");
+      error->all(FLERR, "This variable thermo keyword cpuremain cannot be used between runs");
     compute_cpuremain();
 
   } else if (word == "part") {
@@ -1350,7 +1350,7 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   } else if (word == "etail") {
     if (update->eflag_global != update->ntimestep)
-      error->all(FLERR, "Energy was not tallied on needed timestep");
+      error->all(FLERR, "Energy was not tallied on needed timestep for thermo keyword etail");
     compute_etail();
 
   } else if (word == "enthalpy") {

From 21d4be321ae59506dc02652068393e098f2cb3dc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2023 12:12:53 -0400
Subject: [PATCH 131/247] must lower test epsilon with single precision FFTs
 and pppm used

---
 unittest/force-styles/CMakeLists.txt        | 3 +++
 unittest/force-styles/test_fix_timestep.cpp | 9 ++++++++-
 2 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index dfffdfea0c..ac5cd7dfd7 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -199,6 +199,9 @@ add_executable(test_fix_timestep test_fix_timestep.cpp)
 if(NOT BUILD_SHARED_LIBS)
   target_compile_definitions(test_fix_timestep PRIVATE USING_STATIC_LIBS=1)
 endif()
+if(FFT_SINGLE)
+  target_compile_definitions(test_fix_timestep PRIVATE -DFFT_SINGLE)
+endif()
 target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
 
 # tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index d2e35b463f..b65eab2049 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -279,6 +279,10 @@ TEST(FixTimestep, plain)
     ASSERT_EQ(lmp->atom->natoms, nlocal);
 
     double epsilon = test_config.epsilon;
+    // relax test precision when using pppm and single precision FFTs
+#if defined(FFT_SINGLE)
+    if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
+#endif
 
     ErrorStats stats;
 
@@ -411,7 +415,6 @@ TEST(FixTimestep, plain)
     ifix = lmp->modify->find_fix("test");
     if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
         !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
-
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
         if (!verbose) ::testing::internal::GetCapturedStdout();
@@ -579,6 +582,10 @@ TEST(FixTimestep, omp)
     ASSERT_EQ(lmp->atom->natoms, nlocal);
 
     double epsilon = test_config.epsilon;
+    // relax test precision when using pppm and single precision FFTs
+#if defined(FFT_SINGLE)
+    if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
+#endif
 
     ErrorStats stats;
 

From 732566c8a9ba47475f8e6c8fdc83324d82193139 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jul 2023 19:32:47 -0400
Subject: [PATCH 132/247] mention that class members should be initialized in
 the constructor, not the header.

---
 doc/src/Modify_style.rst                    | 42 ++++++++++++++-------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 2 files changed, 29 insertions(+), 14 deletions(-)

diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst
index c5aef71597..e02c2ce59f 100644
--- a/doc/src/Modify_style.rst
+++ b/doc/src/Modify_style.rst
@@ -28,20 +28,34 @@ Include files (varied)
   packages and hard-to-find bugs have regularly manifested in the
   past.
 
-- Header files, especially those defining a "style", should only use
-  the absolute minimum number of include files and **must not**
-  contain any ``using`` statements. Typically, that would only be the
-  header for the base class.  Instead, any include statements should
-  be put in the corresponding implementation files and forward
-  declarations be used.  For implementation files, the "include what
-  you use" principle should be employed.  However, there is the
-  notable exception that when the ``pointers.h`` header is included
-  (or one of the base classes derived from it) certain headers will
-  always be included and thus do not need to be explicitly specified.
-  These are: `mpi.h`, `cstddef`, `cstdio`, `cstdlib`, `string`,
-  `utils.h`, `vector`, `fmt/format.h`, `climits`, `cinttypes`.  This
-  also means any such file can assume that `FILE`, `NULL`, and
-  `INT_MAX` are defined.
+- Header files, especially those defining a "style", should only use the
+  absolute minimum number of include files and **must not** contain any
+  ``using`` statements. Typically, that would only be the header for the
+  base class.  Instead, any include statements should be put in the
+  corresponding implementation files and forward declarations be used.
+  For implementation files, the "include what you use" principle should
+  be employed.  However, there is the notable exception that when the
+  ``pointers.h`` header is included (or the header of one of the classes
+  derived from it), certain headers will *always* be included and thus
+  do not need to be explicitly specified.  These are: `mpi.h`,
+  `cstddef`, `cstdio`, `cstdlib`, `string`, `utils.h`, `vector`,
+  `fmt/format.h`, `climits`, `cinttypes`.  This also means any such file
+  can assume that `FILE`, `NULL`, and `INT_MAX` are defined.
+
+- Class members variables should not be initialized in the header file,
+  but instead should be initialized either in the initializer list of
+  the constructor or explicitly assigned in the body of the constructor.
+  If the member variable is relevant to the functionality of a class
+  (for example when it stores a value from a command line argument), the
+  member variable declaration is followed by a brief comment explaining
+  its purpose and what its values can be.  Class members that are
+  pointers should always be initialized to ``nullptr`` in the
+  initializer list of the constructor.  This reduces clutter in the
+  header and avoids accessing uninitialized pointers, which leads to
+  hard to debug issues, class members are often implicitly initialized
+  to ``NULL`` on the first use (but *not* after a :doc:`clear command
+  <clear>`).  Please see the files ``reset_atoms_mol.h`` and
+  ``reset_atoms_mol.cpp`` as an example.
 
 - System headers or headers from installed libraries are included with
   angular brackets (example: ``#include <vector>``), while local
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a68cd2714f..8e03f283f1 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1528,6 +1528,7 @@ inhomogeneous
 init
 initialdelay
 initialisms
+initializer
 initializations
 InitiatorIDs
 initio

From 6422565048106045443f022b26bd144d23505533 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sun, 23 Jul 2023 12:22:02 +0300
Subject: [PATCH 133/247] Update CONTRIBUTING.md

Fixing a small typo
---
 .github/CONTRIBUTING.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md
index 44a5ced761..c7abfebf3a 100644
--- a/.github/CONTRIBUTING.md
+++ b/.github/CONTRIBUTING.md
@@ -1,6 +1,6 @@
 # Contributing to LAMMPS via GitHub
 
-Thank your for considering to contribute to the LAMMPS software project.
+Thank you for considering to contribute to the LAMMPS software project.
 
 The following is a set of guidelines as well as explanations of policies and work flows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project.
 

From 497659a4c73da271d80642c0d8df9e347a921280 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jul 2023 10:46:31 -0400
Subject: [PATCH 134/247] consolidate use of cstdint and cinttypes, with the
 latter being a superset of the former

---
 src/INTEL/intel_intrinsics_airebo.h | 2 +-
 src/lmptype.h                       | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/INTEL/intel_intrinsics_airebo.h b/src/INTEL/intel_intrinsics_airebo.h
index 5a7959c683..04cc78f3d2 100644
--- a/src/INTEL/intel_intrinsics_airebo.h
+++ b/src/INTEL/intel_intrinsics_airebo.h
@@ -749,7 +749,7 @@ struct intr_types<float,double> {
 
 #include <cassert>
 #include <immintrin.h>
-#include <stdint.h> // <cstdint> requires C++-11
+#include <cstdint>
 
 #define VEC_INLINE __attribute__((always_inline))
 
diff --git a/src/lmptype.h b/src/lmptype.h
index 2089350f48..4e62a1a7eb 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -44,7 +44,6 @@
 
 #include <cinttypes>    // IWYU pragma: export
 #include <climits>      // IWYU pragma: export
-#include <cstdint>      // IWYU pragma: export
 #include <cstdlib>      // IWYU pragma: export
 
 // grrr - IBM Power6 does not provide this def in their system header files

From b87ced52b4ec32222b81ed18566bbdabc62628e8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 24 Jul 2023 19:03:40 -0400
Subject: [PATCH 135/247] first minimal stab at LAMMPS GUI

---
 cmake/CMakeLists.txt                 |   1 +
 cmake/Modules/Tools.cmake            |   6 +-
 tools/lammps-gui/.gitignore          |  73 ++++++
 tools/lammps-gui/CMakeLists.txt      |  98 ++++++++
 tools/lammps-gui/CMakeLists.txt.user | 322 +++++++++++++++++++++++++++
 tools/lammps-gui/lammpsgui.cpp       | 183 +++++++++++++++
 tools/lammps-gui/lammpsgui.h         |  43 ++++
 tools/lammps-gui/lammpsgui.ui        | 152 +++++++++++++
 tools/lammps-gui/main.cpp            |  11 +
 9 files changed, 888 insertions(+), 1 deletion(-)
 create mode 100644 tools/lammps-gui/.gitignore
 create mode 100644 tools/lammps-gui/CMakeLists.txt
 create mode 100644 tools/lammps-gui/CMakeLists.txt.user
 create mode 100644 tools/lammps-gui/lammpsgui.cpp
 create mode 100644 tools/lammps-gui/lammpsgui.h
 create mode 100644 tools/lammps-gui/lammpsgui.ui
 create mode 100644 tools/lammps-gui/main.cpp

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 88b7ec422e..604339f345 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -192,6 +192,7 @@ option(BUILD_SHARED_LIBS "Build shared library" OFF)
 option(CMAKE_POSITION_INDEPENDENT_CODE "Create object compatible with shared libraries" ON)
 option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
 option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF)
+option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF)
 
 # Support using clang-tidy for C++ files with selected options
 set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling")
diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake
index 285c5f2405..44d9a5a1db 100644
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@@ -67,4 +67,8 @@ if(BUILD_LAMMPS_SHELL)
   install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/)
 endif()
 
-
+if(BUILD_LAMMPS_GUI)
+  get_filename_component(LAMMPS_GUI_DIR ${LAMMPS_SOURCE_DIR}/../tools/lammps-gui ABSOLUTE)
+  get_filename_component(LAMMPS_GUI_BIN ${CMAKE_BINARY_DIR}/lammps-gui-build ABSOLUTE)
+  add_subdirectory(${LAMMPS_GUI_DIR} ${LAMMPS_GUI_BIN})
+endif()
diff --git a/tools/lammps-gui/.gitignore b/tools/lammps-gui/.gitignore
new file mode 100644
index 0000000000..fab7372d79
--- /dev/null
+++ b/tools/lammps-gui/.gitignore
@@ -0,0 +1,73 @@
+# This file is used to ignore files which are generated
+# ----------------------------------------------------------------------------
+
+*~
+*.autosave
+*.a
+*.core
+*.moc
+*.o
+*.obj
+*.orig
+*.rej
+*.so
+*.so.*
+*_pch.h.cpp
+*_resource.rc
+*.qm
+.#*
+*.*#
+core
+!core/
+tags
+.DS_Store
+.directory
+*.debug
+Makefile*
+*.prl
+*.app
+moc_*.cpp
+ui_*.h
+qrc_*.cpp
+Thumbs.db
+*.res
+*.rc
+/.qmake.cache
+/.qmake.stash
+
+# qtcreator generated files
+*.pro.user*
+
+# xemacs temporary files
+*.flc
+
+# Vim temporary files
+.*.swp
+
+# Visual Studio generated files
+*.ib_pdb_index
+*.idb
+*.ilk
+*.pdb
+*.sln
+*.suo
+*.vcproj
+*vcproj.*.*.user
+*.ncb
+*.sdf
+*.opensdf
+*.vcxproj
+*vcxproj.*
+
+# MinGW generated files
+*.Debug
+*.Release
+
+# Python byte code
+*.pyc
+
+# Binaries
+# --------
+*.dll
+*.exe
+
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
new file mode 100644
index 0000000000..85c07abc57
--- /dev/null
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -0,0 +1,98 @@
+cmake_minimum_required(VERSION 3.10)
+
+project(lammps-gui VERSION 0.1 LANGUAGES CXX)
+
+set(CMAKE_INCLUDE_CURRENT_DIR ON)
+
+set(CMAKE_AUTOUIC ON)
+set(CMAKE_AUTOMOC ON)
+set(CMAKE_AUTORCC ON)
+
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+# when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
+if(LAMMPS_DIR)
+  set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
+  set(LAMMPS_LIBRARY lammps)
+else()
+  # NOTE: the next line should be commented out when used outside of the LAMMPS package
+  get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
+  set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR} CACHE PATH "Location of LAMMPS headers")
+  if(NOT LAMMPS_HEADER_DIR)
+    message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR")
+  endif()
+  # find LAMMPS library
+  find_library(LAMMPS_LIBRARY
+    NAMES lammps lammps_serial
+    HINTS ${LAMMPS_HEADER_DIR}/../build ${LAMMPS_HEADER_DIR}/../build-clang ${LAMMPS_HEADER_DIR}/../build-test ${LAMMPS_HEADER_DIR}
+    REQUIRED
+  )
+  # by default, install into $HOME/.local (not /usr/local),
+  # so that no root access (and sudo) is needed
+  if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+    set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+  endif()
+  # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+  # and prints lots of pointless warnings about "unsafe" functions
+  if(MSVC)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+      add_compile_options(/Zc:__cplusplus)
+      add_compile_options(/wd4244)
+      add_compile_options(/wd4267)
+      if(LAMMPS_EXCEPTIONS)
+        add_compile_options(/EHsc)
+      endif()
+    endif()
+    add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+  endif()
+endif()
+
+find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
+find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
+
+set(PROJECT_SOURCES
+        main.cpp
+        lammpsgui.cpp
+        lammpsgui.h
+        lammpsgui.ui
+)
+
+if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
+    qt_add_executable(lammps-gui
+        MANUAL_FINALIZATION
+        ${PROJECT_SOURCES}
+    )
+# Define target properties for Android with Qt 6 as:
+#    set_property(TARGET lammps-gui APPEND PROPERTY QT_ANDROID_PACKAGE_SOURCE_DIR
+#                 ${CMAKE_CURRENT_SOURCE_DIR}/android)
+# For more information, see https://doc.qt.io/qt-6/qt-add-executable.html#target-creation
+else()
+    if(ANDROID)
+        add_library(lammps-gui SHARED
+            ${PROJECT_SOURCES}
+        )
+# Define properties for Android with Qt 5 after find_package() calls as:
+#    set(ANDROID_PACKAGE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/android")
+    else()
+        add_executable(lammps-gui
+            ${PROJECT_SOURCES}
+        )
+    endif()
+endif()
+
+target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
+target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
+target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
+
+set_target_properties(lammps-gui PROPERTIES
+    MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
+    MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION}
+    MACOSX_BUNDLE_SHORT_VERSION_STRING ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}
+    MACOSX_BUNDLE TRUE
+    WIN32_EXECUTABLE TRUE
+)
+
+if(QT_VERSION_MAJOR EQUAL 6)
+    qt_finalize_executable(lammps-gui)
+endif()
diff --git a/tools/lammps-gui/CMakeLists.txt.user b/tools/lammps-gui/CMakeLists.txt.user
new file mode 100644
index 0000000000..eaa7cf2ae6
--- /dev/null
+++ b/tools/lammps-gui/CMakeLists.txt.user
@@ -0,0 +1,322 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE QtCreatorProject>
+<!-- Written by QtCreator 7.0.2, 2023-07-24T17:46:27. -->
+<qtcreator>
+ <data>
+  <variable>EnvironmentId</variable>
+  <value type="QByteArray">{ed0d4570-2589-4771-8b12-00999b3e43be}</value>
+ </data>
+ <data>
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+  <value type="int">0</value>
+ </data>
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+   <value type="bool" key="EditorConfiguration.CamelCaseNavigation">true</value>
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+    <value type="QString" key="language">Cpp</value>
+    <valuemap type="QVariantMap" key="value">
+     <value type="QByteArray" key="CurrentPreferences">CppGlobal</value>
+    </valuemap>
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+   <valuemap type="QVariantMap" key="EditorConfiguration.CodeStyle.1">
+    <value type="QString" key="language">QmlJS</value>
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+   </valuemap>
+   <value type="int" key="ProjectExplorer.Target.DeployConfigurationCount">1</value>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.RunConfiguration.0">
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+ <data>
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+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.Updater.FileVersion</variable>
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diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
new file mode 100644
index 0000000000..b0fbd74b68
--- /dev/null
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -0,0 +1,183 @@
+#include "lammpsgui.h"
+#include "./ui_lammpsgui.h"
+#include "library.h"
+
+#include <string>
+#include <QFile>
+#include <QFileDialog>
+#include <QFont>
+#include <QTextStream>
+#include <QMessageBox>
+
+LammpsGui::LammpsGui(QWidget *parent)
+  : QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
+{
+    ui->setupUi(this);
+    this->setCentralWidget(ui->textEdit);
+    current_file.clear();
+    current_line = 0;
+    text_font.setFamily("monospace");
+    text_font.setFixedPitch(true);
+    text_font.setStyleHint(QFont::TypeWriter);
+    ui->textEdit->setCurrentFont(text_font);
+
+    connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
+    connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
+    connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
+    connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
+    connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
+    connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
+    connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
+    connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste);
+    connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
+    connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
+    connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
+    connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
+    connect(ui->actionExecute_Line, &QAction::triggered, this, &LammpsGui::run_line);
+//    connect(ui->actionAbout, &QAction::triggered, this, &LammpsGui::about);
+
+#if !QT_CONFIG(clipboard)
+    ui->actionCut->setEnabled(false);
+    ui->actionCopy->setEnabled(false);
+    ui->actionPaste->setEnabled(false);
+#endif
+}
+
+LammpsGui::~LammpsGui()
+{
+    delete ui;
+}
+
+void LammpsGui::new_document()
+{
+  current_file.clear();
+  current_line = 0;
+  ui->textEdit->setText(QString());
+  if (lammps_handle) lammps_close(lammps_handle);
+  lammps_handle = nullptr;
+}
+
+void LammpsGui::open()
+{
+    QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
+    QFile file(fileName);
+    current_file = fileName;
+    current_line = 0;
+    if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
+        return;
+    }
+    setWindowTitle(fileName);
+    QTextStream in(&file);
+    QString text = in.readAll();
+    ui->textEdit->setText(text);
+    file.close();
+}
+
+void LammpsGui::save()
+{
+    QString fileName;
+    // If we don't have a filename from before, get one.
+    if (current_file.isEmpty()) {
+        fileName = QFileDialog::getSaveFileName(this, "Save");
+        current_file = fileName;
+    } else {
+        fileName = current_file;
+    }
+    QFile file(fileName);
+    if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        return;
+    }
+    setWindowTitle(fileName);
+    QTextStream out(&file);
+    QString text = ui->textEdit->toPlainText();
+    out << text;
+    file.close();
+}
+
+void LammpsGui::save_as()
+{
+    QString fileName = QFileDialog::getSaveFileName(this, "Save as");
+    QFile file(fileName);
+
+    if (!file.open(QFile::WriteOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        return;
+    }
+    current_file = fileName;
+    setWindowTitle(fileName);
+    QTextStream out(&file);
+    QString text = ui->textEdit->toPlainText();
+    out << text;
+    file.close();
+}
+
+void LammpsGui::quit()
+{
+  if (lammps_handle) {
+    lammps_close(lammps_handle);
+    lammps_mpi_finalize();
+    lammps_kokkos_finalize();
+    lammps_python_finalize();
+  } 
+  QCoreApplication::quit();
+}
+
+void LammpsGui::copy()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->copy();
+#endif
+}
+
+void LammpsGui::cut()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->cut();
+#endif
+}
+
+void LammpsGui::paste()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->paste();
+#endif
+}
+
+void LammpsGui::undo()
+{
+     ui->textEdit->undo();
+}
+
+void LammpsGui::redo()
+{
+    ui->textEdit->redo();
+}
+
+void LammpsGui::run_buffer()
+{
+  clear();
+  if (!lammps_handle) lammps_handle = lammps_open_no_mpi(0, nullptr, nullptr);
+  if (!lammps_handle) return;
+  std::string buffer = ui->textEdit->toPlainText().toStdString();
+  lammps_commands_string(lammps_handle, buffer.c_str());
+}
+
+void LammpsGui::run_line()
+{
+  // dummy
+}
+
+void LammpsGui::clear()
+{
+  if (lammps_handle) {
+    lammps_command(lammps_handle, "clear");
+    current_line = 0;
+  }
+}
+
+void LammpsGui::about()
+{
+  // dummy
+}
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
new file mode 100644
index 0000000000..d56a981ddf
--- /dev/null
+++ b/tools/lammps-gui/lammpsgui.h
@@ -0,0 +1,43 @@
+#ifndef LAMMPSGUI_H
+#define LAMMPSGUI_H
+
+#include <QMainWindow>
+#include <QFont>
+#include <QString>
+
+QT_BEGIN_NAMESPACE
+namespace Ui { class LammpsGui; }
+QT_END_NAMESPACE
+
+class LammpsGui : public QMainWindow
+{
+    Q_OBJECT
+
+public:
+    LammpsGui(QWidget *parent = nullptr);
+    ~LammpsGui();
+
+private slots:
+    void new_document();
+    void open();
+    void save();
+    void save_as();
+    void quit();
+    void copy();
+    void cut();
+    void paste();
+    void undo();
+    void redo();
+    void clear();
+    void run_buffer();
+    void run_line();
+    void about();
+
+private:
+    Ui::LammpsGui *ui;
+    QString current_file;
+    QFont text_font;
+    int current_line;
+    void *lammps_handle;
+};
+#endif // LAMMPSGUI_H
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
new file mode 100644
index 0000000000..6ea0351cce
--- /dev/null
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -0,0 +1,152 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>LammpsGui</class>
+ <widget class="QMainWindow" name="LammpsGui">
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>800</width>
+    <height>600</height>
+   </rect>
+  </property>
+  <property name="windowTitle">
+   <string>LammpsGui</string>
+  </property>
+  <widget class="QWidget" name="centralwidget">
+   <widget class="QWidget" name="verticalLayoutWidget">
+    <property name="geometry">
+     <rect>
+      <x>0</x>
+      <y>40</y>
+      <width>741</width>
+      <height>381</height>
+     </rect>
+    </property>
+    <layout class="QVBoxLayout" name="verticalLayout">
+     <item>
+      <widget class="QTextEdit" name="textEdit"/>
+     </item>
+    </layout>
+   </widget>
+  </widget>
+  <widget class="QMenuBar" name="menubar">
+   <property name="geometry">
+    <rect>
+     <x>0</x>
+     <y>0</y>
+     <width>800</width>
+     <height>23</height>
+    </rect>
+   </property>
+   <widget class="QMenu" name="menuFile">
+    <property name="title">
+     <string>File</string>
+    </property>
+    <addaction name="actionNew"/>
+    <addaction name="actionOpen"/>
+    <addaction name="separator"/>
+    <addaction name="actionSave"/>
+    <addaction name="actionSave_As"/>
+    <addaction name="separator"/>
+    <addaction name="actionQuit"/>
+   </widget>
+   <widget class="QMenu" name="menuEdit">
+    <property name="title">
+     <string>Edit</string>
+    </property>
+    <addaction name="actionUndo"/>
+    <addaction name="actionRedo"/>
+    <addaction name="separator"/>
+    <addaction name="actionCopy"/>
+    <addaction name="actionCut"/>
+    <addaction name="actionPaste"/>
+   </widget>
+   <widget class="QMenu" name="menuRun">
+    <property name="title">
+     <string>Run</string>
+    </property>
+    <addaction name="actionClear"/>
+    <addaction name="actionRun_Buffer"/>
+    <addaction name="actionExecute_Line"/>
+   </widget>
+   <widget class="QMenu" name="menuAbout">
+    <property name="title">
+     <string>About</string>
+    </property>
+   </widget>
+   <addaction name="menuFile"/>
+   <addaction name="menuEdit"/>
+   <addaction name="menuRun"/>
+   <addaction name="menuAbout"/>
+  </widget>
+  <widget class="QStatusBar" name="statusbar"/>
+  <action name="actionNew">
+   <property name="text">
+    <string>New</string>
+   </property>
+  </action>
+  <action name="actionOpen">
+   <property name="text">
+    <string>Open</string>
+   </property>
+  </action>
+  <action name="actionSave">
+   <property name="text">
+    <string>Save</string>
+   </property>
+  </action>
+  <action name="actionSave_As">
+   <property name="text">
+    <string>Save As</string>
+   </property>
+  </action>
+  <action name="actionQuit">
+   <property name="text">
+    <string>Quit</string>
+   </property>
+  </action>
+  <action name="actionCut">
+   <property name="text">
+    <string>Cut</string>
+   </property>
+  </action>
+  <action name="actionCopy">
+   <property name="text">
+    <string>Copy</string>
+   </property>
+  </action>
+  <action name="actionPaste">
+   <property name="text">
+    <string>Paste</string>
+   </property>
+  </action>
+  <action name="actionUndo">
+   <property name="text">
+    <string>Undo</string>
+   </property>
+  </action>
+  <action name="actionRedo">
+   <property name="text">
+    <string>Redo</string>
+   </property>
+  </action>
+  <action name="actionClear">
+   <property name="text">
+    <string>Clear</string>
+   </property>
+  </action>
+  <action name="actionRun_Buffer">
+   <property name="text">
+    <string>Execute Buffer</string>
+   </property>
+  </action>
+  <action name="actionExecute_Line">
+   <property name="text">
+    <string>Execute Line</string>
+   </property>
+  </action>
+ </widget>
+ <resources/>
+ <connections/>
+</ui>
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
new file mode 100644
index 0000000000..7ee8f9150f
--- /dev/null
+++ b/tools/lammps-gui/main.cpp
@@ -0,0 +1,11 @@
+#include "lammpsgui.h"
+
+#include <QApplication>
+
+int main(int argc, char *argv[])
+{
+    QApplication a(argc, argv);
+    LammpsGui w;
+    w.show();
+    return a.exec();
+}

From a49a1b644e3f811cf151f7da62f6d2763dd8f724 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 00:13:53 -0400
Subject: [PATCH 136/247] update main widget to CodeEditor with line numbers
 and highlight. Open file from command line.

---
 tools/lammps-gui/.clang-format      |  23 ++++++
 tools/lammps-gui/CMakeLists.txt     |  11 ++-
 tools/lammps-gui/codeeditor.cpp     | 102 ++++++++++++++++++++++++
 tools/lammps-gui/codeeditor.h       |  40 ++++++++++
 tools/lammps-gui/lammpsgui.cpp      | 119 +++++++++++++++++-----------
 tools/lammps-gui/lammpsgui.h        |  30 +++++--
 tools/lammps-gui/lammpsgui.ui       |   2 +-
 tools/lammps-gui/linenumberarea.cpp |  58 ++++++++++++++
 tools/lammps-gui/linenumberarea.h   |  38 +++++++++
 tools/lammps-gui/main.cpp           |   6 +-
 10 files changed, 371 insertions(+), 58 deletions(-)
 create mode 100644 tools/lammps-gui/.clang-format
 create mode 100644 tools/lammps-gui/codeeditor.cpp
 create mode 100644 tools/lammps-gui/codeeditor.h
 create mode 100644 tools/lammps-gui/linenumberarea.cpp
 create mode 100644 tools/lammps-gui/linenumberarea.h

diff --git a/tools/lammps-gui/.clang-format b/tools/lammps-gui/.clang-format
new file mode 100644
index 0000000000..4e4dd24ed7
--- /dev/null
+++ b/tools/lammps-gui/.clang-format
@@ -0,0 +1,23 @@
+---
+Language:        Cpp
+BasedOnStyle:  LLVM
+AccessModifierOffset: -4
+AlignConsecutiveAssignments: true
+AlignEscapedNewlines: Left
+AllowShortFunctionsOnASingleLine: Inline
+AllowShortLambdasOnASingleLine: None
+AllowShortIfStatementsOnASingleLine: WithoutElse
+BraceWrapping:
+  AfterFunction:   true
+BreakBeforeBraces: Custom
+BreakInheritanceList: AfterColon
+BreakConstructorInitializers: AfterColon
+ColumnLimit:     80
+IndentCaseLabels: true
+IndentWidth:     4
+ObjCBlockIndentWidth: 4
+PenaltyBreakAssignment: 4
+Standard:        Cpp11
+TabWidth:        4
+UseTab:          Never
+...
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 85c07abc57..1e724671a1 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -52,10 +52,13 @@ find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
 find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
 
 set(PROJECT_SOURCES
-        main.cpp
-        lammpsgui.cpp
-        lammpsgui.h
-        lammpsgui.ui
+  main.cpp
+  codeeditor.cpp
+  codeeditor.h
+  linenumberarea.h
+  lammpsgui.cpp
+  lammpsgui.h
+  lammpsgui.ui
 )
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
new file mode 100644
index 0000000000..36a56ec54f
--- /dev/null
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -0,0 +1,102 @@
+#include "codeeditor.h"
+#include "linenumberarea.h"
+
+#include <QPainter>
+#include <QTextBlock>
+
+CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent)
+{
+    lineNumberArea = new LineNumberArea(this);
+
+    connect(this, &CodeEditor::blockCountChanged, this,
+            &CodeEditor::updateLineNumberAreaWidth);
+    connect(this, &CodeEditor::updateRequest, this,
+            &CodeEditor::updateLineNumberArea);
+    connect(this, &CodeEditor::cursorPositionChanged, this,
+            &CodeEditor::highlightCurrentLine);
+
+    updateLineNumberAreaWidth(0);
+    highlightCurrentLine();
+}
+
+int CodeEditor::lineNumberAreaWidth()
+{
+    int digits = 1;
+    int max    = qMax(1, blockCount());
+    while (max >= 10) {
+        max /= 10;
+        ++digits;
+    }
+
+    int space = 3 + fontMetrics().horizontalAdvance(QLatin1Char('9')) * digits;
+
+    return space;
+}
+
+void CodeEditor::updateLineNumberAreaWidth(int /* newBlockCount */)
+{
+    setViewportMargins(lineNumberAreaWidth(), 0, 0, 0);
+}
+
+void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
+{
+    if (dy)
+        lineNumberArea->scroll(0, dy);
+    else
+        lineNumberArea->update(0, rect.y(), lineNumberArea->width(),
+                               rect.height());
+
+    if (rect.contains(viewport()->rect())) updateLineNumberAreaWidth(0);
+}
+
+void CodeEditor::resizeEvent(QResizeEvent *e)
+{
+    QPlainTextEdit::resizeEvent(e);
+
+    QRect cr = contentsRect();
+    lineNumberArea->setGeometry(
+        QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
+}
+
+void CodeEditor::highlightCurrentLine()
+{
+    QList<QTextEdit::ExtraSelection> extraSelections;
+
+    if (!isReadOnly()) {
+        QTextEdit::ExtraSelection selection;
+
+        QColor lineColor = QColor(Qt::yellow).lighter(160);
+
+        selection.format.setBackground(lineColor);
+        selection.format.setProperty(QTextFormat::FullWidthSelection, true);
+        selection.cursor = textCursor();
+        selection.cursor.clearSelection();
+        extraSelections.append(selection);
+    }
+
+    setExtraSelections(extraSelections);
+}
+
+void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event)
+{
+    QPainter painter(lineNumberArea);
+    painter.fillRect(event->rect(), Qt::lightGray);
+    QTextBlock block = firstVisibleBlock();
+    int blockNumber  = block.blockNumber();
+    int top =
+        qRound(blockBoundingGeometry(block).translated(contentOffset()).top());
+    int bottom = top + qRound(blockBoundingRect(block).height());
+    while (block.isValid() && top <= event->rect().bottom()) {
+        if (block.isVisible() && bottom >= event->rect().top()) {
+            QString number = QString::number(blockNumber + 1);
+            painter.setPen(Qt::black);
+            painter.drawText(0, top, lineNumberArea->width(),
+                             fontMetrics().height(), Qt::AlignRight, number);
+        }
+
+        block  = block.next();
+        top    = bottom;
+        bottom = top + qRound(blockBoundingRect(block).height());
+        ++blockNumber;
+    }
+}
diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h
new file mode 100644
index 0000000000..745a09ac10
--- /dev/null
+++ b/tools/lammps-gui/codeeditor.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef CODEEDITOR_H
+#define CODEEDITOR_H
+
+#include <QPlainTextEdit>
+
+class CodeEditor : public QPlainTextEdit {
+    Q_OBJECT
+
+public:
+    CodeEditor(QWidget *parent = nullptr);
+
+    void lineNumberAreaPaintEvent(QPaintEvent *event);
+    int lineNumberAreaWidth();
+
+protected:
+    void resizeEvent(QResizeEvent *event) override;
+
+private slots:
+    void updateLineNumberAreaWidth(int newBlockCount);
+    void highlightCurrentLine();
+    void updateLineNumberArea(const QRect &rect, int dy);
+
+private:
+    QWidget *lineNumberArea;
+};
+
+#endif
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index b0fbd74b68..63900b4e9c 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -1,25 +1,26 @@
 #include "lammpsgui.h"
-#include "./ui_lammpsgui.h"
-#include "library.h"
+#include "ui_lammpsgui.h"
 
-#include <string>
-#include <QFile>
 #include <QFileDialog>
 #include <QFont>
-#include <QTextStream>
 #include <QMessageBox>
+#include <QTextStream>
+#include <string>
 
-LammpsGui::LammpsGui(QWidget *parent)
-  : QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
+#include "library.h"
+
+LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
+    QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
     current_file.clear();
-    current_line = 0;
+
+    QFont text_font;
     text_font.setFamily("monospace");
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
-    ui->textEdit->setCurrentFont(text_font);
+    ui->textEdit->document()->setDefaultFont(text_font);
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
@@ -32,15 +33,23 @@ LammpsGui::LammpsGui(QWidget *parent)
     connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
-    connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
-    connect(ui->actionExecute_Line, &QAction::triggered, this, &LammpsGui::run_line);
-//    connect(ui->actionAbout, &QAction::triggered, this, &LammpsGui::about);
+    connect(ui->actionRun_Buffer, &QAction::triggered, this,
+            &LammpsGui::run_buffer);
+    connect(ui->actionExecute_Line, &QAction::triggered, this,
+            &LammpsGui::run_line);
+    //    connect(ui->actionAbout, &QAction::triggered, this,
+    //    &LammpsGui::about);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
     ui->actionCopy->setEnabled(false);
     ui->actionPaste->setEnabled(false);
 #endif
+
+    if (filename)
+        open_file(filename);
+    else
+        setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
 
 LammpsGui::~LammpsGui()
@@ -50,27 +59,33 @@ LammpsGui::~LammpsGui()
 
 void LammpsGui::new_document()
 {
-  current_file.clear();
-  current_line = 0;
-  ui->textEdit->setText(QString());
-  if (lammps_handle) lammps_close(lammps_handle);
-  lammps_handle = nullptr;
+    current_file.clear();
+    ui->textEdit->document()->setPlainText(QString());
+    if (lammps_handle) lammps_close(lammps_handle);
+    lammps_handle = nullptr;
+    setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
 
 void LammpsGui::open()
 {
     QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
+    open_file(fileName);
+}
+
+void LammpsGui::open_file(const QString &fileName)
+{
     QFile file(fileName);
     current_file = fileName;
-    current_line = 0;
     if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot open file: " + file.errorString());
         return;
     }
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream in(&file);
     QString text = in.readAll();
-    ui->textEdit->setText(text);
+    ui->textEdit->document()->setPlainText(text);
+    ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
     file.close();
 }
 
@@ -79,17 +94,18 @@ void LammpsGui::save()
     QString fileName;
     // If we don't have a filename from before, get one.
     if (current_file.isEmpty()) {
-        fileName = QFileDialog::getSaveFileName(this, "Save");
+        fileName     = QFileDialog::getSaveFileName(this, "Save");
         current_file = fileName;
     } else {
         fileName = current_file;
     }
     QFile file(fileName);
     if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot save file: " + file.errorString());
         return;
     }
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;
@@ -102,11 +118,12 @@ void LammpsGui::save_as()
     QFile file(fileName);
 
     if (!file.open(QFile::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot save file: " + file.errorString());
         return;
     }
     current_file = fileName;
-    setWindowTitle(fileName);
+    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;
@@ -115,13 +132,13 @@ void LammpsGui::save_as()
 
 void LammpsGui::quit()
 {
-  if (lammps_handle) {
-    lammps_close(lammps_handle);
-    lammps_mpi_finalize();
-    lammps_kokkos_finalize();
-    lammps_python_finalize();
-  } 
-  QCoreApplication::quit();
+    if (lammps_handle) {
+        lammps_close(lammps_handle);
+        lammps_mpi_finalize();
+        lammps_kokkos_finalize();
+        lammps_python_finalize();
+    }
+    QCoreApplication::quit();
 }
 
 void LammpsGui::copy()
@@ -147,7 +164,7 @@ void LammpsGui::paste()
 
 void LammpsGui::undo()
 {
-     ui->textEdit->undo();
+    ui->textEdit->undo();
 }
 
 void LammpsGui::redo()
@@ -157,27 +174,39 @@ void LammpsGui::redo()
 
 void LammpsGui::run_buffer()
 {
-  clear();
-  if (!lammps_handle) lammps_handle = lammps_open_no_mpi(0, nullptr, nullptr);
-  if (!lammps_handle) return;
-  std::string buffer = ui->textEdit->toPlainText().toStdString();
-  lammps_commands_string(lammps_handle, buffer.c_str());
+    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
+    int nargs    = sizeof(args) / sizeof(char *);
+
+    clear();
+    if (!lammps_handle)
+        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
+    if (!lammps_handle) return;
+    std::string buffer = ui->textEdit->toPlainText().toStdString();
+    lammps_commands_string(lammps_handle, buffer.c_str());
 }
 
 void LammpsGui::run_line()
 {
-  // dummy
+    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
+    int nargs    = sizeof(args) / sizeof(char *);
+
+    if (!lammps_handle)
+        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
+    if (!lammps_handle) return;
+
+    //    std::string buffer = ui->textEdit->toPlainText().toStdString();
+    //    lammps_commands_string(lammps_handle, buffer.c_str());
 }
 
 void LammpsGui::clear()
 {
-  if (lammps_handle) {
-    lammps_command(lammps_handle, "clear");
-    current_line = 0;
-  }
+    if (lammps_handle) {
+        lammps_command(lammps_handle, "clear");
+    }
+    ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
 void LammpsGui::about()
 {
-  // dummy
+    // dummy
 }
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index d56a981ddf..be9c6e900f 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -1,22 +1,38 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #ifndef LAMMPSGUI_H
 #define LAMMPSGUI_H
 
 #include <QMainWindow>
-#include <QFont>
 #include <QString>
 
 QT_BEGIN_NAMESPACE
-namespace Ui { class LammpsGui; }
+namespace Ui {
+class LammpsGui;
+}
 QT_END_NAMESPACE
 
-class LammpsGui : public QMainWindow
-{
+class LammpsGui : public QMainWindow {
     Q_OBJECT
 
 public:
-    LammpsGui(QWidget *parent = nullptr);
+    LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr);
     ~LammpsGui();
 
+protected:
+    void open_file(const QString &filename);
+
 private slots:
     void new_document();
     void open();
@@ -35,9 +51,9 @@ private slots:
 
 private:
     Ui::LammpsGui *ui;
+
     QString current_file;
-    QFont text_font;
-    int current_line;
     void *lammps_handle;
 };
+
 #endif // LAMMPSGUI_H
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 6ea0351cce..1aa560e979 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,7 +25,7 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="QTextEdit" name="textEdit"/>
+      <widget class="CodeEditor" name="textEdit"/>
      </item>
     </layout>
    </widget>
diff --git a/tools/lammps-gui/linenumberarea.cpp b/tools/lammps-gui/linenumberarea.cpp
new file mode 100644
index 0000000000..38c45bb493
--- /dev/null
+++ b/tools/lammps-gui/linenumberarea.cpp
@@ -0,0 +1,58 @@
+#include "codeeditor.h"
+
+int CodeEditor::lineNumberAreaWidth()
+{
+    int digits = 1;
+    int max = qMax(1, blockCount());
+    while (max >= 10) {
+        max /= 10;
+        ++digits;
+    }
+
+    int space = 3 + fontMetrics().horizontalAdvance(QLatin1Char('9')) * digits;
+
+    return space;
+}
+
+void CodeEditor::updateLineNumberAreaWidth(int /* newBlockCount */)
+{
+    setViewportMargins(lineNumberAreaWidth(), 0, 0, 0);
+}
+
+void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
+{
+    if (dy)
+        lineNumberArea->scroll(0, dy);
+    else
+        lineNumberArea->update(0, rect.y(), lineNumberArea->width(), rect.height());
+
+    if (rect.contains(viewport()->rect()))
+        updateLineNumberAreaWidth(0);
+}
+
+void CodeEditor::resizeEvent(QResizeEvent *e)
+{
+    QTextEdit::resizeEvent(e);
+
+    QRect cr = contentsRect();
+    lineNumberArea->setGeometry(QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
+}
+
+void CodeEditor::highlightCurrentLine()
+{
+    QList<QTextEdit::ExtraSelection> extraSelections;
+
+    if (!isReadOnly()) {
+        QTextEdit::ExtraSelection selection;
+
+        QColor lineColor = QColor(Qt::yellow).lighter(160);
+
+        selection.format.setBackground(lineColor);
+        selection.format.setProperty(QTextFormat::FullWidthSelection, true);
+        selection.cursor = textCursor();
+        selection.cursor.clearSelection();
+        extraSelections.append(selection);
+    }
+
+    setExtraSelections(extraSelections);
+}
diff --git a/tools/lammps-gui/linenumberarea.h b/tools/lammps-gui/linenumberarea.h
new file mode 100644
index 0000000000..2af6e6f4bb
--- /dev/null
+++ b/tools/lammps-gui/linenumberarea.h
@@ -0,0 +1,38 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LINENUMBERAREA_H
+#define LINENUMBERAREA_H
+
+#include "codeeditor.h"
+#include <QWidget>
+
+class LineNumberArea : public QWidget {
+public:
+    LineNumberArea(CodeEditor *editor) : QWidget(editor), codeEditor(editor) {}
+
+    QSize sizeHint() const override
+    {
+        return QSize(codeEditor->lineNumberAreaWidth(), 0);
+    }
+
+protected:
+    void paintEvent(QPaintEvent *event) override
+    {
+        codeEditor->lineNumberAreaPaintEvent(event);
+    }
+
+private:
+    CodeEditor *codeEditor;
+};
+#endif
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index 7ee8f9150f..7e13017eaf 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -5,7 +5,11 @@
 int main(int argc, char *argv[])
 {
     QApplication a(argc, argv);
-    LammpsGui w;
+
+    const char *infile = nullptr;
+    if (argc > 1) infile = argv[1];
+
+    LammpsGui w(nullptr, infile);
     w.show();
     return a.exec();
 }

From 908e925b8f29ee96b77ff55f02da54e351ad8951 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 00:39:47 -0400
Subject: [PATCH 137/247] add minimal about dialogs

---
 tools/lammps-gui/lammpsgui.cpp | 22 +++++++++++++++++++---
 tools/lammps-gui/lammpsgui.h   |  1 +
 tools/lammps-gui/lammpsgui.ui  | 23 +++++++++++++++++++++--
 3 files changed, 41 insertions(+), 5 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 63900b4e9c..7af97e9092 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -37,8 +37,10 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
             &LammpsGui::run_buffer);
     connect(ui->actionExecute_Line, &QAction::triggered, this,
             &LammpsGui::run_line);
-    //    connect(ui->actionAbout, &QAction::triggered, this,
-    //    &LammpsGui::about);
+    connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this,
+            &LammpsGui::about);
+    connect(ui->actionLAMMPS_Info, &QAction::triggered, this,
+            &LammpsGui::about_lammps);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
@@ -206,7 +208,21 @@ void LammpsGui::clear()
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
+void LammpsGui::about_lammps()
+{
+    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
+    int nargs    = sizeof(args) / sizeof(char *);
+
+    if (!lammps_handle)
+        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
+
+    std::string version = "LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
+    QString lammps_info(version.c_str());
+    QMessageBox::information(this, "About LAMMPS", lammps_info);
+}
+
 void LammpsGui::about()
 {
-    // dummy
+    QMessageBox::information(this, "About LAMMPS-GUI",
+                             "This is LAMMPS-GUI version 0.1");
 }
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index be9c6e900f..532ece6868 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -48,6 +48,7 @@ private slots:
     void run_buffer();
     void run_line();
     void about();
+    void about_lammps();
 
 private:
     Ui::LammpsGui *ui;
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 1aa560e979..fe6020ba52 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,7 +25,7 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="CodeEditor" name="textEdit"/>
+      <widget class="CodeEditor" name="textEdit" native="true"/>
      </item>
     </layout>
    </widget>
@@ -36,7 +36,7 @@
      <x>0</x>
      <y>0</y>
      <width>800</width>
-     <height>23</height>
+     <height>24</height>
     </rect>
    </property>
    <widget class="QMenu" name="menuFile">
@@ -74,6 +74,8 @@
     <property name="title">
      <string>About</string>
     </property>
+    <addaction name="actionAbout_LAMMPS_GUI"/>
+    <addaction name="actionLAMMPS_Info"/>
    </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
@@ -146,7 +148,24 @@
     <string>Execute Line</string>
    </property>
   </action>
+  <action name="actionAbout_LAMMPS_GUI">
+   <property name="text">
+    <string>About LAMMPS-GUI</string>
+   </property>
+  </action>
+  <action name="actionLAMMPS_Info">
+   <property name="text">
+    <string>LAMMPS Info</string>
+   </property>
+  </action>
  </widget>
+ <customwidgets>
+  <customwidget>
+   <class>CodeEditor</class>
+   <extends>QWidget</extends>
+   <header>codeeditor.h</header>
+  </customwidget>
+ </customwidgets>
  <resources/>
  <connections/>
 </ui>

From a402d2c6d89dfa5ebd26a047bff2b69a992d379a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 10:16:20 -0400
Subject: [PATCH 138/247] simplify, move redundant operations to functions,
 update coding style

---
 tools/lammps-gui/.clang-format      |   2 +-
 tools/lammps-gui/codeeditor.cpp     |  28 ++++----
 tools/lammps-gui/codeeditor.h       |   3 +
 tools/lammps-gui/lammpsgui.cpp      | 107 +++++++++++-----------------
 tools/lammps-gui/lammpsgui.h        |   8 ++-
 tools/lammps-gui/lammpsgui.ui       |  22 +-----
 tools/lammps-gui/linenumberarea.cpp |  58 ---------------
 tools/lammps-gui/linenumberarea.h   |   3 +
 tools/lammps-gui/main.cpp           |   4 ++
 9 files changed, 74 insertions(+), 161 deletions(-)
 delete mode 100644 tools/lammps-gui/linenumberarea.cpp

diff --git a/tools/lammps-gui/.clang-format b/tools/lammps-gui/.clang-format
index 4e4dd24ed7..cb352b37f5 100644
--- a/tools/lammps-gui/.clang-format
+++ b/tools/lammps-gui/.clang-format
@@ -12,7 +12,7 @@ BraceWrapping:
 BreakBeforeBraces: Custom
 BreakInheritanceList: AfterColon
 BreakConstructorInitializers: AfterColon
-ColumnLimit:     80
+ColumnLimit:     100
 IndentCaseLabels: true
 IndentWidth:     4
 ObjCBlockIndentWidth: 4
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 36a56ec54f..8e03497422 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -8,12 +8,9 @@ CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent)
 {
     lineNumberArea = new LineNumberArea(this);
 
-    connect(this, &CodeEditor::blockCountChanged, this,
-            &CodeEditor::updateLineNumberAreaWidth);
-    connect(this, &CodeEditor::updateRequest, this,
-            &CodeEditor::updateLineNumberArea);
-    connect(this, &CodeEditor::cursorPositionChanged, this,
-            &CodeEditor::highlightCurrentLine);
+    connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth);
+    connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea);
+    connect(this, &CodeEditor::cursorPositionChanged, this, &CodeEditor::highlightCurrentLine);
 
     updateLineNumberAreaWidth(0);
     highlightCurrentLine();
@@ -43,8 +40,7 @@ void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
     if (dy)
         lineNumberArea->scroll(0, dy);
     else
-        lineNumberArea->update(0, rect.y(), lineNumberArea->width(),
-                               rect.height());
+        lineNumberArea->update(0, rect.y(), lineNumberArea->width(), rect.height());
 
     if (rect.contains(viewport()->rect())) updateLineNumberAreaWidth(0);
 }
@@ -54,8 +50,7 @@ void CodeEditor::resizeEvent(QResizeEvent *e)
     QPlainTextEdit::resizeEvent(e);
 
     QRect cr = contentsRect();
-    lineNumberArea->setGeometry(
-        QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
+    lineNumberArea->setGeometry(QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
 }
 
 void CodeEditor::highlightCurrentLine()
@@ -83,15 +78,14 @@ void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event)
     painter.fillRect(event->rect(), Qt::lightGray);
     QTextBlock block = firstVisibleBlock();
     int blockNumber  = block.blockNumber();
-    int top =
-        qRound(blockBoundingGeometry(block).translated(contentOffset()).top());
-    int bottom = top + qRound(blockBoundingRect(block).height());
+    int top          = qRound(blockBoundingGeometry(block).translated(contentOffset()).top());
+    int bottom       = top + qRound(blockBoundingRect(block).height());
     while (block.isValid() && top <= event->rect().bottom()) {
         if (block.isVisible() && bottom >= event->rect().top()) {
             QString number = QString::number(blockNumber + 1);
             painter.setPen(Qt::black);
-            painter.drawText(0, top, lineNumberArea->width(),
-                             fontMetrics().height(), Qt::AlignRight, number);
+            painter.drawText(0, top, lineNumberArea->width(), fontMetrics().height(),
+                             Qt::AlignRight, number);
         }
 
         block  = block.next();
@@ -100,3 +94,7 @@ void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event)
         ++blockNumber;
     }
 }
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h
index 745a09ac10..c501e8771c 100644
--- a/tools/lammps-gui/codeeditor.h
+++ b/tools/lammps-gui/codeeditor.h
@@ -38,3 +38,6 @@ private:
 };
 
 #endif
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 7af97e9092..3711d6a9e4 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -2,6 +2,7 @@
 #include "ui_lammpsgui.h"
 
 #include <QFileDialog>
+#include <QFileInfo>
 #include <QFont>
 #include <QMessageBox>
 #include <QTextStream>
@@ -33,14 +34,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
-    connect(ui->actionRun_Buffer, &QAction::triggered, this,
-            &LammpsGui::run_buffer);
-    connect(ui->actionExecute_Line, &QAction::triggered, this,
-            &LammpsGui::run_line);
-    connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this,
-            &LammpsGui::about);
-    connect(ui->actionLAMMPS_Info, &QAction::triggered, this,
-            &LammpsGui::about_lammps);
+    connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
+    connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
@@ -74,13 +69,17 @@ void LammpsGui::open()
     open_file(fileName);
 }
 
+// open file and switch CWD to path of file
 void LammpsGui::open_file(const QString &fileName)
 {
+
     QFile file(fileName);
-    current_file = fileName;
+    QFileInfo path(file);
+    current_file = path.fileName();
+    current_dir  = path.absolutePath();
+    QDir::setCurrent(current_dir);
     if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning",
-                             "Cannot open file: " + file.errorString());
+        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
         return;
     }
     setWindowTitle(QString("LAMMPS-GUI - " + fileName));
@@ -91,20 +90,13 @@ void LammpsGui::open_file(const QString &fileName)
     file.close();
 }
 
-void LammpsGui::save()
+void LammpsGui::write_file(const QString &fileName)
 {
-    QString fileName;
-    // If we don't have a filename from before, get one.
-    if (current_file.isEmpty()) {
-        fileName     = QFileDialog::getSaveFileName(this, "Save");
-        current_file = fileName;
-    } else {
-        fileName = current_file;
-    }
     QFile file(fileName);
+    QFileInfo path(file);
+    current_file = path.fileName();
     if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning",
-                             "Cannot save file: " + file.errorString());
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
         return;
     }
     setWindowTitle(QString("LAMMPS-GUI - " + fileName));
@@ -114,22 +106,19 @@ void LammpsGui::save()
     file.close();
 }
 
+void LammpsGui::save()
+{
+    QString fileName = current_file;
+    // If we don't have a filename from before, get one.
+    if (fileName.isEmpty()) fileName = QFileDialog::getSaveFileName(this, "Save");
+
+    write_file(fileName);
+}
+
 void LammpsGui::save_as()
 {
     QString fileName = QFileDialog::getSaveFileName(this, "Save as");
-    QFile file(fileName);
-
-    if (!file.open(QFile::WriteOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning",
-                             "Cannot save file: " + file.errorString());
-        return;
-    }
-    current_file = fileName;
-    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
-    QTextStream out(&file);
-    QString text = ui->textEdit->toPlainText();
-    out << text;
-    file.close();
+    write_file(fileName);
 }
 
 void LammpsGui::quit()
@@ -176,30 +165,13 @@ void LammpsGui::redo()
 
 void LammpsGui::run_buffer()
 {
-    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
-    int nargs    = sizeof(args) / sizeof(char *);
-
-    clear();
-    if (!lammps_handle)
-        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
+    start_lammps();
     if (!lammps_handle) return;
+    clear();
     std::string buffer = ui->textEdit->toPlainText().toStdString();
     lammps_commands_string(lammps_handle, buffer.c_str());
 }
 
-void LammpsGui::run_line()
-{
-    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
-    int nargs    = sizeof(args) / sizeof(char *);
-
-    if (!lammps_handle)
-        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
-    if (!lammps_handle) return;
-
-    //    std::string buffer = ui->textEdit->toPlainText().toStdString();
-    //    lammps_commands_string(lammps_handle, buffer.c_str());
-}
-
 void LammpsGui::clear()
 {
     if (lammps_handle) {
@@ -208,21 +180,26 @@ void LammpsGui::clear()
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
-void LammpsGui::about_lammps()
+void LammpsGui::about()
+{
+    start_lammps();
+
+    std::string version = "This is LAMMPS-GUI version 0.1\n";
+    if (lammps_handle) version += "LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
+    QMessageBox::information(this, "About LAMMPS-GUI", version.c_str());
+}
+
+void LammpsGui::start_lammps()
 {
     char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
     int nargs    = sizeof(args) / sizeof(char *);
 
+    // Create LAMMPS instance if not already present
+    if (!lammps_handle) lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
     if (!lammps_handle)
-        lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
-
-    std::string version = "LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
-    QString lammps_info(version.c_str());
-    QMessageBox::information(this, "About LAMMPS", lammps_info);
+        QMessageBox::warning(this, "LAMMPS Error", "Internal error launching LAMMPS");
 }
 
-void LammpsGui::about()
-{
-    QMessageBox::information(this, "About LAMMPS-GUI",
-                             "This is LAMMPS-GUI version 0.1");
-}
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 532ece6868..b591161581 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -32,6 +32,8 @@ public:
 
 protected:
     void open_file(const QString &filename);
+    void write_file(const QString &filename);
+    void start_lammps();
 
 private slots:
     void new_document();
@@ -46,15 +48,17 @@ private slots:
     void redo();
     void clear();
     void run_buffer();
-    void run_line();
     void about();
-    void about_lammps();
 
 private:
     Ui::LammpsGui *ui;
 
     QString current_file;
+    QString current_dir;
     void *lammps_handle;
 };
 
 #endif // LAMMPSGUI_H
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index fe6020ba52..9fcb18016e 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -68,19 +68,11 @@
     </property>
     <addaction name="actionClear"/>
     <addaction name="actionRun_Buffer"/>
-    <addaction name="actionExecute_Line"/>
-   </widget>
-   <widget class="QMenu" name="menuAbout">
-    <property name="title">
-     <string>About</string>
-    </property>
-    <addaction name="actionAbout_LAMMPS_GUI"/>
-    <addaction name="actionLAMMPS_Info"/>
    </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
    <addaction name="menuRun"/>
-   <addaction name="menuAbout"/>
+   <addaction name="actionAbout_LAMMPS_GUI"/>
   </widget>
   <widget class="QStatusBar" name="statusbar"/>
   <action name="actionNew">
@@ -143,19 +135,9 @@
     <string>Execute Buffer</string>
    </property>
   </action>
-  <action name="actionExecute_Line">
-   <property name="text">
-    <string>Execute Line</string>
-   </property>
-  </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="text">
-    <string>About LAMMPS-GUI</string>
-   </property>
-  </action>
-  <action name="actionLAMMPS_Info">
-   <property name="text">
-    <string>LAMMPS Info</string>
+    <string>About</string>
    </property>
   </action>
  </widget>
diff --git a/tools/lammps-gui/linenumberarea.cpp b/tools/lammps-gui/linenumberarea.cpp
deleted file mode 100644
index 38c45bb493..0000000000
--- a/tools/lammps-gui/linenumberarea.cpp
+++ /dev/null
@@ -1,58 +0,0 @@
-#include "codeeditor.h"
-
-int CodeEditor::lineNumberAreaWidth()
-{
-    int digits = 1;
-    int max = qMax(1, blockCount());
-    while (max >= 10) {
-        max /= 10;
-        ++digits;
-    }
-
-    int space = 3 + fontMetrics().horizontalAdvance(QLatin1Char('9')) * digits;
-
-    return space;
-}
-
-void CodeEditor::updateLineNumberAreaWidth(int /* newBlockCount */)
-{
-    setViewportMargins(lineNumberAreaWidth(), 0, 0, 0);
-}
-
-void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
-{
-    if (dy)
-        lineNumberArea->scroll(0, dy);
-    else
-        lineNumberArea->update(0, rect.y(), lineNumberArea->width(), rect.height());
-
-    if (rect.contains(viewport()->rect()))
-        updateLineNumberAreaWidth(0);
-}
-
-void CodeEditor::resizeEvent(QResizeEvent *e)
-{
-    QTextEdit::resizeEvent(e);
-
-    QRect cr = contentsRect();
-    lineNumberArea->setGeometry(QRect(cr.left(), cr.top(), lineNumberAreaWidth(), cr.height()));
-}
-
-void CodeEditor::highlightCurrentLine()
-{
-    QList<QTextEdit::ExtraSelection> extraSelections;
-
-    if (!isReadOnly()) {
-        QTextEdit::ExtraSelection selection;
-
-        QColor lineColor = QColor(Qt::yellow).lighter(160);
-
-        selection.format.setBackground(lineColor);
-        selection.format.setProperty(QTextFormat::FullWidthSelection, true);
-        selection.cursor = textCursor();
-        selection.cursor.clearSelection();
-        extraSelections.append(selection);
-    }
-
-    setExtraSelections(extraSelections);
-}
diff --git a/tools/lammps-gui/linenumberarea.h b/tools/lammps-gui/linenumberarea.h
index 2af6e6f4bb..1d09a82b63 100644
--- a/tools/lammps-gui/linenumberarea.h
+++ b/tools/lammps-gui/linenumberarea.h
@@ -36,3 +36,6 @@ private:
     CodeEditor *codeEditor;
 };
 #endif
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index 7e13017eaf..2b693616be 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -13,3 +13,7 @@ int main(int argc, char *argv[])
     w.show();
     return a.exec();
 }
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

From 4fd648c11e56c1c79035c747d8f89f71db5e3b20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 12:18:00 -0400
Subject: [PATCH 139/247] add copyright message

---
 tools/lammps-gui/codeeditor.cpp | 13 +++++++++++++
 tools/lammps-gui/lammpsgui.cpp  | 12 ++++++++++++
 tools/lammps-gui/main.cpp       | 13 +++++++++++++
 3 files changed, 38 insertions(+)

diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 8e03497422..6b4df6ba4d 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -1,3 +1,16 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #include "codeeditor.h"
 #include "linenumberarea.h"
 
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 3711d6a9e4..73b145d87d 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -1,3 +1,15 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
 #include "lammpsgui.h"
 #include "ui_lammpsgui.h"
 
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index 2b693616be..bdd3885492 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -1,3 +1,16 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
 #include "lammpsgui.h"
 
 #include <QApplication>

From 5d1251df27240c9e7df679a24ead357b7f6d4cff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 12:18:47 -0400
Subject: [PATCH 140/247] properly canonicalize filename

---
 tools/lammps-gui/lammpsgui.cpp | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 73b145d87d..a927069412 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -85,16 +85,19 @@ void LammpsGui::open()
 void LammpsGui::open_file(const QString &fileName)
 {
 
-    QFile file(fileName);
-    QFileInfo path(file);
+    QFileInfo path(fileName);
     current_file = path.fileName();
     current_dir  = path.absolutePath();
+    QFile file(path.absoluteFilePath());
+
     QDir::setCurrent(current_dir);
     if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
-        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
+        QMessageBox::warning(this, "Warning",
+                             "Cannot open file " + path.absoluteFilePath() + ": " +
+                                 file.errorString());
         return;
     }
-    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
+    setWindowTitle(QString("LAMMPS-GUI - " + current_file));
     QTextStream in(&file);
     QString text = in.readAll();
     ui->textEdit->document()->setPlainText(text);
@@ -111,7 +114,7 @@ void LammpsGui::write_file(const QString &fileName)
         QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
         return;
     }
-    setWindowTitle(QString("LAMMPS-GUI - " + fileName));
+    setWindowTitle(QString("LAMMPS-GUI - " + current_file));
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;

From 5da462670f4a3a8423b35da4ac24fbf042141500 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 12:19:10 -0400
Subject: [PATCH 141/247] add menu hotkeys and shortcuts

---
 tools/lammps-gui/lammpsgui.ui | 67 ++++++++++++++++++++++++++---------
 1 file changed, 50 insertions(+), 17 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 9fcb18016e..19fd799c31 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -36,12 +36,12 @@
      <x>0</x>
      <y>0</y>
      <width>800</width>
-     <height>24</height>
+     <height>23</height>
     </rect>
    </property>
    <widget class="QMenu" name="menuFile">
     <property name="title">
-     <string>File</string>
+     <string>&amp;File</string>
     </property>
     <addaction name="actionNew"/>
     <addaction name="actionOpen"/>
@@ -53,7 +53,7 @@
    </widget>
    <widget class="QMenu" name="menuEdit">
     <property name="title">
-     <string>Edit</string>
+     <string>&amp;Edit</string>
     </property>
     <addaction name="actionUndo"/>
     <addaction name="actionRedo"/>
@@ -64,7 +64,7 @@
    </widget>
    <widget class="QMenu" name="menuRun">
     <property name="title">
-     <string>Run</string>
+     <string>&amp;Run</string>
     </property>
     <addaction name="actionClear"/>
     <addaction name="actionRun_Buffer"/>
@@ -77,67 +77,100 @@
   <widget class="QStatusBar" name="statusbar"/>
   <action name="actionNew">
    <property name="text">
-    <string>New</string>
+    <string>&amp;New</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+N</string>
    </property>
   </action>
   <action name="actionOpen">
    <property name="text">
-    <string>Open</string>
+    <string>&amp;Open</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+O</string>
    </property>
   </action>
   <action name="actionSave">
    <property name="text">
-    <string>Save</string>
+    <string>&amp;Save</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+S</string>
    </property>
   </action>
   <action name="actionSave_As">
    <property name="text">
-    <string>Save As</string>
+    <string>Save &amp;As</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+S</string>
    </property>
   </action>
   <action name="actionQuit">
    <property name="text">
-    <string>Quit</string>
+    <string>&amp;Quit</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Q</string>
    </property>
   </action>
   <action name="actionCut">
    <property name="text">
-    <string>Cut</string>
+    <string>C&amp;ut</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+X</string>
    </property>
   </action>
   <action name="actionCopy">
    <property name="text">
-    <string>Copy</string>
+    <string>&amp;Copy</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+C</string>
    </property>
   </action>
   <action name="actionPaste">
    <property name="text">
-    <string>Paste</string>
+    <string>&amp;Paste</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+V</string>
    </property>
   </action>
   <action name="actionUndo">
    <property name="text">
-    <string>Undo</string>
+    <string>&amp;Undo</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Z</string>
    </property>
   </action>
   <action name="actionRedo">
    <property name="text">
-    <string>Redo</string>
+    <string>&amp;Redo</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+Z</string>
    </property>
   </action>
   <action name="actionClear">
    <property name="text">
-    <string>Clear</string>
+    <string>&amp;Clear</string>
    </property>
   </action>
   <action name="actionRun_Buffer">
    <property name="text">
-    <string>Execute Buffer</string>
+    <string>&amp;Execute Buffer</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Return</string>
    </property>
   </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="text">
-    <string>About</string>
+    <string>&amp;About</string>
    </property>
   </action>
  </widget>

From 7eb2afa9949a075eece2d56c6531c452346d4513 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 12:20:48 -0400
Subject: [PATCH 142/247] integrate syntax highlight code from example (uses
 c++ syntax currently)

---
 tools/lammps-gui/CMakeLists.txt  |  2 +
 tools/lammps-gui/highlighter.cpp | 98 ++++++++++++++++++++++++++++++++
 tools/lammps-gui/highlighter.h   | 52 +++++++++++++++++
 tools/lammps-gui/lammpsgui.cpp   |  4 ++
 tools/lammps-gui/lammpsgui.h     |  5 ++
 5 files changed, 161 insertions(+)
 create mode 100644 tools/lammps-gui/highlighter.cpp
 create mode 100644 tools/lammps-gui/highlighter.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 1e724671a1..c47cb03ce5 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -55,6 +55,8 @@ set(PROJECT_SOURCES
   main.cpp
   codeeditor.cpp
   codeeditor.h
+  highlighter.cpp
+  highlighter.h
   linenumberarea.h
   lammpsgui.cpp
   lammpsgui.h
diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp
new file mode 100644
index 0000000000..bd88c60a86
--- /dev/null
+++ b/tools/lammps-gui/highlighter.cpp
@@ -0,0 +1,98 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "highlighter.h"
+
+Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
+{
+    HighlightingRule rule;
+
+    keywordFormat.setForeground(Qt::darkBlue);
+    keywordFormat.setFontWeight(QFont::Bold);
+    const QString keywordPatterns[] = {
+        QStringLiteral("\\bchar\\b"),      QStringLiteral("\\bclass\\b"),
+        QStringLiteral("\\bconst\\b"),     QStringLiteral("\\bdouble\\b"),
+        QStringLiteral("\\benum\\b"),      QStringLiteral("\\bexplicit\\b"),
+        QStringLiteral("\\bfriend\\b"),    QStringLiteral("\\binline\\b"),
+        QStringLiteral("\\bint\\b"),       QStringLiteral("\\blong\\b"),
+        QStringLiteral("\\bnamespace\\b"), QStringLiteral("\\boperator\\b"),
+        QStringLiteral("\\bprivate\\b"),   QStringLiteral("\\bprotected\\b"),
+        QStringLiteral("\\bpublic\\b"),    QStringLiteral("\\bshort\\b"),
+        QStringLiteral("\\bsignals\\b"),   QStringLiteral("\\bsigned\\b"),
+        QStringLiteral("\\bslots\\b"),     QStringLiteral("\\bstatic\\b"),
+        QStringLiteral("\\bstruct\\b"),    QStringLiteral("\\btemplate\\b"),
+        QStringLiteral("\\btypedef\\b"),   QStringLiteral("\\btypename\\b"),
+        QStringLiteral("\\bunion\\b"),     QStringLiteral("\\bunsigned\\b"),
+        QStringLiteral("\\bvirtual\\b"),   QStringLiteral("\\bvoid\\b"),
+        QStringLiteral("\\bvolatile\\b"),  QStringLiteral("\\bbool\\b")};
+    for (const QString &pattern : keywordPatterns) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = keywordFormat;
+        highlightingRules.append(rule);
+    }
+    classFormat.setFontWeight(QFont::Bold);
+    classFormat.setForeground(Qt::darkMagenta);
+    rule.pattern = QRegularExpression(QStringLiteral("\\bQ[A-Za-z]+\\b"));
+    rule.format  = classFormat;
+    highlightingRules.append(rule);
+
+    quotationFormat.setForeground(Qt::darkGreen);
+    rule.pattern = QRegularExpression(QStringLiteral("\".*\""));
+    rule.format  = quotationFormat;
+    highlightingRules.append(rule);
+
+    functionFormat.setFontItalic(true);
+    functionFormat.setForeground(Qt::blue);
+    rule.pattern = QRegularExpression(QStringLiteral("\\b[A-Za-z0-9_]+(?=\\()"));
+    rule.format  = functionFormat;
+    highlightingRules.append(rule);
+    singleLineCommentFormat.setForeground(Qt::red);
+    rule.pattern = QRegularExpression(QStringLiteral("//[^\n]*"));
+    rule.format  = singleLineCommentFormat;
+    highlightingRules.append(rule);
+
+    multiLineCommentFormat.setForeground(Qt::red);
+
+    commentStartExpression = QRegularExpression(QStringLiteral("/\\*"));
+    commentEndExpression   = QRegularExpression(QStringLiteral("\\*/"));
+}
+
+void Highlighter::highlightBlock(const QString &text)
+{
+    for (const HighlightingRule &rule : qAsConst(highlightingRules)) {
+        QRegularExpressionMatchIterator matchIterator = rule.pattern.globalMatch(text);
+        while (matchIterator.hasNext()) {
+            QRegularExpressionMatch match = matchIterator.next();
+            setFormat(match.capturedStart(), match.capturedLength(), rule.format);
+        }
+    }
+    setCurrentBlockState(0);
+    int startIndex = 0;
+    if (previousBlockState() != 1) startIndex = text.indexOf(commentStartExpression);
+    while (startIndex >= 0) {
+        QRegularExpressionMatch match = commentEndExpression.match(text, startIndex);
+        int endIndex                  = match.capturedStart();
+        int commentLength             = 0;
+        if (endIndex == -1) {
+            setCurrentBlockState(1);
+            commentLength = text.length() - startIndex;
+        } else {
+            commentLength = endIndex - startIndex + match.capturedLength();
+        }
+        setFormat(startIndex, commentLength, multiLineCommentFormat);
+        startIndex = text.indexOf(commentStartExpression, startIndex + commentLength);
+    }
+}
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/highlighter.h b/tools/lammps-gui/highlighter.h
new file mode 100644
index 0000000000..d3dc60bb5b
--- /dev/null
+++ b/tools/lammps-gui/highlighter.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef HIGHLIGHTER_H
+#define HIGHLIGHTER_H
+
+#include <QSyntaxHighlighter>
+#include <QRegularExpression>
+#include <QTextCharFormat>
+
+class Highlighter : public QSyntaxHighlighter
+{
+    Q_OBJECT
+
+public:
+    Highlighter(QTextDocument *parent = 0);
+
+protected:
+    void highlightBlock(const QString &text) override;
+
+private:
+    struct HighlightingRule
+    {
+        QRegularExpression pattern;
+        QTextCharFormat format;
+    };
+    QVector<HighlightingRule> highlightingRules;
+
+    QRegularExpression commentStartExpression;
+    QRegularExpression commentEndExpression;
+
+    QTextCharFormat keywordFormat;
+    QTextCharFormat classFormat;
+    QTextCharFormat singleLineCommentFormat;
+    QTextCharFormat multiLineCommentFormat;
+    QTextCharFormat quotationFormat;
+    QTextCharFormat functionFormat;
+};
+#endif
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index a927069412..0918e113f3 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -10,7 +10,9 @@
 
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
+
 #include "lammpsgui.h"
+#include "highlighter.h"
 #include "ui_lammpsgui.h"
 
 #include <QFileDialog>
@@ -34,6 +36,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
+    highlighter = new Highlighter(ui->textEdit->document());
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
@@ -64,6 +67,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 LammpsGui::~LammpsGui()
 {
     delete ui;
+    delete highlighter;
 }
 
 void LammpsGui::new_document()
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index b591161581..965c2d2636 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -17,12 +17,16 @@
 #include <QMainWindow>
 #include <QString>
 
+// forward declarations
+
 QT_BEGIN_NAMESPACE
 namespace Ui {
 class LammpsGui;
 }
 QT_END_NAMESPACE
 
+class Highlighter;
+
 class LammpsGui : public QMainWindow {
     Q_OBJECT
 
@@ -52,6 +56,7 @@ private slots:
 
 private:
     Ui::LammpsGui *ui;
+    Highlighter *highlighter;
 
     QString current_file;
     QString current_dir;

From 276b89366a0fc62d91d05c27355d921df9c8aee1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 13:05:27 -0400
Subject: [PATCH 143/247] add global error message buffer for exceptions
 creating a LAMMPS instance

---
 src/library.cpp | 62 ++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 49 insertions(+), 13 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 8cec7c4505..d0cad391cb 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -61,6 +61,9 @@
 #include <Python.h>
 #endif
 
+/// string buffer for error messages of global errors
+static std::string lammps_last_global_errormessage;
+
 using namespace LAMMPS_NS;
 
 // for printing the non-null pointer argument warning only once
@@ -179,10 +182,13 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
 #ifdef LAMMPS_EXCEPTIONS
   try
   {
+    lammps_last_global_errormessage.clear();
     lmp = new LAMMPS(argc, argv, comm);
     if (ptr) *ptr = (void *) lmp;
   }
   catch(LAMMPSException &e) {
+    lammps_last_global_errormessage = e.message;
+
     fmt::print(stderr, "LAMMPS Exception: {}", e.message);
     if (ptr) *ptr = nullptr;
   }
@@ -6488,6 +6494,14 @@ void lammps_force_timeout(void *handle)
 This function can be used to query if an error inside of LAMMPS
 has thrown a :ref:`C++ exception <exceptions>`.
 
+.. note::
+
+   The *handle* pointer may be ``NULL`` for this function, as would be
+   the case when a call to create a LAMMPS instance has failed.  Then
+   this function will not check the error status inside the LAMMPS
+   instance, but instead would check the global error buffer of the
+   library interface.
+
 .. note::
 
    This function will always report "no error" when the LAMMPS library
@@ -6497,14 +6511,18 @@ has thrown a :ref:`C++ exception <exceptions>`.
    the case.
 \endverbatim
  *
- * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param handle   pointer to a previously created LAMMPS instance cast to ``void *`` or NULL
  * \return 0 on no error, 1 on error.
  */
 int lammps_has_error(void *handle) {
 #ifdef LAMMPS_EXCEPTIONS
-  LAMMPS *lmp = (LAMMPS *) handle;
-  Error *error = lmp->error;
-  return (error->get_last_error().empty()) ? 0 : 1;
+  if (handle) {
+    LAMMPS *lmp = (LAMMPS *) handle;
+    Error *error = lmp->error;
+    return (error->get_last_error().empty()) ? 0 : 1;
+  } else {
+    return lammps_last_global_errormessage.empty() ? 0 : 1;
+  }
 #else
   return 0;
 #endif
@@ -6526,6 +6544,14 @@ a "2" indicates an abort that would happen only in a single MPI rank
 and thus may not be recoverable, as other MPI ranks may be waiting on
 the failing MPI ranks to send messages.
 
+.. note::
+
+   The *handle* pointer may be ``NULL`` for this function, as would be
+   the case when a call to create a LAMMPS instance has failed.  Then
+   this function will not check the error buffer inside the LAMMPS
+   instance, but instead would check the global error buffer of the
+   library interface.
+
 .. note::
 
    This function will do nothing when the LAMMPS library has been
@@ -6534,22 +6560,32 @@ the failing MPI ranks to send messages.
    :cpp:func:`lammps_config_has_exceptions` to check whether this is the case.
 \endverbatim
  *
- * \param  handle    pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param  handle    pointer to a previously created LAMMPS instance cast to ``void *`` or NULL.
  * \param  buffer    string buffer to copy the error message to
  * \param  buf_size  size of the provided string buffer
  * \return           1 when all ranks had the error, 2 on a single rank error. */
 
 int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
 #ifdef LAMMPS_EXCEPTIONS
-  LAMMPS *lmp = (LAMMPS *) handle;
-  Error *error = lmp->error;
-  buffer[0] = buffer[buf_size-1] = '\0';
+  if (handle) {
+    LAMMPS *lmp = (LAMMPS *) handle;
+    Error *error = lmp->error;
+    buffer[0] = buffer[buf_size-1] = '\0';
 
-  if (!error->get_last_error().empty()) {
-    int error_type = error->get_last_error_type();
-    strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
-    error->set_last_error("", ERROR_NONE);
-    return error_type;
+    if (!error->get_last_error().empty()) {
+      int error_type = error->get_last_error_type();
+      strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
+      error->set_last_error("", ERROR_NONE);
+      return error_type;
+    }
+  } else {
+    buffer[0] = buffer[buf_size-1] = '\0';
+
+    if (!lammps_last_global_errormessage.empty()) {
+      strncpy(buffer, lammps_last_global_errormessage.c_str(), buf_size-1);
+      lammps_last_global_errormessage.clear();
+      return 1;
+    }
   }
 #endif
   return 0;

From ab792acbe504c9f31f009839b1ceb6203b3fb003 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 13:06:27 -0400
Subject: [PATCH 144/247] catch errors via library interface and present dialog
 displaying them

---
 tools/lammps-gui/lammpsgui.cpp | 22 ++++++++++++++++++----
 1 file changed, 18 insertions(+), 4 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 0918e113f3..a4970dc5e5 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -32,7 +32,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     current_file.clear();
 
     QFont text_font;
-    text_font.setFamily("monospace");
+    text_font.setFamily("Consolas");
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
@@ -189,6 +189,14 @@ void LammpsGui::run_buffer()
     clear();
     std::string buffer = ui->textEdit->toPlainText().toStdString();
     lammps_commands_string(lammps_handle, buffer.c_str());
+
+    if (lammps_has_error(lammps_handle)) {
+        constexpr int BUFLEN = 1024;
+        char errorbuf[BUFLEN];
+        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+
+        QMessageBox::warning(this, "LAMMPS-GUI Error", QString("Error running LAMMPS:\n\n") + errorbuf);
+    }
 }
 
 void LammpsGui::clear()
@@ -204,7 +212,7 @@ void LammpsGui::about()
     start_lammps();
 
     std::string version = "This is LAMMPS-GUI version 0.1\n";
-    if (lammps_handle) version += "LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
+    if (lammps_handle) version += "using LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
     QMessageBox::information(this, "About LAMMPS-GUI", version.c_str());
 }
 
@@ -215,8 +223,14 @@ void LammpsGui::start_lammps()
 
     // Create LAMMPS instance if not already present
     if (!lammps_handle) lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
-    if (!lammps_handle)
-        QMessageBox::warning(this, "LAMMPS Error", "Internal error launching LAMMPS");
+    if (lammps_has_error(lammps_handle)) {
+        constexpr int BUFLEN = 1024;
+        char errorbuf[BUFLEN];
+        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+
+        QMessageBox::warning(this, "LAMMPS-GUI Error",
+                             QString("Error launching LAMMPS:\n\n") + errorbuf);
+    }
 }
 
 // Local Variables:

From 5d34cc624d32b2cb6e73ee4ebb865df5ed5fff29 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 13:06:52 -0400
Subject: [PATCH 145/247] temporarily disable highlighting a line

---
 tools/lammps-gui/codeeditor.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 6b4df6ba4d..ff3fa2f300 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -23,10 +23,10 @@ CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent)
 
     connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth);
     connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea);
-    connect(this, &CodeEditor::cursorPositionChanged, this, &CodeEditor::highlightCurrentLine);
+    // connect(this, &CodeEditor::cursorPositionChanged, this, &CodeEditor::highlightCurrentLine);
 
     updateLineNumberAreaWidth(0);
-    highlightCurrentLine();
+    // highlightCurrentLine();
 }
 
 int CodeEditor::lineNumberAreaWidth()

From f7881f4de598d1e9e28342f906a756280544576e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 13:05:27 -0400
Subject: [PATCH 146/247] add global error message buffer for exceptions
 creating a LAMMPS instance

---
 src/library.cpp | 62 ++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 49 insertions(+), 13 deletions(-)

diff --git a/src/library.cpp b/src/library.cpp
index 8cec7c4505..d0cad391cb 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -61,6 +61,9 @@
 #include <Python.h>
 #endif
 
+/// string buffer for error messages of global errors
+static std::string lammps_last_global_errormessage;
+
 using namespace LAMMPS_NS;
 
 // for printing the non-null pointer argument warning only once
@@ -179,10 +182,13 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
 #ifdef LAMMPS_EXCEPTIONS
   try
   {
+    lammps_last_global_errormessage.clear();
     lmp = new LAMMPS(argc, argv, comm);
     if (ptr) *ptr = (void *) lmp;
   }
   catch(LAMMPSException &e) {
+    lammps_last_global_errormessage = e.message;
+
     fmt::print(stderr, "LAMMPS Exception: {}", e.message);
     if (ptr) *ptr = nullptr;
   }
@@ -6488,6 +6494,14 @@ void lammps_force_timeout(void *handle)
 This function can be used to query if an error inside of LAMMPS
 has thrown a :ref:`C++ exception <exceptions>`.
 
+.. note::
+
+   The *handle* pointer may be ``NULL`` for this function, as would be
+   the case when a call to create a LAMMPS instance has failed.  Then
+   this function will not check the error status inside the LAMMPS
+   instance, but instead would check the global error buffer of the
+   library interface.
+
 .. note::
 
    This function will always report "no error" when the LAMMPS library
@@ -6497,14 +6511,18 @@ has thrown a :ref:`C++ exception <exceptions>`.
    the case.
 \endverbatim
  *
- * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param handle   pointer to a previously created LAMMPS instance cast to ``void *`` or NULL
  * \return 0 on no error, 1 on error.
  */
 int lammps_has_error(void *handle) {
 #ifdef LAMMPS_EXCEPTIONS
-  LAMMPS *lmp = (LAMMPS *) handle;
-  Error *error = lmp->error;
-  return (error->get_last_error().empty()) ? 0 : 1;
+  if (handle) {
+    LAMMPS *lmp = (LAMMPS *) handle;
+    Error *error = lmp->error;
+    return (error->get_last_error().empty()) ? 0 : 1;
+  } else {
+    return lammps_last_global_errormessage.empty() ? 0 : 1;
+  }
 #else
   return 0;
 #endif
@@ -6526,6 +6544,14 @@ a "2" indicates an abort that would happen only in a single MPI rank
 and thus may not be recoverable, as other MPI ranks may be waiting on
 the failing MPI ranks to send messages.
 
+.. note::
+
+   The *handle* pointer may be ``NULL`` for this function, as would be
+   the case when a call to create a LAMMPS instance has failed.  Then
+   this function will not check the error buffer inside the LAMMPS
+   instance, but instead would check the global error buffer of the
+   library interface.
+
 .. note::
 
    This function will do nothing when the LAMMPS library has been
@@ -6534,22 +6560,32 @@ the failing MPI ranks to send messages.
    :cpp:func:`lammps_config_has_exceptions` to check whether this is the case.
 \endverbatim
  *
- * \param  handle    pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param  handle    pointer to a previously created LAMMPS instance cast to ``void *`` or NULL.
  * \param  buffer    string buffer to copy the error message to
  * \param  buf_size  size of the provided string buffer
  * \return           1 when all ranks had the error, 2 on a single rank error. */
 
 int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
 #ifdef LAMMPS_EXCEPTIONS
-  LAMMPS *lmp = (LAMMPS *) handle;
-  Error *error = lmp->error;
-  buffer[0] = buffer[buf_size-1] = '\0';
+  if (handle) {
+    LAMMPS *lmp = (LAMMPS *) handle;
+    Error *error = lmp->error;
+    buffer[0] = buffer[buf_size-1] = '\0';
 
-  if (!error->get_last_error().empty()) {
-    int error_type = error->get_last_error_type();
-    strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
-    error->set_last_error("", ERROR_NONE);
-    return error_type;
+    if (!error->get_last_error().empty()) {
+      int error_type = error->get_last_error_type();
+      strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
+      error->set_last_error("", ERROR_NONE);
+      return error_type;
+    }
+  } else {
+    buffer[0] = buffer[buf_size-1] = '\0';
+
+    if (!lammps_last_global_errormessage.empty()) {
+      strncpy(buffer, lammps_last_global_errormessage.c_str(), buf_size-1);
+      lammps_last_global_errormessage.clear();
+      return 1;
+    }
   }
 #endif
   return 0;

From 8b9174821a1a99f6044ca47b734eef2d70f2b9c7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 16:01:02 -0400
Subject: [PATCH 147/247] capture stdout and display in dialog window

---
 tools/lammps-gui/CMakeLists.txt |   1 +
 tools/lammps-gui/lammpsgui.cpp  |  30 +++++++-
 tools/lammps-gui/lammpsgui.h    |   2 +
 tools/lammps-gui/stdcapture.cpp | 119 ++++++++++++++++++++++++++++++++
 tools/lammps-gui/stdcapture.h   |  40 +++++++++++
 5 files changed, 190 insertions(+), 2 deletions(-)
 create mode 100644 tools/lammps-gui/stdcapture.cpp
 create mode 100644 tools/lammps-gui/stdcapture.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index c47cb03ce5..f2f56a6c07 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -61,6 +61,7 @@ set(PROJECT_SOURCES
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui
+  stdcapture.cpp
 )
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index a4970dc5e5..ffbfc73bb6 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -13,12 +13,15 @@
 
 #include "lammpsgui.h"
 #include "highlighter.h"
+#include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
 #include <QFileDialog>
 #include <QFileInfo>
 #include <QFont>
 #include <QMessageBox>
+#include <QPlainTextEdit>
+#include <QShortcut>
 #include <QTextStream>
 #include <string>
 
@@ -30,12 +33,14 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
     current_file.clear();
+    capturer = new StdCapture;
 
     QFont text_font;
     text_font.setFamily("Consolas");
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
+    ui->textEdit->setMinimumSize(800, 600);
     highlighter = new Highlighter(ui->textEdit->document());
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
@@ -68,6 +73,7 @@ LammpsGui::~LammpsGui()
 {
     delete ui;
     delete highlighter;
+    delete capturer;
 }
 
 void LammpsGui::new_document()
@@ -187,15 +193,34 @@ void LammpsGui::run_buffer()
     start_lammps();
     if (!lammps_handle) return;
     clear();
+    capturer->BeginCapture();
     std::string buffer = ui->textEdit->toPlainText().toStdString();
     lammps_commands_string(lammps_handle, buffer.c_str());
+    capturer->EndCapture();
+    auto log = capturer->GetCapture();
+    auto box = new QPlainTextEdit();
+    box->document()->setPlainText(log.c_str());
+    box->setReadOnly(true);
+
+    QFont text_font;
+    text_font.setFamily("Consolas");
+    text_font.setFixedPitch(true);
+    text_font.setStyleHint(QFont::TypeWriter);
+    box->document()->setDefaultFont(text_font);
+    box->setLineWrapMode(QPlainTextEdit::NoWrap);
+    box->setMinimumSize(800, 600);
+    QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), box);
+//    QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close());
+
+    box->show();
 
     if (lammps_has_error(lammps_handle)) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];
         lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
 
-        QMessageBox::warning(this, "LAMMPS-GUI Error", QString("Error running LAMMPS:\n\n") + errorbuf);
+        QMessageBox::warning(this, "LAMMPS-GUI Error",
+                             QString("Error running LAMMPS:\n\n") + errorbuf);
     }
 }
 
@@ -212,7 +237,8 @@ void LammpsGui::about()
     start_lammps();
 
     std::string version = "This is LAMMPS-GUI version 0.1\n";
-    if (lammps_handle) version += "using LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
+    if (lammps_handle)
+        version += "using LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
     QMessageBox::information(this, "About LAMMPS-GUI", version.c_str());
 }
 
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 965c2d2636..3ee82b97a8 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -26,6 +26,7 @@ class LammpsGui;
 QT_END_NAMESPACE
 
 class Highlighter;
+class StdCapture;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -57,6 +58,7 @@ private slots:
 private:
     Ui::LammpsGui *ui;
     Highlighter *highlighter;
+    StdCapture *capturer;
 
     QString current_file;
     QString current_dir;
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
new file mode 100644
index 0000000000..4932ef3d27
--- /dev/null
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -0,0 +1,119 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   ------------------------------------------------------------------------- */
+
+// adapted from: https://stackoverflow.com/questions/5419356/redirect-stdout-stderr-to-a-string
+
+#include "stdcapture.h"
+
+#ifdef _MSC_VER
+#include <io.h>
+#define popen _popen
+#define pclose _pclose
+#define stat _stat
+#define dup _dup
+#define dup2 _dup2
+#define fileno _fileno
+#define close _close
+#define pipe _pipe
+#define read _read
+#define eof _eof
+#else
+#include <unistd.h>
+#endif
+
+#include <chrono>
+#include <cstdio>
+#include <fcntl.h>
+#include <thread>
+
+StdCapture::StdCapture() : m_capturing(false), m_oldStdOut(0)
+{
+    // make stdout unbuffered so that we don't need to flush the stream
+    setvbuf(stdout, NULL, _IONBF, 0);
+
+    m_pipe[READ]  = 0;
+    m_pipe[WRITE] = 0;
+#if _MSC_VER
+    if (pipe(m_pipe, 65536, O_BINARY) == -1) return;
+#else
+    if (pipe(m_pipe) == -1) return;
+#endif
+    m_oldStdOut = dup(fileno(stdout));
+    if (m_oldStdOut == -1) return;
+}
+
+StdCapture::~StdCapture()
+{
+    if (m_capturing) {
+        EndCapture();
+    }
+    if (m_oldStdOut > 0) close(m_oldStdOut);
+    if (m_pipe[READ] > 0) close(m_pipe[READ]);
+    if (m_pipe[WRITE] > 0) close(m_pipe[WRITE]);
+}
+
+void StdCapture::BeginCapture()
+{
+    if (m_capturing) EndCapture();
+    dup2(m_pipe[WRITE], fileno(stdout));
+    m_capturing = true;
+}
+
+bool StdCapture::EndCapture()
+{
+    if (!m_capturing) return false;
+    dup2(m_oldStdOut, fileno(stdout));
+    m_captured.clear();
+
+    constexpr int bufSize = 1025;
+    char buf[bufSize];
+    int bytesRead;
+    bool fd_blocked;
+
+    do {
+        bytesRead  = 0;
+        fd_blocked = false;
+
+#ifdef _MSC_VER
+        if (!eof(m_pipe[READ])) {
+            bytesRead = read(m_pipe[READ], buf, bufSize - 1);
+        }
+#else
+        bytesRead = read(m_pipe[READ], buf, bufSize - 1);
+#endif
+        if (bytesRead > 0) {
+            buf[bytesRead] = 0;
+            m_captured += buf;
+        } else if (bytesRead < 0) {
+            fd_blocked = ((errno == EAGAIN) || (errno == EWOULDBLOCK) || (errno == EINTR));
+
+            if (fd_blocked) std::this_thread::sleep_for(std::chrono::milliseconds(10));
+        }
+    } while (fd_blocked || (bytesRead == (bufSize - 1)));
+    m_capturing = false;
+    return true;
+}
+
+std::string StdCapture::GetCapture() const
+{
+    std::string::size_type idx = m_captured.find_last_not_of("\r\n");
+    if (idx == std::string::npos) {
+        return m_captured;
+    } else {
+        return m_captured.substr(0, idx + 1);
+    }
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/stdcapture.h b/tools/lammps-gui/stdcapture.h
new file mode 100644
index 0000000000..2afd494a36
--- /dev/null
+++ b/tools/lammps-gui/stdcapture.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef STDCAPTURE_H
+#define STDCAPTURE_H
+
+#include <string>
+
+class StdCapture {
+public:
+    StdCapture();
+    virtual ~StdCapture();
+
+    void BeginCapture();
+    bool EndCapture();
+    std::string GetCapture() const;
+
+private:
+    enum PIPES { READ, WRITE };
+    int m_pipe[2];
+    int m_oldStdOut;
+    bool m_capturing;
+    bool m_init;
+    std::string m_captured;
+};
+
+#endif
+// Local Variables:
+// c-basic-offset: 4
+// End:

From 6e0aaab973be73b48c32fb3b26209d5779a882db Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 21:35:38 -0400
Subject: [PATCH 148/247] first stab at LAMMPS input file syntax highlighting

---
 tools/lammps-gui/highlighter.cpp | 225 +++++++++++++++++++++++--------
 tools/lammps-gui/highlighter.h   |  26 ++--
 2 files changed, 180 insertions(+), 71 deletions(-)

diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp
index bd88c60a86..d31c8dfc91 100644
--- a/tools/lammps-gui/highlighter.cpp
+++ b/tools/lammps-gui/highlighter.cpp
@@ -17,54 +17,179 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
 {
     HighlightingRule rule;
 
-    keywordFormat.setForeground(Qt::darkBlue);
-    keywordFormat.setFontWeight(QFont::Bold);
-    const QString keywordPatterns[] = {
-        QStringLiteral("\\bchar\\b"),      QStringLiteral("\\bclass\\b"),
-        QStringLiteral("\\bconst\\b"),     QStringLiteral("\\bdouble\\b"),
-        QStringLiteral("\\benum\\b"),      QStringLiteral("\\bexplicit\\b"),
-        QStringLiteral("\\bfriend\\b"),    QStringLiteral("\\binline\\b"),
-        QStringLiteral("\\bint\\b"),       QStringLiteral("\\blong\\b"),
-        QStringLiteral("\\bnamespace\\b"), QStringLiteral("\\boperator\\b"),
-        QStringLiteral("\\bprivate\\b"),   QStringLiteral("\\bprotected\\b"),
-        QStringLiteral("\\bpublic\\b"),    QStringLiteral("\\bshort\\b"),
-        QStringLiteral("\\bsignals\\b"),   QStringLiteral("\\bsigned\\b"),
-        QStringLiteral("\\bslots\\b"),     QStringLiteral("\\bstatic\\b"),
-        QStringLiteral("\\bstruct\\b"),    QStringLiteral("\\btemplate\\b"),
-        QStringLiteral("\\btypedef\\b"),   QStringLiteral("\\btypename\\b"),
-        QStringLiteral("\\bunion\\b"),     QStringLiteral("\\bunsigned\\b"),
-        QStringLiteral("\\bvirtual\\b"),   QStringLiteral("\\bvoid\\b"),
-        QStringLiteral("\\bvolatile\\b"),  QStringLiteral("\\bbool\\b")};
-    for (const QString &pattern : keywordPatterns) {
+    outputFormat.setForeground(Qt::darkYellow);
+    readFormat.setForeground(Qt::magenta);
+    latticeFormat.setForeground(Qt::darkGreen);
+    particleFormat.setForeground(Qt::darkRed);
+    setupFormat.setForeground(Qt::darkCyan);
+    runFormat.setForeground(Qt::green);
+    runFormat.setFontWeight(QFont::Bold);
+    defineFormat.setForeground(Qt::darkMagenta);
+    defineFormat.setFontWeight(QFont::Bold);
+
+    numberFormat.setForeground(Qt::blue);
+    commentFormat.setForeground(Qt::red);
+    stringFormat.setForeground(Qt::cyan);
+    stringFormat.setFontWeight(QFont::Normal);
+
+    const QString output_keywords[] = {
+        QStringLiteral("^\\s*log\\W"),           QStringLiteral("^\\s*write_data\\W"),
+        QStringLiteral("^\\s*write_dump\\W"),    QStringLiteral("^\\s*write_coeff\\W"),
+        QStringLiteral("^\\s*info\\W"),          QStringLiteral("^\\s*shell\\W"),
+        QStringLiteral("^\\s*write_restart\\W"), QStringLiteral("^\\s*restart\\W"),
+        QStringLiteral("^\\s*dump\\W"),          QStringLiteral("^\\s*undump\\W"),
+        QStringLiteral("^\\s*thermo\\W"),        QStringLiteral("^\\s*thermo_modify\\W"),
+        QStringLiteral("^\\s*thermo_style\\W"),  QStringLiteral("^\\s*print\\W"),
+        QStringLiteral("^\\s*timer\\W")};
+    for (const QString &pattern : output_keywords) {
         rule.pattern = QRegularExpression(pattern);
-        rule.format  = keywordFormat;
+        rule.format  = outputFormat;
         highlightingRules.append(rule);
     }
-    classFormat.setFontWeight(QFont::Bold);
-    classFormat.setForeground(Qt::darkMagenta);
-    rule.pattern = QRegularExpression(QStringLiteral("\\bQ[A-Za-z]+\\b"));
-    rule.format  = classFormat;
+
+    const QString read_keywords[] = {
+        QStringLiteral("^\\s*include\\W"), QStringLiteral("^\\s*read_restart\\W"),
+        QStringLiteral("^\\s*read_data\\W"), QStringLiteral("^\\s*read_dump\\W"),
+        QStringLiteral("^\\s*molecule\\W")};
+    for (const QString &pattern : read_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = readFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString lattice_keywords[] = {
+        QStringLiteral("^\\s*boundary\\W"),     QStringLiteral("^\\s*units\\W"),
+        QStringLiteral("^\\s*atom_style\\W"),   QStringLiteral("^\\s*lattice\\W"),
+        QStringLiteral("^\\s*region\\W"),       QStringLiteral("^\\s*create_box\\W"),
+        QStringLiteral("^\\s*create_atoms\\W"), QStringLiteral("^\\s*dielectric\\W"),
+        QStringLiteral("^\\s*delete_atoms\\W"), QStringLiteral("^\\s*displace_atoms\\W"),
+        QStringLiteral("^\\s*change_box\\W"),   QStringLiteral("^\\s*dimension\\W"),
+        QStringLiteral("^\\s*replicate\\W")};
+    for (const QString &pattern : lattice_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = latticeFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString particle_keywords[] = {
+        QStringLiteral("^\\s*pair_coeff\\W"),     QStringLiteral("^\\s*pair_style\\W"),
+        QStringLiteral("^\\s*pair_modify\\W"),    QStringLiteral("^\\s*pair_write\\W"),
+        QStringLiteral("^\\s*mass\\W"),           QStringLiteral("^\\s*velocity\\W"),
+        QStringLiteral("^\\s*angle_coeff\\W"),    QStringLiteral("^\\s*angle_style\\W"),
+        QStringLiteral("^\\s*angle_write\\W"),    QStringLiteral("^\\s*atom_modify\\W"),
+        QStringLiteral("^\\s*atom_style\\W"),     QStringLiteral("^\\s*bond_coeff\\W"),
+        QStringLiteral("^\\s*bond_style\\W"),     QStringLiteral("^\\s*bond_write\\W"),
+        QStringLiteral("^\\s*create_bonds\\W"),   QStringLiteral("^\\s*delete_bonds\\W"),
+        QStringLiteral("^\\s*kspace_style\\W"),   QStringLiteral("^\\s*kspace_modify\\W"),
+        QStringLiteral("^\\s*dihedral_style\\W"), QStringLiteral("^\\s*dihedral_coeff\\W"),
+        QStringLiteral("^\\s*dihedral_write\\W"), QStringLiteral("^\\s*improper_style\\W"),
+        QStringLiteral("^\\s*improper_coeff\\W"), QStringLiteral("^\\s*labelmap\\W")};
+    for (const QString &pattern : particle_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = particleFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString setup_keywords[] = {QStringLiteral("^\\s*min_style\\W"),
+                                      QStringLiteral("^\\s*min_modify\\W"),
+                                      QStringLiteral("^\\s*fix_modify\\W"),
+                                      QStringLiteral("^\\s*run_style\\W"),
+                                      QStringLiteral("^\\s*timestep\\W"),
+                                      QStringLiteral("^\\s*neighbor\\W"),
+                                      QStringLiteral("^\\s*neigh_modify\\W"),
+                                      QStringLiteral("^\\s*fix\\W"),
+                                      QStringLiteral("^\\s*unfix\\W"),
+                                      QStringLiteral("^\\s*suffix\\W"),
+                                      QStringLiteral("^\\s*special_bonds\\W"),
+                                      QStringLiteral("^\\s*balance\\W"),
+                                      QStringLiteral("^\\s*box\\W"),
+                                      QStringLiteral("^\\s*clear\\W"),
+                                      QStringLiteral("^\\s*comm_modify\\W"),
+                                      QStringLiteral("^\\s*comm_style\\W"),
+                                      QStringLiteral("^\\s*newton\\W"),
+                                      QStringLiteral("^\\s*package\\W"),
+                                      QStringLiteral("^\\s*processors\\W"),
+                                      QStringLiteral("^\\s*reset_atoms\\W"),
+                                      QStringLiteral("^\\s*dump_modify\\W"),
+                                      QStringLiteral("^\\s*reset_ids\\W"),
+                                      QStringLiteral("^\\s*reset_timestep\\W"),
+                                      QStringLiteral("^\\s*label\\W"),
+                                      QStringLiteral("^\\s*jump\\W"),
+                                      QStringLiteral("^\\s*next\\W"),
+                                      QStringLiteral("^\\s*loop\\W")
+
+    };
+    for (const QString &pattern : setup_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = setupFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString run_keywords[] = {QStringLiteral("^\\s*minimize\\W"),
+                                    QStringLiteral("^\\s*minimize/kk\\W"),
+                                    QStringLiteral("^\\s*run\\W"),
+                                    QStringLiteral("^\\s*rerun\\W"),
+                                    QStringLiteral("^\\s*tad\\W"),
+                                    QStringLiteral("^\\s*neb\\W"),
+                                    QStringLiteral("^\\s*neb/spin\\W"),
+                                    QStringLiteral("^\\s*prd\\W"),
+                                    QStringLiteral("^\\s*quit\\W"),
+                                    QStringLiteral("^\\s*server\\W"),
+                                    QStringLiteral("^\\s*temper/npt\\W"),
+                                    QStringLiteral("^\\s*temper/grem\\W"),
+                                    QStringLiteral("^\\s*temper\\W"),
+                                    QStringLiteral("^\\s*message\\W"),
+                                    QStringLiteral("^\\s*hyper\\W"),
+                                    QStringLiteral("^\\s*dynamical_matrix\\W"),
+                                    QStringLiteral("^\\s*dynamical_matrix/kk\\W"),
+                                    QStringLiteral("^\\s*third_order\\W"),
+                                    QStringLiteral("^\\s*third_order/kk\\W"),
+                                    QStringLiteral("^\\s*fitpod\\W"),
+                                    QStringLiteral("^\\s*if\\W"),
+                                    QStringLiteral("^\\s*then\\W"),
+                                    QStringLiteral("^\\s*elif\\W"),
+                                    QStringLiteral("^\\s*else\\W")};
+    for (const QString &pattern : run_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = runFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString define_keywords[] = {
+        QStringLiteral("^\\s*variable\\W"),  QStringLiteral("^\\s*group\\W"),
+        QStringLiteral("^\\s*compute\\W"),   QStringLiteral("^\\s*python\\W"),
+        QStringLiteral("^\\s*set\\W"),       QStringLiteral("^\\s*uncompute\\W"),
+        QStringLiteral("^\\s*kim_query\\W"), QStringLiteral("^\\s*kim\\W"),
+        QStringLiteral("^\\s*group2ndx\\W"), QStringLiteral("^\\s*ndx2group\\W"),
+        QStringLiteral("^\\s*INF\\W"),       QStringLiteral("^\\s*EDGE\\W"),
+        QStringLiteral("^\\s*NULL\\W"),      QStringLiteral("^\\s*&\\W"),
+        QStringLiteral("^\\s*mdi\\W")};
+    for (const QString &pattern : define_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = defineFormat;
+        highlightingRules.append(rule);
+    }
+
+    const QString number_keywords[] = {
+        QStringLiteral("(^|\\s+)[0-9]+"),                            // integer
+        QStringLiteral("(^|\\s+)[0-9]+\\.[0-9]*[edED]?[-+]?[0-9]*"), // floating point 1
+        QStringLiteral("(^|\\s+)[0-9]*\\.[0-9]+[edED]?[-+]?[0-9]*"), // floating point 2
+    };
+    for (const QString &pattern : number_keywords) {
+        rule.pattern = QRegularExpression(pattern);
+        rule.format  = numberFormat;
+        highlightingRules.append(rule);
+    }
+
+    // comments, must come before strings but after other keywords.
+    rule.pattern = QRegularExpression("#.*");
+    rule.format  = commentFormat;
     highlightingRules.append(rule);
 
-    quotationFormat.setForeground(Qt::darkGreen);
-    rule.pattern = QRegularExpression(QStringLiteral("\".*\""));
-    rule.format  = quotationFormat;
+    // strings, must come last so it overwrites other formatting
+    rule.pattern = QRegularExpression("(\".*\"|'.*')");
+    rule.format  = stringFormat;
     highlightingRules.append(rule);
-
-    functionFormat.setFontItalic(true);
-    functionFormat.setForeground(Qt::blue);
-    rule.pattern = QRegularExpression(QStringLiteral("\\b[A-Za-z0-9_]+(?=\\()"));
-    rule.format  = functionFormat;
-    highlightingRules.append(rule);
-    singleLineCommentFormat.setForeground(Qt::red);
-    rule.pattern = QRegularExpression(QStringLiteral("//[^\n]*"));
-    rule.format  = singleLineCommentFormat;
-    highlightingRules.append(rule);
-
-    multiLineCommentFormat.setForeground(Qt::red);
-
-    commentStartExpression = QRegularExpression(QStringLiteral("/\\*"));
-    commentEndExpression   = QRegularExpression(QStringLiteral("\\*/"));
 }
 
 void Highlighter::highlightBlock(const QString &text)
@@ -76,22 +201,6 @@ void Highlighter::highlightBlock(const QString &text)
             setFormat(match.capturedStart(), match.capturedLength(), rule.format);
         }
     }
-    setCurrentBlockState(0);
-    int startIndex = 0;
-    if (previousBlockState() != 1) startIndex = text.indexOf(commentStartExpression);
-    while (startIndex >= 0) {
-        QRegularExpressionMatch match = commentEndExpression.match(text, startIndex);
-        int endIndex                  = match.capturedStart();
-        int commentLength             = 0;
-        if (endIndex == -1) {
-            setCurrentBlockState(1);
-            commentLength = text.length() - startIndex;
-        } else {
-            commentLength = endIndex - startIndex + match.capturedLength();
-        }
-        setFormat(startIndex, commentLength, multiLineCommentFormat);
-        startIndex = text.indexOf(commentStartExpression, startIndex + commentLength);
-    }
 }
 // Local Variables:
 // c-basic-offset: 4
diff --git a/tools/lammps-gui/highlighter.h b/tools/lammps-gui/highlighter.h
index d3dc60bb5b..234333924e 100644
--- a/tools/lammps-gui/highlighter.h
+++ b/tools/lammps-gui/highlighter.h
@@ -14,12 +14,11 @@
 #ifndef HIGHLIGHTER_H
 #define HIGHLIGHTER_H
 
-#include <QSyntaxHighlighter>
 #include <QRegularExpression>
+#include <QSyntaxHighlighter>
 #include <QTextCharFormat>
 
-class Highlighter : public QSyntaxHighlighter
-{
+class Highlighter : public QSyntaxHighlighter {
     Q_OBJECT
 
 public:
@@ -29,22 +28,23 @@ protected:
     void highlightBlock(const QString &text) override;
 
 private:
-    struct HighlightingRule
-    {
+    struct HighlightingRule {
         QRegularExpression pattern;
         QTextCharFormat format;
     };
     QVector<HighlightingRule> highlightingRules;
 
-    QRegularExpression commentStartExpression;
-    QRegularExpression commentEndExpression;
+    QTextCharFormat outputFormat;
+    QTextCharFormat readFormat;
+    QTextCharFormat latticeFormat;
+    QTextCharFormat particleFormat;
+    QTextCharFormat setupFormat;
+    QTextCharFormat runFormat;
+    QTextCharFormat defineFormat;
 
-    QTextCharFormat keywordFormat;
-    QTextCharFormat classFormat;
-    QTextCharFormat singleLineCommentFormat;
-    QTextCharFormat multiLineCommentFormat;
-    QTextCharFormat quotationFormat;
-    QTextCharFormat functionFormat;
+    QTextCharFormat numberFormat;
+    QTextCharFormat stringFormat;
+    QTextCharFormat commentFormat;
 };
 #endif
 // Local Variables:

From 368be8ac39df5c444af0772414812140d0273e01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 21:40:54 -0400
Subject: [PATCH 149/247] update list of keywords for VIM syntax highlighting

---
 tools/vim/lammps.vim | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index 9565d0a86e..25c18f4a9c 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -17,19 +17,19 @@ syn keyword     lammpsLattice   delete_atoms displace_atoms change_box dimension
 syn keyword     lammpsParticle  pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style angle_write
 syn keyword     lammpsParticle  atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
 syn keyword     lammpsParticle  kspace_modify dihedral_style dihedral_coeff dihedral_write improper_style improper_coeff labelmap
-syn keyword     lammpsSetup     min_style min_modify fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
+syn keyword     lammpsSetup     min_style min_modify fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds dump_modify
 syn keyword     lammpsSetup     balance box clear comm_modify comm_style newton package processors reset_atoms reset_ids reset_timestep
 syn keyword     lammpsRun       minimize minimize/kk run rerun tad neb neb/spin prd quit server temper/npt temper/grem temper
 syn keyword     lammpsRun       message hyper dynamical_matrix dynamical_matrix/kk third_order third_order/kk fitpod
 syn keyword     lammpsDefine    variable group compute python set uncompute kim_query kim group2ndx ndx2group mdi
 
-syn keyword     lammpsRepeat    jump next loop
+syn keyword     lammpsRepeat    jump next loop label
 
 syn keyword     lammpsOperator  equal add sub mult div
 
 syn keyword     lammpsConditional if then elif else
 
-syn keyword     lammpsSpecial   EDGE NULL &
+syn keyword     lammpsSpecial   EDGE NULL INF &
 
 syn region      lammpsString    start=+'+ end=+'+       oneline
 syn region      lammpsString    start=+"+ end=+"+       oneline

From e4dde8ebd4dabc0084f4690d69cffdc11a7855b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 23:15:19 -0400
Subject: [PATCH 150/247] fix shortcut implementation for log windows

---
 tools/lammps-gui/lammpsgui.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index ffbfc73bb6..6dfe7f71be 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -210,7 +210,7 @@ void LammpsGui::run_buffer()
     box->setLineWrapMode(QPlainTextEdit::NoWrap);
     box->setMinimumSize(800, 600);
     QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), box);
-//    QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close());
+    QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close);
 
     box->show();
 

From e548c0bde61cb4f4d13a6012b296be5d64b283dc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 25 Jul 2023 23:39:29 -0400
Subject: [PATCH 151/247] add todo list

---
 tools/lammps-gui/TODO.md | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)
 create mode 100644 tools/lammps-gui/TODO.md

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
new file mode 100644
index 0000000000..6e4dac70cd
--- /dev/null
+++ b/tools/lammps-gui/TODO.md
@@ -0,0 +1,24 @@
+LAMMPS-GUI TODO list:
+
+# Short term goals
+
+- add indicator for when the file in editor is modified (-> status bar?)
+- add dialog when exiting asking if file should be saved when it is modified
+- add indicator for a running calculation (-> status bar?)
+- add CTRL-q hotkey to log windows so you can exit the entire application
+- add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
+- add "syntax check" with enabled "-skiprun" flag.
+- add settings dialog where certain properties can be set through customizing the LAMMPS command line
+   + enable/disable OpenMP (via suffix), select number of OpenMP threads
+   + toggle whether captured screen output should include input file echo
+   + select Font
+- store settings/preferences when changed and read at startup
+- add list of recently used files to file dialog (and also write to state on exit) (note: must store full path!)
+
+# Long term ideas
+- support single stepping, i.e. process input line by line (need to detect continuation chars!) with highlighting active line(s)
+- run LAMMMPS instance in a separate thread, modify capture to regularly poll pipe and retrieve/append output while job is running
+- have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
+- support text completion as done with lammps-shell
+- have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose)
+  (embed html viewer to render pages locally, mathjax??)

From 984a311dce67a9025145243a7b71b42b7412d776 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 01:29:30 -0400
Subject: [PATCH 152/247] make compatible with windows cross-compiler

---
 tools/lammps-gui/stdcapture.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index 4932ef3d27..610f08b92b 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -15,7 +15,7 @@
 
 #include "stdcapture.h"
 
-#ifdef _MSC_VER
+#ifdef _WIN32
 #include <io.h>
 #define popen _popen
 #define pclose _pclose
@@ -43,7 +43,7 @@ StdCapture::StdCapture() : m_capturing(false), m_oldStdOut(0)
 
     m_pipe[READ]  = 0;
     m_pipe[WRITE] = 0;
-#if _MSC_VER
+#if _WIN32
     if (pipe(m_pipe, 65536, O_BINARY) == -1) return;
 #else
     if (pipe(m_pipe) == -1) return;
@@ -84,7 +84,7 @@ bool StdCapture::EndCapture()
         bytesRead  = 0;
         fd_blocked = false;
 
-#ifdef _MSC_VER
+#ifdef _WIN32
         if (!eof(m_pipe[READ])) {
             bytesRead = read(m_pipe[READ], buf, bufSize - 1);
         }

From e6dc5822c339d5aea776c15d4574d32e57d3111f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 02:33:06 -0400
Subject: [PATCH 153/247] more flexible font search

---
 tools/lammps-gui/lammpsgui.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 6dfe7f71be..f42f7de776 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -36,7 +36,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     capturer = new StdCapture;
 
     QFont text_font;
-    text_font.setFamily("Consolas");
+    text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
@@ -203,7 +203,7 @@ void LammpsGui::run_buffer()
     box->setReadOnly(true);
 
     QFont text_font;
-    text_font.setFamily("Consolas");
+    text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     box->document()->setDefaultFont(text_font);

From 89b92e8b138b7a7843fb2a98fcf306fa5699e1b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 02:33:32 -0400
Subject: [PATCH 154/247] make "warning" boxes on errors "critical"

---
 tools/lammps-gui/lammpsgui.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index f42f7de776..695db5fb0d 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -219,8 +219,8 @@ void LammpsGui::run_buffer()
         char errorbuf[BUFLEN];
         lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
 
-        QMessageBox::warning(this, "LAMMPS-GUI Error",
-                             QString("Error running LAMMPS:\n\n") + errorbuf);
+        QMessageBox::critical(this, "LAMMPS-GUI Error",
+                              QString("Error running LAMMPS:\n\n") + errorbuf);
     }
 }
 
@@ -254,7 +254,7 @@ void LammpsGui::start_lammps()
         char errorbuf[BUFLEN];
         lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
 
-        QMessageBox::warning(this, "LAMMPS-GUI Error",
+        QMessageBox::critical(this, "LAMMPS-GUI Error",
                              QString("Error launching LAMMPS:\n\n") + errorbuf);
     }
 }

From c96e4d59dacacbf688bdbc951e75ec6a8dae62f9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 02:33:50 -0400
Subject: [PATCH 155/247] print more config info in about dialog

---
 tools/lammps-gui/lammpsgui.cpp | 25 +++++++++++++++++++++----
 1 file changed, 21 insertions(+), 4 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 695db5fb0d..c10979f322 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -236,10 +236,27 @@ void LammpsGui::about()
 {
     start_lammps();
 
-    std::string version = "This is LAMMPS-GUI version 0.1\n";
-    if (lammps_handle)
-        version += "using LAMMPS Version " + std::to_string(lammps_version(lammps_handle));
-    QMessageBox::information(this, "About LAMMPS-GUI", version.c_str());
+    std::string version = "This is LAMMPS-GUI version 0.1";
+    capturer->BeginCapture();
+    lammps_commands_string(lammps_handle, "info config");
+    capturer->EndCapture();
+    std::string info = capturer->GetCapture();
+    auto start       = info.find("LAMMPS version:");
+    auto end         = info.find("Info-Info-Info", start);
+    QMessageBox msg;
+    msg.setWindowTitle("About LAMMPS-GUI");
+    msg.setText(version.c_str());
+    msg.setInformativeText(std::string(info, start, end - start).c_str());
+    msg.setIcon(QMessageBox::NoIcon);
+    msg.setStandardButtons(QMessageBox::Ok);
+    QFont font;
+    font.setFamilies(QStringList({"Sans", "Arial", "Helvetica"}));
+    font.setFixedPitch(true);
+    font.setStyleHint(QFont::TypeWriter);
+    font.setPointSize(8);
+    font.setWeight(QFont::Medium);
+    msg.setFont(font);
+    msg.exec();
 }
 
 void LammpsGui::start_lammps()

From cde3328927f1b1962fa4914a3e71fc7cf8e48a89 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 08:42:08 -0400
Subject: [PATCH 156/247] update todo list

---
 tools/lammps-gui/TODO.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 6e4dac70cd..a589592464 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,8 +3,10 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add indicator for when the file in editor is modified (-> status bar?)
+- add indicator icon (red/green "LED/lamp") to status bar indicating presense of a "runnable" LAMMPS instance
+- add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
+- add "View" entry to menu bar, where dialog windows may be enabled/disabled (e.g. Render)
 - add dialog when exiting asking if file should be saved when it is modified
-- add indicator for a running calculation (-> status bar?)
 - add CTRL-q hotkey to log windows so you can exit the entire application
 - add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag.

From 3287d79e9d176908ee59ff1ceed0b04d8761f7de Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 08:43:26 -0400
Subject: [PATCH 157/247] tweak/correct highlighting

---
 tools/lammps-gui/highlighter.cpp | 32 ++++++++++++++++++++------------
 1 file changed, 20 insertions(+), 12 deletions(-)

diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp
index d31c8dfc91..3e75cb56d4 100644
--- a/tools/lammps-gui/highlighter.cpp
+++ b/tools/lammps-gui/highlighter.cpp
@@ -92,13 +92,10 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
 
     const QString setup_keywords[] = {QStringLiteral("^\\s*min_style\\W"),
                                       QStringLiteral("^\\s*min_modify\\W"),
-                                      QStringLiteral("^\\s*fix_modify\\W"),
                                       QStringLiteral("^\\s*run_style\\W"),
                                       QStringLiteral("^\\s*timestep\\W"),
                                       QStringLiteral("^\\s*neighbor\\W"),
                                       QStringLiteral("^\\s*neigh_modify\\W"),
-                                      QStringLiteral("^\\s*fix\\W"),
-                                      QStringLiteral("^\\s*unfix\\W"),
                                       QStringLiteral("^\\s*suffix\\W"),
                                       QStringLiteral("^\\s*special_bonds\\W"),
                                       QStringLiteral("^\\s*balance\\W"),
@@ -155,15 +152,25 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
         highlightingRules.append(rule);
     }
 
-    const QString define_keywords[] = {
-        QStringLiteral("^\\s*variable\\W"),  QStringLiteral("^\\s*group\\W"),
-        QStringLiteral("^\\s*compute\\W"),   QStringLiteral("^\\s*python\\W"),
-        QStringLiteral("^\\s*set\\W"),       QStringLiteral("^\\s*uncompute\\W"),
-        QStringLiteral("^\\s*kim_query\\W"), QStringLiteral("^\\s*kim\\W"),
-        QStringLiteral("^\\s*group2ndx\\W"), QStringLiteral("^\\s*ndx2group\\W"),
-        QStringLiteral("^\\s*INF\\W"),       QStringLiteral("^\\s*EDGE\\W"),
-        QStringLiteral("^\\s*NULL\\W"),      QStringLiteral("^\\s*&\\W"),
-        QStringLiteral("^\\s*mdi\\W")};
+    const QString define_keywords[] = {QStringLiteral("^\\s*variable\\W"),
+                                       QStringLiteral("^\\s*group\\W"),
+                                       QStringLiteral("^\\s*compute\\W"),
+                                       QStringLiteral("^\\s*python\\W"),
+                                       QStringLiteral("^\\s*set\\W"),
+                                       QStringLiteral("^\\s*uncompute\\W"),
+                                       QStringLiteral("^\\s*kim_query\\W"),
+                                       QStringLiteral("^\\s*kim\\W"),
+                                       QStringLiteral("^\\s*group2ndx\\W"),
+                                       QStringLiteral("^\\s*ndx2group\\W"),
+                                       QStringLiteral("^\\s*compute_modify\\W"),
+                                       QStringLiteral("^\\s*fix_modify\\W"),
+                                       QStringLiteral("^\\s*fix\\W"),
+                                       QStringLiteral("^\\s*unfix\\W"),
+                                       QStringLiteral("^\\s*INF\\W"),
+                                       QStringLiteral("^\\s*EDGE\\W"),
+                                       QStringLiteral("^\\s*NULL\\W"),
+                                       QStringLiteral("^\\s*&\\s*$"),
+                                       QStringLiteral("^\\s*mdi\\W")};
     for (const QString &pattern : define_keywords) {
         rule.pattern = QRegularExpression(pattern);
         rule.format  = defineFormat;
@@ -174,6 +181,7 @@ Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
         QStringLiteral("(^|\\s+)[0-9]+"),                            // integer
         QStringLiteral("(^|\\s+)[0-9]+\\.[0-9]*[edED]?[-+]?[0-9]*"), // floating point 1
         QStringLiteral("(^|\\s+)[0-9]*\\.[0-9]+[edED]?[-+]?[0-9]*"), // floating point 2
+        QStringLiteral("(^|\\s+)[0-9]+([edED][-+]?[0-9]+)?")         // floating point 3
     };
     for (const QString &pattern : number_keywords) {
         rule.pattern = QRegularExpression(pattern);

From 0120c7b8b7945f3740852245afc8353e10a99fe2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 08:43:55 -0400
Subject: [PATCH 158/247] add permanent text field for status to status bar

---
 tools/lammps-gui/lammpsgui.cpp | 12 ++++++++++--
 tools/lammps-gui/lammpsgui.h   |  2 ++
 2 files changed, 12 insertions(+), 2 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c10979f322..d39c1b8ec3 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -16,6 +16,7 @@
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
+//#include <QApplication>
 #include <QFileDialog>
 #include <QFileInfo>
 #include <QFont>
@@ -67,6 +68,9 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
         open_file(filename);
     else
         setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
+    status = new QLabel("Ready.");
+    status->setFixedWidth(300);
+    ui->statusbar->addWidget(status);
 }
 
 LammpsGui::~LammpsGui()
@@ -74,6 +78,7 @@ LammpsGui::~LammpsGui()
     delete ui;
     delete highlighter;
     delete capturer;
+    delete status;
 }
 
 void LammpsGui::new_document()
@@ -190,6 +195,8 @@ void LammpsGui::redo()
 
 void LammpsGui::run_buffer()
 {
+    status->setText("Running LAMMPS. Please wait...");
+    status->repaint();
     start_lammps();
     if (!lammps_handle) return;
     clear();
@@ -198,10 +205,12 @@ void LammpsGui::run_buffer()
     lammps_commands_string(lammps_handle, buffer.c_str());
     capturer->EndCapture();
     auto log = capturer->GetCapture();
+    status->setText("Ready.");
+
     auto box = new QPlainTextEdit();
     box->document()->setPlainText(log.c_str());
     box->setReadOnly(true);
-
+    box->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " + current_file);
     QFont text_font;
     text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
     text_font.setFixedPitch(true);
@@ -211,7 +220,6 @@ void LammpsGui::run_buffer()
     box->setMinimumSize(800, 600);
     QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), box);
     QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close);
-
     box->show();
 
     if (lammps_has_error(lammps_handle)) {
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 3ee82b97a8..9be734321a 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -16,6 +16,7 @@
 
 #include <QMainWindow>
 #include <QString>
+#include <QLabel>
 
 // forward declarations
 
@@ -59,6 +60,7 @@ private:
     Ui::LammpsGui *ui;
     Highlighter *highlighter;
     StdCapture *capturer;
+    QLabel *status;
 
     QString current_file;
     QString current_dir;

From e0ed11a053587dd50cf92094d0b505b8f61a7704 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 18:25:13 -0400
Subject: [PATCH 159/247] add option to load LAMMPS library dynamically at
 runtime as plugin

---
 tools/lammps-gui/CMakeLists.txt | 20 +++++++--
 tools/lammps-gui/lammpsgui.cpp  | 75 ++++++++++++++++++++++++++++++++-
 tools/lammps-gui/lammpsgui.h    |  1 +
 3 files changed, 91 insertions(+), 5 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index f2f56a6c07..5b0bc0c533 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -11,10 +11,13 @@ set(CMAKE_AUTORCC ON)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
+option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library as plugin" OFF)
+
 # when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
 if(LAMMPS_DIR)
   set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
   set(LAMMPS_LIBRARY lammps)
+  set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
 else()
   # NOTE: the next line should be commented out when used outside of the LAMMPS package
   get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
@@ -25,7 +28,7 @@ else()
   # find LAMMPS library
   find_library(LAMMPS_LIBRARY
     NAMES lammps lammps_serial
-    HINTS ${LAMMPS_HEADER_DIR}/../build ${LAMMPS_HEADER_DIR}/../build-clang ${LAMMPS_HEADER_DIR}/../build-test ${LAMMPS_HEADER_DIR}
+    HINTS ${LAMMPS_LIB_DIR} ${LAMMPS_HEADER_DIR}/../build ${LAMMPS_HEADER_DIR}/../build-clang ${LAMMPS_HEADER_DIR}/../build-test ${LAMMPS_HEADER_DIR}
     REQUIRED
   )
   # by default, install into $HOME/.local (not /usr/local),
@@ -51,6 +54,11 @@ endif()
 find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
 find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
 
+if(LAMMPS_GUI_USE_PLUGIN)
+  enable_language(C)
+  set(PLUGIN_LOADER_SRC ${LAMMPS_PLUGINLIB_DIR}/liblammpsplugin.c)
+endif()
+
 set(PROJECT_SOURCES
   main.cpp
   codeeditor.cpp
@@ -62,6 +70,7 @@ set(PROJECT_SOURCES
   lammpsgui.h
   lammpsgui.ui
   stdcapture.cpp
+  ${PLUGIN_LOADER_SRC}
 )
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
@@ -87,9 +96,14 @@ else()
     endif()
 endif()
 
-target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
+if(LAMMPS_GUI_USE_PLUGIN)
+  target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_USE_PLUGIN)
+  target_include_directories(lammps-gui PRIVATE ${LAMMPS_PLUGINLIB_DIR})
+else()
+  target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
+  target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
+endif()
 target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
-target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
 
 set_target_properties(lammps-gui PROPERTIES
     MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index d39c1b8ec3..9411db1406 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -26,10 +26,14 @@
 #include <QTextStream>
 #include <string>
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+#include "liblammpsplugin.h"
+#else
 #include "library.h"
+#endif
 
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
-    QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
+    QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr), plugin_handle(nullptr)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -71,6 +75,19 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     status = new QLabel("Ready.");
     status->setFixedWidth(300);
     ui->statusbar->addWidget(status);
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    liblammpsplugin_t *plugin = liblammpsplugin_load("liblammps.so");
+    if (!plugin) plugin = liblammpsplugin_load("liblammps.dylib");
+    if (!plugin) plugin = liblammpsplugin_load("liblammps.dll");
+    bool do_exit = !plugin || (plugin && plugin->abiversion != LAMMPSPLUGIN_ABI_VERSION);
+    if (!plugin) QMessageBox::critical(this, "Warning", "Cannot open LAMMPS shared library file");
+    if (plugin && (plugin->abiversion != LAMMPSPLUGIN_ABI_VERSION))
+        QMessageBox::critical(this, "Warning",
+                              "ERROR: LAMMPS lib plugin ABI version does not match");
+    plugin_handle = plugin;
+    if (do_exit) exit(1);
+#endif
 }
 
 LammpsGui::~LammpsGui()
@@ -85,7 +102,12 @@ void LammpsGui::new_document()
 {
     current_file.clear();
     ui->textEdit->document()->setPlainText(QString());
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->close(lammps_handle);
+#else
     if (lammps_handle) lammps_close(lammps_handle);
+#endif
     lammps_handle = nullptr;
     setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
@@ -153,12 +175,22 @@ void LammpsGui::save_as()
 
 void LammpsGui::quit()
 {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    if (lammps_handle) {
+        liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
+        plugin->close(lammps_handle);
+        plugin->mpi_finalize();
+        plugin->kokkos_finalize();
+        plugin->python_finalize();
+    }
+#else
     if (lammps_handle) {
         lammps_close(lammps_handle);
         lammps_mpi_finalize();
         lammps_kokkos_finalize();
         lammps_python_finalize();
     }
+#endif
     QCoreApplication::quit();
 }
 
@@ -202,7 +234,12 @@ void LammpsGui::run_buffer()
     clear();
     capturer->BeginCapture();
     std::string buffer = ui->textEdit->toPlainText().toStdString();
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
+    plugin->commands_string(lammps_handle, buffer.c_str());
+#else
     lammps_commands_string(lammps_handle, buffer.c_str());
+#endif
     capturer->EndCapture();
     auto log = capturer->GetCapture();
     status->setText("Ready.");
@@ -222,6 +259,16 @@ void LammpsGui::run_buffer()
     QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close);
     box->show();
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    if (plugin->has_error(lammps_handle)) {
+        constexpr int BUFLEN = 1024;
+        char errorbuf[BUFLEN];
+        plugin->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+
+        QMessageBox::critical(this, "LAMMPS-GUI Error",
+                              QString("Error running LAMMPS:\n\n") + errorbuf);
+    }
+#else
     if (lammps_has_error(lammps_handle)) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];
@@ -230,12 +277,17 @@ void LammpsGui::run_buffer()
         QMessageBox::critical(this, "LAMMPS-GUI Error",
                               QString("Error running LAMMPS:\n\n") + errorbuf);
     }
+#endif
 }
 
 void LammpsGui::clear()
 {
     if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, "clear");
+#else
         lammps_command(lammps_handle, "clear");
+#endif
     }
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
@@ -246,7 +298,11 @@ void LammpsGui::about()
 
     std::string version = "This is LAMMPS-GUI version 0.1";
     capturer->BeginCapture();
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, "info config");
+#else
     lammps_commands_string(lammps_handle, "info config");
+#endif
     capturer->EndCapture();
     std::string info = capturer->GetCapture();
     auto start       = info.find("LAMMPS version:");
@@ -272,6 +328,20 @@ void LammpsGui::start_lammps()
     char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
     int nargs    = sizeof(args) / sizeof(char *);
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
+
+    // Create LAMMPS instance if not already present
+    if (!lammps_handle) lammps_handle = plugin->open_no_mpi(nargs, args, nullptr);
+    if (plugin->has_error(lammps_handle)) {
+        constexpr int BUFLEN = 1024;
+        char errorbuf[BUFLEN];
+        plugin->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+
+        QMessageBox::critical(this, "LAMMPS-GUI Error",
+                              QString("Error launching LAMMPS:\n\n") + errorbuf);
+    }
+#else
     // Create LAMMPS instance if not already present
     if (!lammps_handle) lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
     if (lammps_has_error(lammps_handle)) {
@@ -280,8 +350,9 @@ void LammpsGui::start_lammps()
         lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
 
         QMessageBox::critical(this, "LAMMPS-GUI Error",
-                             QString("Error launching LAMMPS:\n\n") + errorbuf);
+                              QString("Error launching LAMMPS:\n\n") + errorbuf);
     }
+#endif
 }
 
 // Local Variables:
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 9be734321a..875b9c304c 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -65,6 +65,7 @@ private:
     QString current_file;
     QString current_dir;
     void *lammps_handle;
+    void *plugin_handle;
 };
 
 #endif // LAMMPSGUI_H

From 1698587a40304785c71b624405b51a9047289e8a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 18:25:25 -0400
Subject: [PATCH 160/247] add a readme file

---
 tools/lammps-gui/README.md | 38 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 38 insertions(+)
 create mode 100644 tools/lammps-gui/README.md

diff --git a/tools/lammps-gui/README.md b/tools/lammps-gui/README.md
new file mode 100644
index 0000000000..d2481f8e69
--- /dev/null
+++ b/tools/lammps-gui/README.md
@@ -0,0 +1,38 @@
+LAMMPS GUI
+
+# Overview
+
+This is essentially a small graphical text editor that is linked to the LAMMPS
+library and thus can run LAMMPS using the contents of the text buffer as input.
+The output of the run is captured and displayed in a separate window dialog.
+
+# Prerequisites and portability
+
+The GUI is programmed with the Qt cross-platform GUI toolkit, currently using
+version 5.15LTS. It has been compiled and tested on:
+- Fedora Linux 38 x86\_64
+- Apple macOS 12 (Monterey) x86\_64
+- Windows 10 x86_64 (via MinGW Linux to Windows cross-compiler)
+
+To compile you need to have LAMMPS compiled (so it can be linked to the LAMMPS
+C-library interface) and Qt 5.15LTS installed.
+
+# Compilation
+
+The source is bundled with the LAMMPS source code distribution and thus can be
+built as part of the regular LAMMPS build by setting `-D BUILD_LAMMPS_GUI=on`.
+All other settings are then inherited from the regular LAMMPS build.
+
+It is also possible to build the GUI as a standalone compilation, then the
+CMake configuration needs to be told where to find the LAMMPS headers and
+the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`. CMake
+will try to guess a build folder with the LAMMPS library from that path,
+but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`.
+
+It is also possible to compile the GUI without embedding the LAMMPS library
+directly, but to dynamically load it later as a shared library. This has
+the advantage that you can update LAMMPS without having to recompile the GUI.
+This is triggered by setting `-D LAMMPS_GUI_USE_PLUGIN=on` and then
+`-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader`. Typically, this
+would be the `examples/COUPLE/plugin` folder of the LAMMPS distribution.
+

From f3e54cada10a971ccb2b92b0aee726d4557bcf7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 18:54:24 -0400
Subject: [PATCH 161/247] small layout tweaks

---
 tools/lammps-gui/lammpsgui.cpp |  1 -
 tools/lammps-gui/lammpsgui.ui  | 24 +++++++++---------------
 2 files changed, 9 insertions(+), 16 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 9411db1406..742211e07d 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -58,7 +58,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste);
     connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
-    connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
 
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 19fd799c31..1e53c0b068 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,7 +25,13 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="CodeEditor" name="textEdit" native="true"/>
+      <widget class="CodeEditor" name="textEdit" native="true">
+       <property name="font">
+        <font>
+         <family>DejaVu Sans Mono</family>
+        </font>
+       </property>
+      </widget>
      </item>
     </layout>
    </widget>
@@ -62,16 +68,9 @@
     <addaction name="actionCut"/>
     <addaction name="actionPaste"/>
    </widget>
-   <widget class="QMenu" name="menuRun">
-    <property name="title">
-     <string>&amp;Run</string>
-    </property>
-    <addaction name="actionClear"/>
-    <addaction name="actionRun_Buffer"/>
-   </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
-   <addaction name="menuRun"/>
+   <addaction name="actionRun_Buffer"/>
    <addaction name="actionAbout_LAMMPS_GUI"/>
   </widget>
   <widget class="QStatusBar" name="statusbar"/>
@@ -155,14 +154,9 @@
     <string>Ctrl+Shift+Z</string>
    </property>
   </action>
-  <action name="actionClear">
-   <property name="text">
-    <string>&amp;Clear</string>
-   </property>
-  </action>
   <action name="actionRun_Buffer">
    <property name="text">
-    <string>&amp;Execute Buffer</string>
+    <string>&amp;Run</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+Return</string>

From a62d1be3e6f4b52cb9448afcfab7142d580b8a3a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Jul 2023 22:39:09 -0400
Subject: [PATCH 162/247] add icons to menu bar

---
 tools/lammps-gui/lammpsgui.ui   | 85 ++++++++++++++++++++++++++++++++-
 tools/lammps-gui/stdcapture.cpp |  2 +-
 2 files changed, 84 insertions(+), 3 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 1e53c0b068..b9f4c7deb5 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -42,7 +42,7 @@
      <x>0</x>
      <y>0</y>
      <width>800</width>
-     <height>23</height>
+     <height>24</height>
     </rect>
    </property>
    <widget class="QMenu" name="menuFile">
@@ -75,88 +75,166 @@
   </widget>
   <widget class="QStatusBar" name="statusbar"/>
   <action name="actionNew">
+   <property name="icon">
+    <iconset theme="document-new"/>
+   </property>
    <property name="text">
     <string>&amp;New</string>
    </property>
+   <property name="toolTip">
+    <string>Start a New Input File</string>
+   </property>
+   <property name="statusTip">
+    <string>Start a New Input File</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+N</string>
    </property>
   </action>
   <action name="actionOpen">
+   <property name="icon">
+    <iconset theme="document-open"/>
+   </property>
    <property name="text">
     <string>&amp;Open</string>
    </property>
+   <property name="toolTip">
+    <string>Open an Input File</string>
+   </property>
+   <property name="statusTip">
+    <string>Open an Input File</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+O</string>
    </property>
   </action>
   <action name="actionSave">
+   <property name="icon">
+    <iconset theme="document-save"/>
+   </property>
    <property name="text">
     <string>&amp;Save</string>
    </property>
+   <property name="toolTip">
+    <string>Save Input File</string>
+   </property>
+   <property name="statusTip">
+    <string>Save Input File</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+S</string>
    </property>
   </action>
   <action name="actionSave_As">
+   <property name="icon">
+    <iconset theme="document-save-as"/>
+   </property>
    <property name="text">
     <string>Save &amp;As</string>
    </property>
+   <property name="toolTip">
+    <string>Save Input File As...</string>
+   </property>
+   <property name="statusTip">
+    <string>Save Input File As...</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+Shift+S</string>
    </property>
   </action>
   <action name="actionQuit">
+   <property name="icon">
+    <iconset theme="application-exit"/>
+   </property>
    <property name="text">
     <string>&amp;Quit</string>
    </property>
+   <property name="toolTip">
+    <string>Quit LAMMPS-GUI</string>
+   </property>
+   <property name="statusTip">
+    <string>Quit LAMMPS-GUI</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+Q</string>
    </property>
   </action>
   <action name="actionCut">
+   <property name="icon">
+    <iconset theme="edit-cut"/>
+   </property>
    <property name="text">
     <string>C&amp;ut</string>
    </property>
+   <property name="statusTip">
+    <string>Cut Selected Text to Clipboard</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+X</string>
    </property>
   </action>
   <action name="actionCopy">
+   <property name="icon">
+    <iconset theme="edit-copy"/>
+   </property>
    <property name="text">
     <string>&amp;Copy</string>
    </property>
+   <property name="statusTip">
+    <string>Copy Selected Text to Clipboard</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+C</string>
    </property>
   </action>
   <action name="actionPaste">
+   <property name="icon">
+    <iconset theme="edit-paste"/>
+   </property>
    <property name="text">
     <string>&amp;Paste</string>
    </property>
+   <property name="statusTip">
+    <string>Paste Text from Clipboard</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+V</string>
    </property>
   </action>
   <action name="actionUndo">
+   <property name="icon">
+    <iconset theme="edit-undo"/>
+   </property>
    <property name="text">
     <string>&amp;Undo</string>
    </property>
+   <property name="statusTip">
+    <string>Undo Edit</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+Z</string>
    </property>
   </action>
   <action name="actionRedo">
+   <property name="icon">
+    <iconset theme="edit-redo"/>
+   </property>
    <property name="text">
     <string>&amp;Redo</string>
    </property>
+   <property name="statusTip">
+    <string>Redo Edit</string>
+   </property>
    <property name="shortcut">
     <string>Ctrl+Shift+Z</string>
    </property>
   </action>
   <action name="actionRun_Buffer">
    <property name="text">
-    <string>&amp;Run</string>
+    <string>&amp;Run LAMMPS</string>
+   </property>
+   <property name="toolTip">
+    <string>Run LAMMPS with Input</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+Return</string>
@@ -166,6 +244,9 @@
    <property name="text">
     <string>&amp;About</string>
    </property>
+   <property name="toolTip">
+    <string>About LAMMPS-GUI</string>
+   </property>
   </action>
  </widget>
  <customwidgets>
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index 610f08b92b..33c7ee9ef3 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -36,7 +36,7 @@
 #include <fcntl.h>
 #include <thread>
 
-StdCapture::StdCapture() : m_capturing(false), m_oldStdOut(0)
+StdCapture::StdCapture() :  m_oldStdOut(0), m_capturing(false)
 {
     // make stdout unbuffered so that we don't need to flush the stream
     setvbuf(stdout, NULL, _IONBF, 0);

From da0669d9883d8510e4d2a83b5b61f250cae3c2e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 02:56:07 -0400
Subject: [PATCH 163/247] implement running LAMMPS asynchonously in a separate
 thread

---
 tools/lammps-gui/CMakeLists.txt   |   2 +
 tools/lammps-gui/TODO.md          |   3 +-
 tools/lammps-gui/lammpsgui.cpp    | 213 ++++++++++++++++++++----------
 tools/lammps-gui/lammpsgui.h      |  12 +-
 tools/lammps-gui/lammpsrunner.cpp |  44 ++++++
 tools/lammps-gui/lammpsrunner.h   |  48 +++++++
 tools/lammps-gui/stdcapture.cpp   |  28 +++-
 tools/lammps-gui/stdcapture.h     |   6 +-
 8 files changed, 279 insertions(+), 77 deletions(-)
 create mode 100644 tools/lammps-gui/lammpsrunner.cpp
 create mode 100644 tools/lammps-gui/lammpsrunner.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 5b0bc0c533..ef68470c94 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -69,6 +69,8 @@ set(PROJECT_SOURCES
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui
+  lammpsrunner.cpp
+  lammpsrunner.h
   stdcapture.cpp
   ${PLUGIN_LOADER_SRC}
 )
diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index a589592464..b01df689e3 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -7,7 +7,7 @@ LAMMPS-GUI TODO list:
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
 - add "View" entry to menu bar, where dialog windows may be enabled/disabled (e.g. Render)
 - add dialog when exiting asking if file should be saved when it is modified
-- add CTRL-q hotkey to log windows so you can exit the entire application
+- add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag.
 - add settings dialog where certain properties can be set through customizing the LAMMPS command line
@@ -19,7 +19,6 @@ LAMMPS-GUI TODO list:
 
 # Long term ideas
 - support single stepping, i.e. process input line by line (need to detect continuation chars!) with highlighting active line(s)
-- run LAMMMPS instance in a separate thread, modify capture to regularly poll pipe and retrieve/append output while job is running
 - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
 - support text completion as done with lammps-shell
 - have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose)
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 742211e07d..a3a1039308 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -12,18 +12,24 @@
 ------------------------------------------------------------------------- */
 
 #include "lammpsgui.h"
+
 #include "highlighter.h"
+#include "lammpsrunner.h"
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
-//#include <QApplication>
 #include <QFileDialog>
 #include <QFileInfo>
 #include <QFont>
+#include <QLabel>
 #include <QMessageBox>
 #include <QPlainTextEdit>
+#include <QProgressBar>
 #include <QShortcut>
+#include <QStatusBar>
 #include <QTextStream>
+#include <QTimer>
+#include <cstring>
 #include <string>
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
@@ -33,7 +39,9 @@
 #endif
 
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
-    QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr), plugin_handle(nullptr)
+    QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
+    status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
+    lammps_handle(nullptr), plugin_handle(nullptr), is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -74,17 +82,21 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     status = new QLabel("Ready.");
     status->setFixedWidth(300);
     ui->statusbar->addWidget(status);
+    progress = new QProgressBar();
+    progress->setRange(0, 1000);
+    progress->setFixedWidth(500);
+    ui->statusbar->addWidget(progress);
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *plugin = liblammpsplugin_load("liblammps.so");
-    if (!plugin) plugin = liblammpsplugin_load("liblammps.dylib");
-    if (!plugin) plugin = liblammpsplugin_load("liblammps.dll");
-    bool do_exit = !plugin || (plugin && plugin->abiversion != LAMMPSPLUGIN_ABI_VERSION);
-    if (!plugin) QMessageBox::critical(this, "Warning", "Cannot open LAMMPS shared library file");
-    if (plugin && (plugin->abiversion != LAMMPSPLUGIN_ABI_VERSION))
+    liblammpsplugin_t *lammps = liblammpsplugin_load("liblammps.so");
+    if (!lammps) lammps = liblammpsplugin_load("liblammps.dylib");
+    if (!lammps) lammps = liblammpsplugin_load("liblammps.dll");
+    bool do_exit = !lammps || (lammps && lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION);
+    if (!lammps) QMessageBox::critical(this, "Warning", "Cannot open LAMMPS shared library file");
+    if (lammps && (lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION))
         QMessageBox::critical(this, "Warning",
                               "ERROR: LAMMPS lib plugin ABI version does not match");
-    plugin_handle = plugin;
+    plugin_handle = lammps;
     if (do_exit) exit(1);
 #endif
 }
@@ -95,6 +107,7 @@ LammpsGui::~LammpsGui()
     delete highlighter;
     delete capturer;
     delete status;
+    delete logwindow;
 }
 
 void LammpsGui::new_document()
@@ -176,11 +189,11 @@ void LammpsGui::quit()
 {
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     if (lammps_handle) {
-        liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
-        plugin->close(lammps_handle);
-        plugin->mpi_finalize();
-        plugin->kokkos_finalize();
-        plugin->python_finalize();
+        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+        lammps->close(lammps_handle);
+        lammps->mpi_finalize();
+        lammps->kokkos_finalize();
+        lammps->python_finalize();
     }
 #else
     if (lammps_handle) {
@@ -224,6 +237,79 @@ void LammpsGui::redo()
     ui->textEdit->redo();
 }
 
+void LammpsGui::logupdate()
+{
+    double t_elapsed, t_remain, t_total;
+    int completed = 1000;
+
+    if (is_running) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+        if (lammps->is_running(lammps_handle)) {
+            t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
+            t_remain  = lammps->get_thermo(lammps_handle, "cpuremain");
+            t_total   = t_elapsed + t_remain + 1.0e-10;
+            completed = t_elapsed / t_total * 1000.0;
+        }
+#else
+        if (lammps_is_running(lammps_handle)) {
+            t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
+            t_remain  = lammps_get_thermo(lammps_handle, "cpuremain");
+            t_total   = t_elapsed + t_remain + 1.0e-10;
+            completed = t_elapsed / t_total * 1000.0;
+        }
+#endif
+    }
+    progress->setValue(completed);
+    if (logwindow) {
+        const auto text = capturer->GetChunk();
+        if (text.size() > 0) {
+            logwindow->insertPlainText(text.c_str());
+            logwindow->moveCursor(QTextCursor::End);
+            logwindow->textCursor().deleteChar();
+        }
+    }
+}
+
+void LammpsGui::run_done()
+{
+    logupdater->stop();
+    delete logupdater;
+    logupdater = nullptr;
+    progress->setValue(1000);
+
+    capturer->EndCapture();
+    auto log = capturer->GetCapture();
+    logwindow->insertPlainText(log.c_str());
+    logwindow->moveCursor(QTextCursor::End);
+
+    bool success = true;
+    constexpr int BUFLEN = 1024;
+    char errorbuf[BUFLEN];
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+    if (lammps->has_error(lammps_handle)) {
+        lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+        success = false;
+    }
+#else
+    if (lammps_has_error(lammps_handle)) {
+        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+        success = false;
+    }
+#endif
+
+    if (success) {
+        status->setText("Ready.");
+    } else {
+        status->setText("Failed.");
+        QMessageBox::critical(this, "LAMMPS-GUI Error",
+                              QString("Error running LAMMPS:\n\n") + errorbuf);
+    }
+    is_running = false;
+}
+
 void LammpsGui::run_buffer()
 {
     status->setText("Running LAMMPS. Please wait...");
@@ -232,51 +318,38 @@ void LammpsGui::run_buffer()
     if (!lammps_handle) return;
     clear();
     capturer->BeginCapture();
-    std::string buffer = ui->textEdit->toPlainText().toStdString();
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
-    plugin->commands_string(lammps_handle, buffer.c_str());
-#else
-    lammps_commands_string(lammps_handle, buffer.c_str());
-#endif
-    capturer->EndCapture();
-    auto log = capturer->GetCapture();
-    status->setText("Ready.");
 
-    auto box = new QPlainTextEdit();
-    box->document()->setPlainText(log.c_str());
-    box->setReadOnly(true);
-    box->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " + current_file);
+    std::string buffer = ui->textEdit->toPlainText().toStdString();
+    char *input        = new char[buffer.size() + 1];
+    memcpy(input, buffer.c_str(), buffer.size() + 1);
+
+    is_running           = true;
+    LammpsRunner *runner = new LammpsRunner(this);
+    runner->setup_run(lammps_handle, input, plugin_handle);
+    connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
+    connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater);
+    runner->start();
+
+    logwindow = new QPlainTextEdit();
+    logwindow->setReadOnly(true);
+    logwindow->setCenterOnScroll(true);
+    logwindow->moveCursor(QTextCursor::End);
+    logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
+                              current_file);
     QFont text_font;
     text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
     text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
-    box->document()->setDefaultFont(text_font);
-    box->setLineWrapMode(QPlainTextEdit::NoWrap);
-    box->setMinimumSize(800, 600);
-    QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), box);
-    QObject::connect(shortcut, &QShortcut::activated, box, &QPlainTextEdit::close);
-    box->show();
+    logwindow->document()->setDefaultFont(text_font);
+    logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
+    logwindow->setMinimumSize(800, 600);
+    QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow);
+    QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close);
+    logwindow->show();
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    if (plugin->has_error(lammps_handle)) {
-        constexpr int BUFLEN = 1024;
-        char errorbuf[BUFLEN];
-        plugin->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
-
-        QMessageBox::critical(this, "LAMMPS-GUI Error",
-                              QString("Error running LAMMPS:\n\n") + errorbuf);
-    }
-#else
-    if (lammps_has_error(lammps_handle)) {
-        constexpr int BUFLEN = 1024;
-        char errorbuf[BUFLEN];
-        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
-
-        QMessageBox::critical(this, "LAMMPS-GUI Error",
-                              QString("Error running LAMMPS:\n\n") + errorbuf);
-    }
-#endif
+    logupdater = new QTimer(this);
+    connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
+    logupdater->start(1000);
 }
 
 void LammpsGui::clear()
@@ -293,23 +366,29 @@ void LammpsGui::clear()
 
 void LammpsGui::about()
 {
-    start_lammps();
-
     std::string version = "This is LAMMPS-GUI version 0.1";
-    capturer->BeginCapture();
+    std::string info    = "LAMMPS is currently running. LAMMPS config info not available.";
+
+    // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
+    if (!is_running) {
+        start_lammps();
+        capturer->BeginCapture();
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-    ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, "info config");
+        ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, "info config");
 #else
-    lammps_commands_string(lammps_handle, "info config");
+        lammps_commands_string(lammps_handle, "info config");
 #endif
-    capturer->EndCapture();
-    std::string info = capturer->GetCapture();
-    auto start       = info.find("LAMMPS version:");
-    auto end         = info.find("Info-Info-Info", start);
+        capturer->EndCapture();
+        info       = capturer->GetCapture();
+        auto start = info.find("LAMMPS version:");
+        auto end   = info.find("Info-Info-Info", start);
+        info       = std::string(info, start, end - start);
+    }
+
     QMessageBox msg;
     msg.setWindowTitle("About LAMMPS-GUI");
     msg.setText(version.c_str());
-    msg.setInformativeText(std::string(info, start, end - start).c_str());
+    msg.setInformativeText(info.c_str());
     msg.setIcon(QMessageBox::NoIcon);
     msg.setStandardButtons(QMessageBox::Ok);
     QFont font;
@@ -328,14 +407,14 @@ void LammpsGui::start_lammps()
     int nargs    = sizeof(args) / sizeof(char *);
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *plugin = (liblammpsplugin_t *)plugin_handle;
+    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
 
     // Create LAMMPS instance if not already present
-    if (!lammps_handle) lammps_handle = plugin->open_no_mpi(nargs, args, nullptr);
-    if (plugin->has_error(lammps_handle)) {
+    if (!lammps_handle) lammps_handle = lammps->open_no_mpi(nargs, args, nullptr);
+    if (lammps->has_error(lammps_handle)) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];
-        plugin->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+        lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
 
         QMessageBox::critical(this, "LAMMPS-GUI Error",
                               QString("Error launching LAMMPS:\n\n") + errorbuf);
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 875b9c304c..c6e768ffed 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -16,7 +16,6 @@
 
 #include <QMainWindow>
 #include <QString>
-#include <QLabel>
 
 // forward declarations
 
@@ -26,6 +25,11 @@ class LammpsGui;
 }
 QT_END_NAMESPACE
 
+class QLabel;
+class QPlainTextEdit;
+class QProgressBar;
+class QTimer;
+
 class Highlighter;
 class StdCapture;
 
@@ -40,6 +44,7 @@ protected:
     void open_file(const QString &filename);
     void write_file(const QString &filename);
     void start_lammps();
+    void run_done();
 
 private slots:
     void new_document();
@@ -55,17 +60,22 @@ private slots:
     void clear();
     void run_buffer();
     void about();
+    void logupdate();
 
 private:
     Ui::LammpsGui *ui;
     Highlighter *highlighter;
     StdCapture *capturer;
     QLabel *status;
+    QPlainTextEdit *logwindow;
+    QTimer *logupdater;
+    QProgressBar *progress;
 
     QString current_file;
     QString current_dir;
     void *lammps_handle;
     void *plugin_handle;
+    bool is_running;
 };
 
 #endif // LAMMPSGUI_H
diff --git a/tools/lammps-gui/lammpsrunner.cpp b/tools/lammps-gui/lammpsrunner.cpp
new file mode 100644
index 0000000000..1b078d67bf
--- /dev/null
+++ b/tools/lammps-gui/lammpsrunner.cpp
@@ -0,0 +1,44 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   ------------------------------------------------------------------------- */
+
+#include "lammpsrunner.h"
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+#include "liblammpsplugin.h"
+#else
+#include "library.h"
+#endif
+
+#include <cstdio>
+
+LammpsRunner::LammpsRunner(QObject *parent) :
+    QThread(parent), handle(nullptr), plugin(nullptr), input(nullptr)
+{
+}
+
+void LammpsRunner::run()
+{
+    if (handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin;
+        lammps->commands_string(handle, input);
+#else
+        lammps_commands_string(handle, input);
+#endif
+    }
+    emit resultReady();
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpsrunner.h b/tools/lammps-gui/lammpsrunner.h
new file mode 100644
index 0000000000..57c20226e8
--- /dev/null
+++ b/tools/lammps-gui/lammpsrunner.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LAMMPSRUNNER_H
+#define LAMMPSRUNNER_H
+
+#include <QThread>
+
+class LammpsRunner : public QThread {
+    Q_OBJECT
+
+public:
+    LammpsRunner(QObject *parent = nullptr);
+    ~LammpsRunner() = default;
+
+    // execute LAMMPS run in runner thread
+    void run() override;
+
+    // transfer info to worker thread
+    void setup_run(void *_handle, const char *_input, void *_plugin = nullptr)
+    {
+        handle = _handle;
+        plugin = _plugin;
+        input  = _input;
+    }
+
+signals:
+    void resultReady();
+
+private:
+    void *handle, *plugin;
+    const char *input;
+};
+
+#endif
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index 33c7ee9ef3..c1fac5dc3d 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -24,7 +24,6 @@
 #define dup2 _dup2
 #define fileno _fileno
 #define close _close
-#define pipe _pipe
 #define read _read
 #define eof _eof
 #else
@@ -44,9 +43,9 @@ StdCapture::StdCapture() :  m_oldStdOut(0), m_capturing(false)
     m_pipe[READ]  = 0;
     m_pipe[WRITE] = 0;
 #if _WIN32
-    if (pipe(m_pipe, 65536, O_BINARY) == -1) return;
+    if (_pipe(m_pipe, 65536, O_BINARY) == -1) return;
 #else
-    if (pipe(m_pipe) == -1) return;
+    if (pipe2(m_pipe, O_NONBLOCK) == -1) return;
 #endif
     m_oldStdOut = dup(fileno(stdout));
     if (m_oldStdOut == -1) return;
@@ -75,8 +74,6 @@ bool StdCapture::EndCapture()
     dup2(m_oldStdOut, fileno(stdout));
     m_captured.clear();
 
-    constexpr int bufSize = 1025;
-    char buf[bufSize];
     int bytesRead;
     bool fd_blocked;
 
@@ -104,7 +101,26 @@ bool StdCapture::EndCapture()
     return true;
 }
 
-std::string StdCapture::GetCapture() const
+std::string StdCapture::GetChunk()
+{
+    if (!m_capturing) return std::string();
+    int bytesRead = 0;
+    buf[0] = '\0';
+
+#ifdef _WIN32
+    if (!eof(m_pipe[READ])) {
+        bytesRead = read(m_pipe[READ], buf, bufSize - 1);
+    }
+#else
+    bytesRead = read(m_pipe[READ], buf, bufSize - 1);
+#endif
+    if (bytesRead > 0) {
+        buf[bytesRead] = '\0';
+    }
+    return std::string(buf);
+}
+
+std::string StdCapture::GetCapture()
 {
     std::string::size_type idx = m_captured.find_last_not_of("\r\n");
     if (idx == std::string::npos) {
diff --git a/tools/lammps-gui/stdcapture.h b/tools/lammps-gui/stdcapture.h
index 2afd494a36..ee8bb44dd3 100644
--- a/tools/lammps-gui/stdcapture.h
+++ b/tools/lammps-gui/stdcapture.h
@@ -23,7 +23,8 @@ public:
 
     void BeginCapture();
     bool EndCapture();
-    std::string GetCapture() const;
+    std::string GetCapture();
+    std::string GetChunk();
 
 private:
     enum PIPES { READ, WRITE };
@@ -32,6 +33,9 @@ private:
     bool m_capturing;
     bool m_init;
     std::string m_captured;
+
+    static constexpr int bufSize = 1025;
+    char buf[bufSize];
 };
 
 #endif

From f81ee57c97ef04eb5af6002d932ad179f5eca7c5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 03:21:34 -0400
Subject: [PATCH 164/247] add button to stop a run via lammps_force_timeout()

---
 tools/lammps-gui/lammpsgui.cpp    | 45 +++++++++++++++----------
 tools/lammps-gui/lammpsgui.h      |  1 +
 tools/lammps-gui/lammpsgui.ui     | 56 +++++++++++++++++++++++++------
 tools/lammps-gui/linenumberarea.h | 10 ++----
 tools/lammps-gui/stdcapture.cpp   |  4 +--
 5 files changed, 78 insertions(+), 38 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index a3a1039308..b507d23f19 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -67,6 +67,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
+    connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
 
 #if !QT_CONFIG(clipboard)
@@ -237,29 +238,37 @@ void LammpsGui::redo()
     ui->textEdit->redo();
 }
 
+void LammpsGui::stop_run()
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
+#else
+    lammps_force_timeout(lammps_handle);
+#endif
+}
+
 void LammpsGui::logupdate()
 {
     double t_elapsed, t_remain, t_total;
     int completed = 1000;
 
-    if (is_running) {
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
-        if (lammps->is_running(lammps_handle)) {
-            t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
-            t_remain  = lammps->get_thermo(lammps_handle, "cpuremain");
-            t_total   = t_elapsed + t_remain + 1.0e-10;
-            completed = t_elapsed / t_total * 1000.0;
-        }
-#else
-        if (lammps_is_running(lammps_handle)) {
-            t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
-            t_remain  = lammps_get_thermo(lammps_handle, "cpuremain");
-            t_total   = t_elapsed + t_remain + 1.0e-10;
-            completed = t_elapsed / t_total * 1000.0;
-        }
-#endif
+    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+    if (lammps->is_running(lammps_handle)) {
+        t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
+        t_remain  = lammps->get_thermo(lammps_handle, "cpuremain");
+        t_total   = t_elapsed + t_remain + 1.0e-10;
+        completed = t_elapsed / t_total * 1000.0;
     }
+#else
+    if (lammps_is_running(lammps_handle)) {
+        t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
+        t_remain  = lammps_get_thermo(lammps_handle, "cpuremain");
+        t_total   = t_elapsed + t_remain + 1.0e-10;
+        completed = t_elapsed / t_total * 1000.0;
+    }
+#endif
+
     progress->setValue(completed);
     if (logwindow) {
         const auto text = capturer->GetChunk();
@@ -283,7 +292,7 @@ void LammpsGui::run_done()
     logwindow->insertPlainText(log.c_str());
     logwindow->moveCursor(QTextCursor::End);
 
-    bool success = true;
+    bool success         = true;
     constexpr int BUFLEN = 1024;
     char errorbuf[BUFLEN];
 
@@ -345,6 +354,8 @@ void LammpsGui::run_buffer()
     logwindow->setMinimumSize(800, 600);
     QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow);
     QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close);
+    shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), logwindow);
+    QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
     logwindow->show();
 
     logupdater = new QTimer(this);
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index c6e768ffed..ebe66f7a8e 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -59,6 +59,7 @@ private slots:
     void redo();
     void clear();
     void run_buffer();
+    void stop_run();
     void about();
     void logupdate();
 
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index b9f4c7deb5..b3f399e3e1 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -68,15 +68,23 @@
     <addaction name="actionCut"/>
     <addaction name="actionPaste"/>
    </widget>
+   <widget class="QMenu" name="menu_Run">
+    <property name="title">
+     <string>&amp;Run</string>
+    </property>
+    <addaction name="actionRun_Buffer"/>
+    <addaction name="actionStop_LAMMPS"/>
+   </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
-   <addaction name="actionRun_Buffer"/>
+   <addaction name="menu_Run"/>
    <addaction name="actionAbout_LAMMPS_GUI"/>
   </widget>
   <widget class="QStatusBar" name="statusbar"/>
   <action name="actionNew">
    <property name="icon">
-    <iconset theme="document-new"/>
+    <iconset theme="document-new">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;New</string>
@@ -93,7 +101,8 @@
   </action>
   <action name="actionOpen">
    <property name="icon">
-    <iconset theme="document-open"/>
+    <iconset theme="document-open">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Open</string>
@@ -110,7 +119,8 @@
   </action>
   <action name="actionSave">
    <property name="icon">
-    <iconset theme="document-save"/>
+    <iconset theme="document-save">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Save</string>
@@ -127,7 +137,8 @@
   </action>
   <action name="actionSave_As">
    <property name="icon">
-    <iconset theme="document-save-as"/>
+    <iconset theme="document-save-as">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>Save &amp;As</string>
@@ -144,7 +155,8 @@
   </action>
   <action name="actionQuit">
    <property name="icon">
-    <iconset theme="application-exit"/>
+    <iconset theme="application-exit">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Quit</string>
@@ -161,7 +173,8 @@
   </action>
   <action name="actionCut">
    <property name="icon">
-    <iconset theme="edit-cut"/>
+    <iconset theme="edit-cut">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>C&amp;ut</string>
@@ -175,7 +188,8 @@
   </action>
   <action name="actionCopy">
    <property name="icon">
-    <iconset theme="edit-copy"/>
+    <iconset theme="edit-copy">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Copy</string>
@@ -189,7 +203,8 @@
   </action>
   <action name="actionPaste">
    <property name="icon">
-    <iconset theme="edit-paste"/>
+    <iconset theme="edit-paste">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Paste</string>
@@ -203,7 +218,8 @@
   </action>
   <action name="actionUndo">
    <property name="icon">
-    <iconset theme="edit-undo"/>
+    <iconset theme="edit-undo">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Undo</string>
@@ -217,7 +233,8 @@
   </action>
   <action name="actionRedo">
    <property name="icon">
-    <iconset theme="edit-redo"/>
+    <iconset theme="edit-redo">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Redo</string>
@@ -230,6 +247,9 @@
    </property>
   </action>
   <action name="actionRun_Buffer">
+   <property name="icon">
+    <iconset theme="emblem-default"/>
+   </property>
    <property name="text">
     <string>&amp;Run LAMMPS</string>
    </property>
@@ -240,6 +260,20 @@
     <string>Ctrl+Return</string>
    </property>
   </action>
+  <action name="actionStop_LAMMPS">
+   <property name="icon">
+    <iconset theme="process-stop"/>
+   </property>
+   <property name="text">
+    <string>&amp;Stop LAMMPS</string>
+   </property>
+   <property name="toolTip">
+    <string>Stop LAMMPS Process</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+/</string>
+   </property>
+  </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="text">
     <string>&amp;About</string>
diff --git a/tools/lammps-gui/linenumberarea.h b/tools/lammps-gui/linenumberarea.h
index 1d09a82b63..2b8bb3bc55 100644
--- a/tools/lammps-gui/linenumberarea.h
+++ b/tools/lammps-gui/linenumberarea.h
@@ -21,16 +21,10 @@ class LineNumberArea : public QWidget {
 public:
     LineNumberArea(CodeEditor *editor) : QWidget(editor), codeEditor(editor) {}
 
-    QSize sizeHint() const override
-    {
-        return QSize(codeEditor->lineNumberAreaWidth(), 0);
-    }
+    QSize sizeHint() const override { return QSize(codeEditor->lineNumberAreaWidth(), 0); }
 
 protected:
-    void paintEvent(QPaintEvent *event) override
-    {
-        codeEditor->lineNumberAreaPaintEvent(event);
-    }
+    void paintEvent(QPaintEvent *event) override { codeEditor->lineNumberAreaPaintEvent(event); }
 
 private:
     CodeEditor *codeEditor;
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index c1fac5dc3d..053660b050 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -35,7 +35,7 @@
 #include <fcntl.h>
 #include <thread>
 
-StdCapture::StdCapture() :  m_oldStdOut(0), m_capturing(false)
+StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false)
 {
     // make stdout unbuffered so that we don't need to flush the stream
     setvbuf(stdout, NULL, _IONBF, 0);
@@ -105,7 +105,7 @@ std::string StdCapture::GetChunk()
 {
     if (!m_capturing) return std::string();
     int bytesRead = 0;
-    buf[0] = '\0';
+    buf[0]        = '\0';
 
 #ifdef _WIN32
     if (!eof(m_pipe[READ])) {

From 056c60839c8eb5449d5d4cf8c704b1786d577303 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 04:07:03 -0400
Subject: [PATCH 165/247] portability to macOS

---
 tools/lammps-gui/lammpsgui.cpp  | 4 ----
 tools/lammps-gui/lammpsgui.ui   | 5 -----
 tools/lammps-gui/stdcapture.cpp | 3 ++-
 3 files changed, 2 insertions(+), 10 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index b507d23f19..73108d2ef0 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -49,8 +49,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     capturer = new StdCapture;
 
     QFont text_font;
-    text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
-    text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
     ui->textEdit->setMinimumSize(800, 600);
@@ -346,8 +344,6 @@ void LammpsGui::run_buffer()
     logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
                               current_file);
     QFont text_font;
-    text_font.setFamilies(QStringList({"Consolas", "Monospace", "Sans", "Courier"}));
-    text_font.setFixedPitch(true);
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);
     logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index b3f399e3e1..4283b55008 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -26,11 +26,6 @@
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
       <widget class="CodeEditor" name="textEdit" native="true">
-       <property name="font">
-        <font>
-         <family>DejaVu Sans Mono</family>
-        </font>
-       </property>
       </widget>
      </item>
     </layout>
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index 053660b050..952c01e0d4 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -45,7 +45,8 @@ StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false)
 #if _WIN32
     if (_pipe(m_pipe, 65536, O_BINARY) == -1) return;
 #else
-    if (pipe2(m_pipe, O_NONBLOCK) == -1) return;
+    if (pipe(m_pipe) == -1) return;
+    fcntl(m_pipe[READ], F_SETFL, fcntl(m_pipe[READ], F_GETFL)|O_NONBLOCK);
 #endif
     m_oldStdOut = dup(fileno(stdout));
     if (m_oldStdOut == -1) return;

From 1697d1edf65f3b4690112e3ff71ffd5ff6c1d6a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 04:41:50 -0400
Subject: [PATCH 166/247] embed font and icon and make use of them

---
 tools/lammps-gui/CMakeLists.txt          |   1 +
 tools/lammps-gui/DejaVuSansMono.ttf      | Bin 0 -> 343140 bytes
 tools/lammps-gui/lammps-icon-128x128.png | Bin 0 -> 30416 bytes
 tools/lammps-gui/lammpsgui.cpp           |   9 ++++++---
 tools/lammps-gui/lammpsgui.qrc           |   6 ++++++
 5 files changed, 13 insertions(+), 3 deletions(-)
 create mode 100644 tools/lammps-gui/DejaVuSansMono.ttf
 create mode 100644 tools/lammps-gui/lammps-icon-128x128.png
 create mode 100644 tools/lammps-gui/lammpsgui.qrc

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index ef68470c94..8efd5537bf 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -74,6 +74,7 @@ set(PROJECT_SOURCES
   stdcapture.cpp
   ${PLUGIN_LOADER_SRC}
 )
+qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
     qt_add_executable(lammps-gui
diff --git a/tools/lammps-gui/DejaVuSansMono.ttf b/tools/lammps-gui/DejaVuSansMono.ttf
new file mode 100644
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GIT binary patch
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zjL`;+2~cX<kz(ceisQq0w+pNgWrPffqL3(*7;Ri<QjQVETTyE3&35a@f$t9FeGK}C
zr1kZ4VE<27PbR+qoc4dP2B~T&HG0z;-94?5f5$2R6Ch;C)$IevOJ7^p9M~kwNKy8I
zk`=F{89}Lu!Ho_z?u;nau%C2Qr$CZbgs36Zhzooea2cc;Mfmz&%9>9Y?R`cK6|VP2
zkfj0RohK1JEW{SBN-~-EC6JEoBgR&~eyZwq0m_LyZ04_j*Dvwb*~SdM2L|}(ZfW_4
z-~d+tUsmY%Ta$gb$Xe*4<2mb@H;L$?ivebc-n`HWM{<fH!I&IlvVQICAmeo4?`}-u
zmsx?));VZ;F@+;bC{KnQ@ChdKHz&kcMVeWxwLbqS@G9MGV4ZJF*C&fcSR1-XTx&7b
zUpkv$O)<Dk)2*dfjj^O@8$lOiwc|yYrU!s#2jB#aC1Q;!NYjR|GPJMrn+|U&2DXF$
z9q{1IZt+c{V=uk>t`zj=txcZPri(5*Xw$~%hO6_7nPu;<73%cv38!!|ZSQ2+@n1ai
zMv(2B`t>KBBYwsw7@K+r&)g$z&g3EKyfk=x`$a67|G$NE@HD-|634Phx+iZk{sqt6
z$+0#^>l|%z|K|jwuaR_bf>X2)xCg~QxmqU_+9`mno=59h(&WTIBgrgz8eJ^*uYuNG
zilXCf=;pm`{|Ss<5v%xX;9vYQcBuMga8GmoPrE}CU-^5`t1bEM*i<+r%PftB2Px90
z217;Z39tMe?W2G0Vze>(8tul<$U5I2JU%;yigpr&lg@w<4P;(MHBYzoG~MRk-UR78
ziBy{jqcz^L*2UOhyBM=T(mqIM@oNKdFKaGhnIbA}LZG}IP7Wr)>IKr|C7Sbp+82%9
z_yKi{sSua9dCON%+O%DasgtM2X<Ylu>o%URn?mS95|_7oWYeGDrk?)&8jIJy{(3@4
z;x~Q&Vju$b>r4PY39_NFFMrS4?o-w*ZqCx<>l<_bMP!}t{*sXiN&6tkVWjH0X*S8z
zQ#2R8N7DS}FBxx0+fQI^4W%jw3`RF8va_`6Kc>C-7rzv=%(_ovYz67ZTibR(Oyg&?
z7XHFtufa#2K1Wf23~ERO*0w3~i*#B~(wzHKu!}dxOS6~A(>5{~LI?r2>rEh^p?>Xa
zSaas4<8^VIv^zr(jv%B0>rlp|^E~ydf8ML}@w4!|z!!o4^sAw{gK>a?$I!$d$>!XD
zcpKP{0{ejtz8?7{XBtJR^&Tla#V-pqym9<6N^SD?EU*45ll%31a-_NyM1Uz?1KPjl
z_z<bKAVh@LXTjEg?f!{WTO6ZDUvstouRZ=&k5kNH&1L+TI1M}l{17<HTgO|+TgO|+
rTgO|+TgO|+TgO|+TgO|+O^^Q{Q!-RQ>5FSo00000NkvXXu0mjf=j0*X

literal 0
HcmV?d00001

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 73108d2ef0..0220589cb1 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -48,7 +48,9 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     current_file.clear();
     capturer = new StdCapture;
 
-    QFont text_font;
+    setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
+
+    QFont text_font(":/monospace.ttf");
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
     ui->textEdit->setMinimumSize(800, 600);
@@ -343,7 +345,8 @@ void LammpsGui::run_buffer()
     logwindow->moveCursor(QTextCursor::End);
     logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
                               current_file);
-    QFont text_font;
+    logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png");
+    QFont text_font(":/monospace.ttf");
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);
     logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
@@ -396,7 +399,7 @@ void LammpsGui::about()
     msg.setWindowTitle("About LAMMPS-GUI");
     msg.setText(version.c_str());
     msg.setInformativeText(info.c_str());
-    msg.setIcon(QMessageBox::NoIcon);
+    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png"));
     msg.setStandardButtons(QMessageBox::Ok);
     QFont font;
     font.setFamilies(QStringList({"Sans", "Arial", "Helvetica"}));
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
new file mode 100644
index 0000000000..eceaeaabba
--- /dev/null
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -0,0 +1,6 @@
+<!DOCTYPE RCC><RCC version="1.0">
+<qresource>
+    <file alias="monospace.ttf">DejaVuSansMono.ttf</file>
+    <file>lammps-icon-128x128.png</file>
+</qresource>
+</RCC>

From a2657c67dd40384641d6d9560527b7e73652039c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 04:47:45 -0400
Subject: [PATCH 167/247] fix typo

---
 tools/lammps-gui/lammpsgui.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 0220589cb1..bf17e0fe84 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -345,7 +345,7 @@ void LammpsGui::run_buffer()
     logwindow->moveCursor(QTextCursor::End);
     logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
                               current_file);
-    logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png");
+    logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     QFont text_font(":/monospace.ttf");
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);

From dd25bac428caacf1a900d786261a806c83f8d13f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 08:20:02 -0400
Subject: [PATCH 168/247] fix typo in plugin interface API

---
 examples/COUPLE/plugin/liblammpsplugin.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 1520ef638d..271f6b9b20 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -239,7 +239,7 @@ struct _liblammpsplugin {
 
   void (*free)(void *);
 
-  void (*is_running)(void *);
+  int (*is_running)(void *);
   void (*force_timeout)(void *);
 
   int (*has_error)(void *);

From 32091d9f32b232c75d50a2a6efbebbbfa7ee0909 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 08:20:02 -0400
Subject: [PATCH 169/247] fix typo in plugin interface API

---
 examples/COUPLE/plugin/liblammpsplugin.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index 1520ef638d..271f6b9b20 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -239,7 +239,7 @@ struct _liblammpsplugin {
 
   void (*free)(void *);
 
-  void (*is_running)(void *);
+  int (*is_running)(void *);
   void (*force_timeout)(void *);
 
   int (*has_error)(void *);

From 2644c064e1d1fc3468b1d3dcf6a76cd8b5c3352b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 09:09:06 -0400
Subject: [PATCH 170/247] update version number and "about info" to also show
 whether LAMMPS was loaded dynamically

---
 tools/lammps-gui/CMakeLists.txt |  5 +++--
 tools/lammps-gui/lammpsgui.cpp  | 26 ++++++++++++++++++++------
 tools/lammps-gui/lammpsgui.h    |  1 +
 3 files changed, 24 insertions(+), 8 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 8efd5537bf..421fef2f10 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.10)
 
-project(lammps-gui VERSION 0.1 LANGUAGES CXX)
+project(lammps-gui VERSION 0.9 LANGUAGES CXX)
 
 set(CMAKE_INCLUDE_CURRENT_DIR ON)
 
@@ -11,7 +11,7 @@ set(CMAKE_AUTORCC ON)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library as plugin" OFF)
+option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF)
 
 # when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
 if(LAMMPS_DIR)
@@ -106,6 +106,7 @@ else()
   target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
   target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
 endif()
+target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
 target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
 
 set_target_properties(lammps-gui PROPERTIES
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index bf17e0fe84..def0dbf4b8 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -41,7 +41,7 @@
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
-    lammps_handle(nullptr), plugin_handle(nullptr), is_running(false)
+    lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr), is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -89,11 +89,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     ui->statusbar->addWidget(progress);
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *lammps = liblammpsplugin_load("liblammps.so");
-    if (!lammps) lammps = liblammpsplugin_load("liblammps.dylib");
-    if (!lammps) lammps = liblammpsplugin_load("liblammps.dll");
+    liblammpsplugin_t *lammps = nullptr;
+    for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) {
+        if (!lammps) lammps = liblammpsplugin_load(libfile);
+        if (lammps) {
+            plugin_path = libfile;
+            break;
+        }
+    }
     bool do_exit = !lammps || (lammps && lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION);
-    if (!lammps) QMessageBox::critical(this, "Warning", "Cannot open LAMMPS shared library file");
+    if (!lammps) QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
     if (lammps && (lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION))
         QMessageBox::critical(this, "Warning",
                               "ERROR: LAMMPS lib plugin ABI version does not match");
@@ -376,7 +381,16 @@ void LammpsGui::clear()
 
 void LammpsGui::about()
 {
-    std::string version = "This is LAMMPS-GUI version 0.1";
+    std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    version += " - LAMMPS linked dynamically";
+    if (plugin_path) {
+        version += " from file ";
+        version += plugin_path;
+    }
+#else
+    version += " - LAMMPS linked statically";
+#endif
     std::string info    = "LAMMPS is currently running. LAMMPS config info not available.";
 
     // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index ebe66f7a8e..3b4939f62b 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -76,6 +76,7 @@ private:
     QString current_dir;
     void *lammps_handle;
     void *plugin_handle;
+    const char *plugin_path;
     bool is_running;
 };
 

From f170d8a56da38aa7ee450442ad04475a82f09b66 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 09:13:04 -0400
Subject: [PATCH 171/247] update todo list

---
 tools/lammps-gui/TODO.md | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index b01df689e3..692367e9d2 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,19 +3,17 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add indicator for when the file in editor is modified (-> status bar?)
-- add indicator icon (red/green "LED/lamp") to status bar indicating presense of a "runnable" LAMMPS instance
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
-- add "View" entry to menu bar, where dialog windows may be enabled/disabled (e.g. Render)
 - add dialog when exiting asking if file should be saved when it is modified
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
-- add "syntax check" with enabled "-skiprun" flag.
+- add "syntax check" with enabled "-skiprun" flag
 - add settings dialog where certain properties can be set through customizing the LAMMPS command line
    + enable/disable OpenMP (via suffix), select number of OpenMP threads
    + toggle whether captured screen output should include input file echo
    + select Font
 - store settings/preferences when changed and read at startup
-- add list of recently used files to file dialog (and also write to state on exit) (note: must store full path!)
+- add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!)
 
 # Long term ideas
 - support single stepping, i.e. process input line by line (need to detect continuation chars!) with highlighting active line(s)

From a8de49769bd7b34c072e067903b59fd4be0c5551 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 10:43:20 -0400
Subject: [PATCH 172/247] add missing entry

---
 src/.gitignore | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/.gitignore b/src/.gitignore
index 2cb2fd315b..6e2a8b92c9 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -60,6 +60,8 @@
 /pair_lepton.h
 /pair_lepton_coul.cpp
 /pair_lepton_coul.h
+/pair_lepton_sphere.cpp
+/pair_lepton_sphere.h
 /bond_lepton.cpp
 /bond_lepton.h
 /angle_lepton.cpp

From 034b7458bc71dbd291795b287ca101fc16c919c3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 11:53:23 -0400
Subject: [PATCH 173/247] add dummy help menu button

---
 tools/lammps-gui/lammpsgui.cpp |  7 +++++++
 tools/lammps-gui/lammpsgui.h   |  1 +
 tools/lammps-gui/lammpsgui.ui  | 34 ++++++++++++++++++++++++++++------
 3 files changed, 36 insertions(+), 6 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index def0dbf4b8..da0f1ed82f 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -69,6 +69,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
+    connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
@@ -425,6 +426,12 @@ void LammpsGui::about()
     msg.exec();
 }
 
+void LammpsGui::help()
+{
+    QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
+    QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
+}
+
 void LammpsGui::start_lammps()
 {
     char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 3b4939f62b..5a7b4fb0e6 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -61,6 +61,7 @@ private slots:
     void run_buffer();
     void stop_run();
     void about();
+    void help();
     void logupdate();
 
 private:
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 4283b55008..d2d1cc9bad 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,8 +25,7 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="CodeEditor" name="textEdit" native="true">
-      </widget>
+      <widget class="CodeEditor" name="textEdit" native="true"/>
      </item>
     </layout>
    </widget>
@@ -70,10 +69,17 @@
     <addaction name="actionRun_Buffer"/>
     <addaction name="actionStop_LAMMPS"/>
    </widget>
+   <widget class="QMenu" name="menuAbout">
+    <property name="title">
+     <string>&amp;About</string>
+    </property>
+    <addaction name="actionAbout_LAMMPS_GUI"/>
+    <addaction name="action_Help"/>
+   </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
    <addaction name="menu_Run"/>
-   <addaction name="actionAbout_LAMMPS_GUI"/>
+   <addaction name="menuAbout"/>
   </widget>
   <widget class="QStatusBar" name="statusbar"/>
   <action name="actionNew">
@@ -243,7 +249,8 @@
   </action>
   <action name="actionRun_Buffer">
    <property name="icon">
-    <iconset theme="emblem-default"/>
+    <iconset theme="emblem-default">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Run LAMMPS</string>
@@ -257,7 +264,8 @@
   </action>
   <action name="actionStop_LAMMPS">
    <property name="icon">
-    <iconset theme="process-stop"/>
+    <iconset theme="process-stop">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Stop LAMMPS</string>
@@ -270,13 +278,27 @@
    </property>
   </action>
   <action name="actionAbout_LAMMPS_GUI">
+   <property name="icon">
+    <iconset theme="help-about"/>
+   </property>
    <property name="text">
-    <string>&amp;About</string>
+    <string>&amp;About LAMMPS-GUI</string>
    </property>
    <property name="toolTip">
     <string>About LAMMPS-GUI</string>
    </property>
   </action>
+  <action name="action_Help">
+   <property name="icon">
+    <iconset theme="help-faq"/>
+   </property>
+   <property name="text">
+    <string>&amp;Help</string>
+   </property>
+   <property name="toolTip">
+    <string>Short Help</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>

From e6e5be44778ae961a4cd601f951ed6272352de2d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 12:08:48 -0400
Subject: [PATCH 174/247] move initialization of plugin before opening input

This way we can load the shared library from the current folder
since the file opening may switch working directory.
---
 tools/lammps-gui/lammpsgui.cpp | 25 +++++++++++++------------
 1 file changed, 13 insertions(+), 12 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index da0f1ed82f..bb6a1a4549 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -77,18 +77,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     ui->actionPaste->setEnabled(false);
 #endif
 
-    if (filename)
-        open_file(filename);
-    else
-        setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
-    status = new QLabel("Ready.");
-    status->setFixedWidth(300);
-    ui->statusbar->addWidget(status);
-    progress = new QProgressBar();
-    progress->setRange(0, 1000);
-    progress->setFixedWidth(500);
-    ui->statusbar->addWidget(progress);
-
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     liblammpsplugin_t *lammps = nullptr;
     for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) {
@@ -106,6 +94,19 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     plugin_handle = lammps;
     if (do_exit) exit(1);
 #endif
+
+    if (filename)
+        open_file(filename);
+    else
+        setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
+    status = new QLabel("Ready.");
+    status->setFixedWidth(300);
+    ui->statusbar->addWidget(status);
+    progress = new QProgressBar();
+    progress->setRange(0, 1000);
+    progress->setFixedWidth(500);
+    ui->statusbar->addWidget(progress);
+
 }
 
 LammpsGui::~LammpsGui()

From 739bffa5e66fcd7e8d3015d2de1013ba1760193f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 27 Jul 2023 19:20:35 -0400
Subject: [PATCH 175/247] accept sphinx 7.1

---
 doc/utils/requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 9c8522948b..5b298c2975 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <7.1.0
+Sphinx >= 5.3.0, <7.2.0
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 git+https://github.com/akohlmey/sphinx-fortran@parallel-read

From 2da71bd2d6f52d751d0a696c45544cfbb216e9d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jul 2023 01:04:34 -0400
Subject: [PATCH 176/247] improve cmake settings for creating an app bundle

---
 tools/lammps-gui/CMakeLists.txt | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 421fef2f10..15efc3a0c3 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -18,6 +18,9 @@ if(LAMMPS_DIR)
   set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
   set(LAMMPS_LIBRARY lammps)
   set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
+  if(APPLE)
+    set(MACOSX_ICON_FILE ${LAMMPS_DIR}/cmake/packaging/lammps.icns)
+  endif()
 else()
   # NOTE: the next line should be commented out when used outside of the LAMMPS package
   get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
@@ -25,6 +28,9 @@ else()
   if(NOT LAMMPS_HEADER_DIR)
     message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR")
   endif()
+  if(APPLE)
+    set(MACOSX_ICON_FILE ${LAMMPS_SOURCE_DIR}/../cmake/packaging/lammps.icns)
+  endif()
   # find LAMMPS library
   find_library(LAMMPS_LIBRARY
     NAMES lammps lammps_serial
@@ -75,10 +81,21 @@ set(PROJECT_SOURCES
   ${PLUGIN_LOADER_SRC}
 )
 qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
+if(APPLE)
+  set(MACOSX_BUNDLE_BUNDLE_NAME lammps-gui)
+  set(MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION})
+  set(MACOSX_BUNDLE_COPYRIGHT GPLv2)
+  set(MACOSX_BUNDLE_GUI_IDENTIFIER org.lammps.gui)
+  set(MACOSX_BUNDLE_INFO_STRING "A Simple GUI for LAMMPS")
+  set(MACOSX_BUNDLE_LONG_VERSION_STRING 0.9)
+  set(MACOSX_BUNDLE_SHORT_VERSION_STRING 0.9.0)
+  get_filename_component(MACOSX_BUNDLE_ICON_FILE ${MACOSX_ICON_FILE} NAME)
+endif()
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
     qt_add_executable(lammps-gui
         MANUAL_FINALIZATION
+        ${MACOS_ICON_FILE}
         ${PROJECT_SOURCES}
     )
 # Define target properties for Android with Qt 6 as:
@@ -94,6 +111,7 @@ else()
 #    set(ANDROID_PACKAGE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/android")
     else()
         add_executable(lammps-gui
+            ${MACOSX_ICON_FILE}
             ${PROJECT_SOURCES}
         )
     endif()

From 7a9694b8497163e851d6d8078c0eb4d3d51fe5b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jul 2023 01:15:03 -0400
Subject: [PATCH 177/247] update TODO file

---
 tools/lammps-gui/TODO.md | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 692367e9d2..2c1e70a647 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,8 +3,9 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add indicator for when the file in editor is modified (-> status bar?)
+- add support for drag-n-drop of files into the editor
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
-- add dialog when exiting asking if file should be saved when it is modified
+- add dialog when exiting asking if file should be saved when it is modified, similar dialog when opening a new file
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag

From c1d690d190b4ad94ab9876025e2a01d254911a74 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jul 2023 05:04:19 -0400
Subject: [PATCH 178/247] implement drag-n-drop for files

---
 tools/lammps-gui/TODO.md        |  1 -
 tools/lammps-gui/codeeditor.cpp | 27 +++++++++++++++++++++++++++
 tools/lammps-gui/codeeditor.h   |  3 +++
 tools/lammps-gui/lammpsgui.cpp  |  7 +++----
 tools/lammps-gui/lammpsgui.h    |  3 ++-
 tools/lammps-gui/lammpsgui.ui   |  8 ++++++--
 6 files changed, 41 insertions(+), 8 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 2c1e70a647..f6c97c12b6 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,7 +3,6 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add indicator for when the file in editor is modified (-> status bar?)
-- add support for drag-n-drop of files into the editor
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
 - add dialog when exiting asking if file should be saved when it is modified, similar dialog when opening a new file
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index ff3fa2f300..13519b0652 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -13,7 +13,11 @@
 
 #include "codeeditor.h"
 #include "linenumberarea.h"
+#include "lammpsgui.h"
 
+#include <QDragEnterEvent>
+#include <QDropEvent>
+#include <QMimeData>
 #include <QPainter>
 #include <QTextBlock>
 
@@ -58,6 +62,29 @@ void CodeEditor::updateLineNumberArea(const QRect &rect, int dy)
     if (rect.contains(viewport()->rect())) updateLineNumberAreaWidth(0);
 }
 
+void CodeEditor::dragEnterEvent(QDragEnterEvent *event)
+{
+    event->acceptProposedAction();
+}
+
+bool CodeEditor::canInsertFromMimeData(const QMimeData *source) const
+{
+    return  source->hasUrls(); // || source->hasText();
+}
+
+void CodeEditor::dropEvent(QDropEvent *event)
+{
+    event->acceptProposedAction();
+    if (event->mimeData()->hasUrls()) {
+        auto file = event->mimeData()->urls()[0].url().remove("file://");
+        auto gui = dynamic_cast<LammpsGui *>(parent());
+        if (gui) gui->open_file(file);
+    } else if (event->mimeData()->hasText()) {
+        fprintf(stderr, "Drag - Drop for text block not yet implemented: text=%s\n",
+                event->mimeData()->text().toStdString().c_str());
+    }
+}
+
 void CodeEditor::resizeEvent(QResizeEvent *e)
 {
     QPlainTextEdit::resizeEvent(e);
diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h
index c501e8771c..49abf81553 100644
--- a/tools/lammps-gui/codeeditor.h
+++ b/tools/lammps-gui/codeeditor.h
@@ -27,6 +27,9 @@ public:
 
 protected:
     void resizeEvent(QResizeEvent *event) override;
+    void dragEnterEvent(QDragEnterEvent *event) override;
+    bool canInsertFromMimeData(const QMimeData *source) const override;
+    void dropEvent(QDropEvent *event) override;
 
 private slots:
     void updateLineNumberAreaWidth(int newBlockCount);
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index bb6a1a4549..4f6d7d74fa 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -79,7 +79,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     liblammpsplugin_t *lammps = nullptr;
-    for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) {
+    for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib",
+                               "./liblammps.dylib", "liblammps.dll"}) {
         if (!lammps) lammps = liblammpsplugin_load(libfile);
         if (lammps) {
             plugin_path = libfile;
@@ -106,7 +107,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     progress->setRange(0, 1000);
     progress->setFixedWidth(500);
     ui->statusbar->addWidget(progress);
-
 }
 
 LammpsGui::~LammpsGui()
@@ -141,7 +141,6 @@ void LammpsGui::open()
 // open file and switch CWD to path of file
 void LammpsGui::open_file(const QString &fileName)
 {
-
     QFileInfo path(fileName);
     current_file = path.fileName();
     current_dir  = path.absolutePath();
@@ -393,7 +392,7 @@ void LammpsGui::about()
 #else
     version += " - LAMMPS linked statically";
 #endif
-    std::string info    = "LAMMPS is currently running. LAMMPS config info not available.";
+    std::string info = "LAMMPS is currently running. LAMMPS config info not available.";
 
     // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
     if (!is_running) {
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 5a7b4fb0e6..1ce4946bec 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -36,9 +36,10 @@ class StdCapture;
 class LammpsGui : public QMainWindow {
     Q_OBJECT
 
+    friend class CodeEditor;
 public:
     LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr);
-    ~LammpsGui();
+    ~LammpsGui() override;
 
 protected:
     void open_file(const QString &filename);
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index d2d1cc9bad..d9f9ca077a 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,7 +25,11 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="CodeEditor" name="textEdit" native="true"/>
+      <widget class="CodeEditor" name="textEdit" native="true">
+       <property name="acceptDrops">
+        <bool>true</bool>
+       </property>
+      </widget>
      </item>
     </layout>
    </widget>
@@ -303,7 +307,7 @@
  <customwidgets>
   <customwidget>
    <class>CodeEditor</class>
-   <extends>QWidget</extends>
+   <extends>QPlainTextEdit</extends>
    <header>codeeditor.h</header>
   </customwidget>
  </customwidgets>

From bb96707ec842e51fa4b57437dc27d4369edf120a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jul 2023 07:12:21 -0400
Subject: [PATCH 179/247] add support for "modified" indicator to window title

---
 tools/lammps-gui/TODO.md       |  1 -
 tools/lammps-gui/lammpsgui.cpp | 14 ++++++++++++++
 tools/lammps-gui/lammpsgui.h   |  1 +
 3 files changed, 15 insertions(+), 1 deletion(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index f6c97c12b6..f9fd7b4dde 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,7 +2,6 @@ LAMMPS-GUI TODO list:
 
 # Short term goals
 
-- add indicator for when the file in editor is modified (-> status bar?)
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
 - add dialog when exiting asking if file should be saved when it is modified, similar dialog when opening a new file
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 4f6d7d74fa..f88c892f7e 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -70,6 +70,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
+    connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
+            &LammpsGui::modified);
 
 #if !QT_CONFIG(clipboard)
     ui->actionCut->setEnabled(false);
@@ -158,6 +160,7 @@ void LammpsGui::open_file(const QString &fileName)
     QString text = in.readAll();
     ui->textEdit->document()->setPlainText(text);
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
+    ui->textEdit->document()->setModified(false);
     file.close();
 }
 
@@ -175,6 +178,7 @@ void LammpsGui::write_file(const QString &fileName)
     QString text = ui->textEdit->toPlainText();
     out << text;
     file.close();
+    ui->textEdit->document()->setModified(false);
 }
 
 void LammpsGui::save()
@@ -286,6 +290,16 @@ void LammpsGui::logupdate()
     }
 }
 
+void LammpsGui::modified()
+{
+    const QString modflag(" - *modified*");
+    auto title = windowTitle().remove(modflag);
+    if (ui->textEdit->document()->isModified())
+        setWindowTitle(title + modflag);
+    else
+        setWindowTitle(title);
+}
+
 void LammpsGui::run_done()
 {
     logupdater->stop();
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 1ce4946bec..8e729c388a 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -64,6 +64,7 @@ private slots:
     void about();
     void help();
     void logupdate();
+    void modified();
 
 private:
     Ui::LammpsGui *ui;

From cb5470ece3506f9b9f02e53f0bd6dfd7efcff2aa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 28 Jul 2023 07:36:25 -0400
Subject: [PATCH 180/247] add dialog checking whether to discard changes in a
 modified buffer

---
 tools/lammps-gui/TODO.md       |  1 -
 tools/lammps-gui/lammpsgui.cpp | 45 ++++++++++++++++++++++++++++++++++
 2 files changed, 45 insertions(+), 1 deletion(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index f9fd7b4dde..170211516e 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,7 +3,6 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
-- add dialog when exiting asking if file should be saved when it is modified, similar dialog when opening a new file
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index f88c892f7e..c997b6d950 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -143,6 +143,29 @@ void LammpsGui::open()
 // open file and switch CWD to path of file
 void LammpsGui::open_file(const QString &fileName)
 {
+    if (ui->textEdit->document()->isModified()) {
+        QMessageBox msg;
+        msg.setWindowTitle("Unsaved Changes");
+        msg.setWindowIcon(windowIcon());
+        msg.setText(QString("The buffer ") + current_file + " has changes");
+        msg.setInformativeText("Do you want to save the file before opening a new file?");
+        msg.setIcon(QMessageBox::Question);
+        msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
+        int rv = msg.exec();
+        switch (rv) {
+            case QMessageBox::Yes:
+                save();
+                break;
+            case QMessageBox::Cancel:
+                return;
+                break;
+            case QMessageBox::No: // fallthrough
+            default:
+                // do nothing
+                break;
+        }
+    }
+
     QFileInfo path(fileName);
     current_file = path.fileName();
     current_dir  = path.absolutePath();
@@ -214,6 +237,28 @@ void LammpsGui::quit()
         lammps_python_finalize();
     }
 #endif
+    if (ui->textEdit->document()->isModified()) {
+        QMessageBox msg;
+        msg.setWindowTitle("Unsaved Changes");
+        msg.setWindowIcon(windowIcon());
+        msg.setText(QString("The buffer ") + current_file + " has changes");
+        msg.setInformativeText("Do you want to save the file before exiting?");
+        msg.setIcon(QMessageBox::Question);
+        msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
+        int rv = msg.exec();
+        switch (rv) {
+            case QMessageBox::Yes:
+                save();
+                break;
+            case QMessageBox::Cancel:
+                return;
+                break;
+            case QMessageBox::No: // fallthrough
+            default:
+                // do nothing
+                break;
+        }
+    }
     QCoreApplication::quit();
 }
 

From 62ec8e744a0966a6e23d0f936efc252118af7d7e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Jul 2023 13:40:36 -0400
Subject: [PATCH 181/247] WIP on preferences dialog

---
 tools/lammps-gui/CMakeLists.txt  |  2 ++
 tools/lammps-gui/lammpsgui.cpp   | 41 ++++++++++++++++++++++++--------
 tools/lammps-gui/lammpsgui.h     |  7 ++++++
 tools/lammps-gui/lammpsgui.ui    | 18 +++++++++++---
 tools/lammps-gui/preferences.cpp | 25 +++++++++++++++++++
 tools/lammps-gui/preferences.h   | 33 +++++++++++++++++++++++++
 6 files changed, 113 insertions(+), 13 deletions(-)
 create mode 100644 tools/lammps-gui/preferences.cpp
 create mode 100644 tools/lammps-gui/preferences.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 15efc3a0c3..18322f2ecd 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -77,6 +77,8 @@ set(PROJECT_SOURCES
   lammpsgui.ui
   lammpsrunner.cpp
   lammpsrunner.h
+  preferences.cpp
+  preferences.h
   stdcapture.cpp
   ${PLUGIN_LOADER_SRC}
 )
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c997b6d950..c80417f662 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -15,6 +15,7 @@
 
 #include "highlighter.h"
 #include "lammpsrunner.h"
+#include "preferences.h"
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
@@ -38,23 +39,38 @@
 #include "library.h"
 #endif
 
+// duplicate string
+static char *mystrdup(const std::string &text)
+{
+    auto tmp = new char[text.size() + 1];
+    memcpy(tmp, text.c_str(), text.size() + 1);
+    return tmp;
+}
+
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
-    lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr), is_running(false)
+    prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr),
+    is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
+    highlighter = new Highlighter(ui->textEdit->document());
+    prefdialog  = new Preferences(this);
+    capturer    = new StdCapture;
     current_file.clear();
-    capturer = new StdCapture;
+    recent_files.clear();
+
+    lammps_args.clear();
+    lammps_args.push_back(mystrdup("LAMMPS GUI"));
+    lammps_args.push_back(mystrdup("-log"));
+    lammps_args.push_back(mystrdup("none"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
-
     QFont text_font(":/monospace.ttf");
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
     ui->textEdit->setMinimumSize(800, 600);
-    highlighter = new Highlighter(ui->textEdit->document());
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
@@ -70,6 +86,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
+    connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
     connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
             &LammpsGui::modified);
 
@@ -393,11 +410,9 @@ void LammpsGui::run_buffer()
     clear();
     capturer->BeginCapture();
 
-    std::string buffer = ui->textEdit->toPlainText().toStdString();
-    char *input        = new char[buffer.size() + 1];
-    memcpy(input, buffer.c_str(), buffer.size() + 1);
+    char *input = mystrdup(ui->textEdit->toPlainText().toStdString());
+    is_running  = true;
 
-    is_running           = true;
     LammpsRunner *runner = new LammpsRunner(this);
     runner->setup_run(lammps_handle, input, plugin_handle);
     connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
@@ -491,10 +506,16 @@ void LammpsGui::help()
     QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
 }
 
+void LammpsGui::preferences()
+{
+    QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
+    QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
+}
+
 void LammpsGui::start_lammps()
 {
-    char *args[] = {(char *)"LAMMPS GUI", (char *)"-log", (char *)"none"};
-    int nargs    = sizeof(args) / sizeof(char *);
+    char **args = lammps_args.data();
+    int nargs   = lammps_args.size();
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 8e729c388a..7db1ff2825 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -16,6 +16,7 @@
 
 #include <QMainWindow>
 #include <QString>
+#include <vector>
 
 // forward declarations
 
@@ -32,11 +33,13 @@ class QTimer;
 
 class Highlighter;
 class StdCapture;
+class Preferences;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
 
     friend class CodeEditor;
+
 public:
     LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr);
     ~LammpsGui() override;
@@ -65,6 +68,7 @@ private slots:
     void help();
     void logupdate();
     void modified();
+    void preferences();
 
 private:
     Ui::LammpsGui *ui;
@@ -74,6 +78,7 @@ private:
     QPlainTextEdit *logwindow;
     QTimer *logupdater;
     QProgressBar *progress;
+    Preferences *prefdialog;
 
     QString current_file;
     QString current_dir;
@@ -81,6 +86,8 @@ private:
     void *plugin_handle;
     const char *plugin_path;
     bool is_running;
+    std::vector<char *> recent_files;
+    std::vector<char *> lammps_args;
 };
 
 #endif // LAMMPSGUI_H
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index d9f9ca077a..4e06f3b62a 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -25,7 +25,7 @@
     </property>
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
-      <widget class="CodeEditor" name="textEdit" native="true">
+      <widget class="CodeEditor" name="textEdit">
        <property name="acceptDrops">
         <bool>true</bool>
        </property>
@@ -65,6 +65,8 @@
     <addaction name="actionCopy"/>
     <addaction name="actionCut"/>
     <addaction name="actionPaste"/>
+    <addaction name="separator"/>
+    <addaction name="actionEdit_Preferences"/>
    </widget>
    <widget class="QMenu" name="menu_Run">
     <property name="title">
@@ -283,7 +285,8 @@
   </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="icon">
-    <iconset theme="help-about"/>
+    <iconset theme="help-about">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;About LAMMPS-GUI</string>
@@ -294,7 +297,8 @@
   </action>
   <action name="action_Help">
    <property name="icon">
-    <iconset theme="help-faq"/>
+    <iconset theme="help-faq">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;Help</string>
@@ -303,6 +307,14 @@
     <string>Short Help</string>
    </property>
   </action>
+  <action name="actionEdit_Preferences">
+   <property name="icon">
+    <iconset theme="preferences-desktop"/>
+   </property>
+   <property name="text">
+    <string>Edit Preferences...</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
new file mode 100644
index 0000000000..58be0f55fb
--- /dev/null
+++ b/tools/lammps-gui/preferences.cpp
@@ -0,0 +1,25 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "preferences.h"
+
+#include <QTabWidget>
+#include <QDialogButtonBox>
+
+Preferences::Preferences(QWidget *parent) : QDialog(parent)
+{
+
+}
+
+
+
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
new file mode 100644
index 0000000000..0cd8f374c0
--- /dev/null
+++ b/tools/lammps-gui/preferences.h
@@ -0,0 +1,33 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef PREFERENCES_H
+#define PREFERENCES_H
+
+#include <QDialog>
+
+class QTabWidget;
+class QDialogButtonBox;
+
+class Preferences : public QDialog
+{
+    Q_OBJECT
+
+public:
+    explicit Preferences(QWidget *parent = nullptr);
+
+private:
+    QTabWidget *tabWidget;
+    QDialogButtonBox *buttonBox;
+};
+#endif

From b75407684f779d67c1266bf5b90c384966dde584 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Jul 2023 13:49:21 -0400
Subject: [PATCH 182/247] more accurate pattern matching

---
 src/ELECTRODE/fix_electrode_conp.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 85f59127f1..1b6c0a37d4 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -417,7 +417,7 @@ void FixElectrodeConp::post_constructor()
   input->variable->set(fmt::format("{} equal f_{}[{}]", var_vtop, fixname, 1 + top_group));
   input->variable->set(fmt::format("{} equal (v_{}-v_{})/lz", var_efield, var_vbot, var_vtop));
   // check for other efields and warn if found
-  if (modify->get_fix_by_style("efield").size() > 0 && comm->me == 0)
+  if (modify->get_fix_by_style("^efield").size() > 0 && comm->me == 0)
     error->warning(FLERR, "Other efield fixes found -- please make sure this is intended!");
   // call fix command:
   // fix [varstem]_efield all efield 0.0 0.0 [var_vdiff]/lz

From d9f4ce04af68b6128daca58d12496622829892b5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Jul 2023 21:03:24 -0400
Subject: [PATCH 183/247] integrate packaging related changes, build script for
 GUI

---
 cmake/CMakeLists.txt                        |  18 +++-
 cmake/packaging/LAMMPS_DMG_Background.png   | Bin 0 -> 66554 bytes
 cmake/packaging/LAMMPS_DMG_Setup.scpt       |  58 +++++++++++
 cmake/packaging/README.macos                |  46 +++++++++
 cmake/packaging/build-macos-dmg-with-gui.sh | 105 ++++++++++++++++++++
 cmake/packaging/lammps-icon-1024x1024.png   | Bin 0 -> 611984 bytes
 cmake/packaging/lammps.icns                 | Bin 0 -> 1550873 bytes
 cmake/packaging/png2iconset.sh              |  30 ++++++
 tools/lammps-gui/CMakeLists.txt             |  17 +++-
 tools/lammps-gui/lammpsgui.cpp              |   8 ++
 tools/lammps-gui/lammpsgui.qrc              |   2 +-
 tools/phonon/CMakeLists.txt                 |   3 +
 12 files changed, 281 insertions(+), 6 deletions(-)
 create mode 100644 cmake/packaging/LAMMPS_DMG_Background.png
 create mode 100644 cmake/packaging/LAMMPS_DMG_Setup.scpt
 create mode 100644 cmake/packaging/README.macos
 create mode 100755 cmake/packaging/build-macos-dmg-with-gui.sh
 create mode 100644 cmake/packaging/lammps-icon-1024x1024.png
 create mode 100644 cmake/packaging/lammps.icns
 create mode 100755 cmake/packaging/png2iconset.sh

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 604339f345..f5721562a8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -798,7 +798,7 @@ include(Documentation)
 ###############################################################################
 # Install potential and force field files in data directory
 ###############################################################################
-set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
+set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_DATADIR}/lammps)
 install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
 if(BUILD_TOOLS)
   install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
@@ -866,6 +866,22 @@ if(ClangFormat_FOUND)
     WORKING_DIRECTORY ${LAMMPS_SOURCE_DIR})
 endif()
 
+# Packaging
+set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "LAMMPS")
+set(CPACK_PACKAGE_VENDOR "The LAMMPS Developers")
+set(CPACK_PACKAGE_NAME "LAMMPS")
+set(CPACK_PACKAGE_VERSION "${PROJECT_VERSION}")
+
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
+  set(CPACK_DMG_VOLUME_NAME "LAMMPS-macOS-universal")
+  set(CPACK_DMG_BACKGROUND_IMAGE "${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_BACKGROUND")
+  set(CPACK_DS_STORE_SETUP_SCRIPT "${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Setup.scpt")
+  set(CPACK_COMPONENTS_GROUPING ALL_COMPONENTS_IN_ONE)
+
+  install(FILES ${LAMMPS_DIR/cmake/packaging/README.macos DESTINATION . RENAME README.txt)
+endif()
+include(CPack)
+
 # extract Kokkos compilation settings
 get_cmake_property(_allvars VARIABLES)
 foreach(_var ${_allvars})
diff --git a/cmake/packaging/LAMMPS_DMG_Background.png b/cmake/packaging/LAMMPS_DMG_Background.png
new file mode 100644
index 0000000000000000000000000000000000000000..2d812bfd1c694b00f21e648e9f7b9b593e706cd7
GIT binary patch
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diff --git a/cmake/packaging/LAMMPS_DMG_Setup.scpt b/cmake/packaging/LAMMPS_DMG_Setup.scpt
new file mode 100644
index 0000000000..b3da5bd094
--- /dev/null
+++ b/cmake/packaging/LAMMPS_DMG_Setup.scpt
@@ -0,0 +1,58 @@
+on run argv
+  set image_name to item 1 of argv
+
+  tell application "Finder"
+  tell disk image_name
+
+    -- wait for the image to finish mounting
+    set open_attempts to 0
+    repeat while open_attempts < 4
+      try
+        open
+          delay 1
+          set open_attempts to 5
+        close
+      on error errStr number errorNumber
+        set open_attempts to open_attempts + 1
+        delay 10
+      end try
+    end repeat
+    delay 5
+
+    -- open the image the first time and save a DS_Store with just
+    -- background and icon setup
+    open
+      set current view of container window to icon view
+      set theViewOptions to the icon view options of container window
+      set background picture of theViewOptions to file ".background:background.png"
+      set arrangement of theViewOptions to not arranged
+      set icon size of theViewOptions to 64
+      delay 5
+    close
+
+    -- next setup the position of the app and Applications symlink
+    -- plus hide all the window decoration
+    open
+      update without registering applications
+      tell container window
+        set sidebar width to 0
+        set statusbar visible to false
+        set toolbar visible to false
+        set the bounds to { 100, 40, 868, 640 }
+        set position of item "LAMMPS" to { 190, 216 }
+        set position of item "Applications" to { 576, 216 }
+        set position of item "README.txt" to { 190, 400 }
+      end tell
+      update without registering applications
+      delay 5
+    close
+
+    -- one last open and close so you can see everything looks correct
+    open
+      delay 5
+    close
+
+  end tell
+  delay 1
+end tell
+end run
diff --git a/cmake/packaging/README.macos b/cmake/packaging/README.macos
new file mode 100644
index 0000000000..3f494e9391
--- /dev/null
+++ b/cmake/packaging/README.macos
@@ -0,0 +1,46 @@
+LAMMPS and LAMMPS GUI universal binaries for macOS (arm64/x86_64)
+=================================================================
+
+This package provides universal binaries of LAMMPS and LAMMPS GUI that should
+run on macOS systems running running macOS version 11 (Big Sur) or newer.  Note
+the binaries are compiled without MPI support and contain a compatible subset
+of the available packages.
+
+The following individual commands are included:
+binary2txt lammps-gui lmp msi2lmp phana stl_bin2txt
+
+After copying the lammps-gui folder into your Applications folder, please follow
+these steps:
+
+1. Open the Terminal app
+
+2. Type the following command and press ENTER:
+
+   open ~/.zprofile
+
+   This will open a text editor for modifying the .zprofile file in your home
+   directory. 
+
+3. Add the following lines to the end of the file, save it, and close the editor
+
+   LAMMPS_INSTALL_DIR=/Applications/lammps-gui.app/Contents
+   LAMMPS_POTENTIALS=${LAMMPS_INSTALL_DIR}/share/lammps/potentials
+   LAMMPS_BENCH_DIR=${LAMMPS_INSTALL_DIR}/share/lammps/bench
+   MSI2LMP_LIBRARY=${LAMMPS_INSTALL_DIR}/share/lammps/frc_files
+   PATH=${LAMMPS_INSTALL_DIR}/bin:$PATH
+   export LAMMPS_POTENTIALS LAMMPS_BENCH_DIR PATH
+
+4. In your existing terminal, type the following command make the settings active
+
+   source ~/.zprofile
+
+   Note, you don't have to type this in new terminals, since they will apply
+   the changes from .zprofile automatically.
+
+5. Try running LAMMPS
+
+   lmp -in $LAMMPS_BENCH_DIR/in.lj
+
+6. Try running LAMMPS GUI
+
+   lammps-gui $LAMMPS_BENCH_DIR/in.rhodo
diff --git a/cmake/packaging/build-macos-dmg-with-gui.sh b/cmake/packaging/build-macos-dmg-with-gui.sh
new file mode 100755
index 0000000000..b871bf4775
--- /dev/null
+++ b/cmake/packaging/build-macos-dmg-with-gui.sh
@@ -0,0 +1,105 @@
+#!/bin/bash
+
+APP_NAME=lammps-gui
+
+echo "Delete old files, if they exist"
+rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS-macOS-multiarch.dmg
+
+echo "Create initial dmg file with macdeployqt"
+macdeployqt  lammps-gui.app -always-overwrite -dmg
+echo "Create writable dmg file"
+hdiutil convert ${APP_NAME}.dmg -format UDRW -o ${APP_NAME}-rw.dmg
+
+echo "Mount writeable DMG file in read-write mode. Keep track of device and volume names"
+DEVICE=$(hdiutil attach -readwrite -noverify ${APP_NAME}-rw.dmg | grep '^/dev/' | sed 1q | awk '{print $1}')
+VOLUME=$(df | grep ${DEVICE} | sed -e 's/^.*\(\/Volumes\/\)/\1/')
+sleep 2
+
+echo "Create link to Application folder and move README and background image files"
+
+pushd "${VOLUME}"
+ln -s /Applications .
+mv  ${APP_NAME}.app/Contents/Resources/README.txt .
+mkdir  .background
+mv ${APP_NAME}.app/Contents/Resources/LAMMPS_DMG_Background.png .background/background.png
+mv ${APP_NAME}.app LAMMPS.app
+cd LAMMPS.app/Contents
+
+echo "Attach icons to LAMMPS console and GUI executables"
+echo "read 'icns' (-16455) \"Resources/lammps.icns\";" > icon.rsrc
+Rez -a icon.rsrc -o bin/lmp
+SetFile -a C bin/lmp
+Rez -a icon.rsrc -o MacOS/lammps-gui
+SetFile -a C MacOS/lammps-gui
+rm icon.rsrc
+popd
+
+echo 'Tell the Finder to resize the window, set the background,'
+echo 'change the icon size, place the icons in the right position, etc.'
+echo '
+    tell application "Finder"
+    tell disk "'${APP_NAME}'"
+
+      -- wait for the image to finish mounting
+      set open_attempts to 0
+      repeat while open_attempts < 4
+        try
+          open
+            delay 1
+            set open_attempts to 5
+          close
+        on error errStr number errorNumber
+          set open_attempts to open_attempts + 1
+          delay 10
+        end try
+      end repeat
+      delay 5
+
+      -- open the image the first time and save a .DS_Store
+      -- just the background and icon setup
+      open
+        set current view of container window to icon view
+        set theViewOptions to the icon view options of container window
+        set background picture of theViewOptions to file ".background:background.png"
+        set arrangement of theViewOptions to not arranged
+        set icon size of theViewOptions to 64
+        delay 5
+      close
+
+      -- next set up the position of the app and Applications symlink
+      -- plus hide all window decorations
+      open
+        update without registering applications
+        tell container window
+          set sidebar width to 0
+          set statusbar visible to false
+          set toolbar visible to false
+          set the bounds to { 100, 40, 868, 640 }
+          set position of item "'LAMMPS'.app" to { 190, 216 }
+          set position of item "Applications" to { 576, 216 }
+          set position of item "README.txt" to { 190, 400 }
+        end tell
+        update without registering applications
+        delay 5
+      close
+
+      -- one last open and close to check the results
+      open
+        delay 5
+      close
+    end tell
+    delay 1
+  end tell
+' | osascript
+
+sync
+
+echo "Unmount modified disk image and convert to compressed read-only image"
+hdiutil detach "${DEVICE}"
+hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS-macOS-multiarch.dmg"
+
+echo "Delete temporary disk images"
+rm -f "${APP_NAME}-rw.dmg"
+rm -f "${APP_NAME}.dmg"
+
+exit 0
diff --git a/cmake/packaging/lammps-icon-1024x1024.png b/cmake/packaging/lammps-icon-1024x1024.png
new file mode 100644
index 0000000000000000000000000000000000000000..f79b034b120bf74de5105f1ee627a3d10328b02d
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diff --git a/cmake/packaging/png2iconset.sh b/cmake/packaging/png2iconset.sh
new file mode 100755
index 0000000000..c89a5c3381
--- /dev/null
+++ b/cmake/packaging/png2iconset.sh
@@ -0,0 +1,30 @@
+#!/bin/sh
+
+if [ $# != 2 ]
+then
+   echo "usage: $0 <pngfile> <iconset name>"
+   exit 1
+fi
+
+png="$1"
+ico="$2"
+
+if [ ! -f ${png} ]
+then
+   echo "PNG Image $1 not found"
+fi
+
+rm -rf ${ico}.iconset
+mkdir ${ico}.iconset
+sips -z   16   16 ${png} --out ${ico}.iconset/icon_16x16.png
+sips -z   32   32 ${png} --out ${ico}.iconset/icon_16x16@2x.png
+sips -z   32   32 ${png} --out ${ico}.iconset/icon_32x32.png
+sips -z   64   64 ${png} --out ${ico}.iconset/icon_32x32@2x.png
+sips -z  128  128 ${png} --out ${ico}.iconset/icon_128x128.png
+sips -z  256  256 ${png} --out ${ico}.iconset/icon_128x128@2x.png
+sips -z  256  256 ${png} --out ${ico}.iconset/icon_256x256.png
+sips -z  512  512 ${png} --out ${ico}.iconset/icon_256x256@2x.png
+sips -z  512  512 ${png} --out ${ico}.iconset/icon_512x512.png
+sips -z 1024 1024 ${png} --out ${ico}.iconset/icon_512x512@2x.png
+iconutil -c icns ${ico}.iconset
+rm -rf ${ico}.iconset
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 15efc3a0c3..3d6f5ccc71 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -81,12 +81,11 @@ set(PROJECT_SOURCES
   ${PLUGIN_LOADER_SRC}
 )
 qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
-if(APPLE)
-  set(MACOSX_BUNDLE_BUNDLE_NAME lammps-gui)
-  set(MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION})
+
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
   set(MACOSX_BUNDLE_COPYRIGHT GPLv2)
   set(MACOSX_BUNDLE_GUI_IDENTIFIER org.lammps.gui)
-  set(MACOSX_BUNDLE_INFO_STRING "A Simple GUI for LAMMPS")
+  set(MACOSX_BUNDLE_INFO_STRING "LAMMPS")
   set(MACOSX_BUNDLE_LONG_VERSION_STRING 0.9)
   set(MACOSX_BUNDLE_SHORT_VERSION_STRING 0.9.0)
   get_filename_component(MACOSX_BUNDLE_ICON_FILE ${MACOSX_ICON_FILE} NAME)
@@ -126,6 +125,10 @@ else()
 endif()
 target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
 target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
+if(BUILD_OMP)
+  find_package(OpenMP COMPONENTS CXX REQUIRED)
+  target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)
+endif()
 
 set_target_properties(lammps-gui PROPERTIES
     MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
@@ -135,6 +138,12 @@ set_target_properties(lammps-gui PROPERTIES
     WIN32_EXECUTABLE TRUE
 )
 
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
+  install(TARGETS lammps-gui BUNDLE DESTINATION ${CMAKE_INSTALL_PREFIX})
+else()
+  install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
+endif()
+
 if(QT_VERSION_MAJOR EQUAL 6)
     qt_finalize_executable(lammps-gui)
 endif()
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c997b6d950..657d43360f 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -50,7 +50,11 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 
+#if (__APPLE__)
+    QFont text_font("Menlo");
+#else
     QFont text_font(":/monospace.ttf");
+#endif
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
     ui->textEdit->setMinimumSize(800, 600);
@@ -411,7 +415,11 @@ void LammpsGui::run_buffer()
     logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
                               current_file);
     logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
+#if (__APPLE__)
+    QFont text_font("Menlo");
+#else
     QFont text_font(":/monospace.ttf");
+#endif
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);
     logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index eceaeaabba..391ebcc5d1 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -1,6 +1,6 @@
 <!DOCTYPE RCC><RCC version="1.0">
 <qresource>
-    <file alias="monospace.ttf">DejaVuSansMono.ttf</file>
+    <file alias="Monospace.ttf">DejaVuSansMono.ttf</file>
     <file>lammps-icon-128x128.png</file>
 </qresource>
 </RCC>
diff --git a/tools/phonon/CMakeLists.txt b/tools/phonon/CMakeLists.txt
index 60da1cc79f..f3c3b8386c 100644
--- a/tools/phonon/CMakeLists.txt
+++ b/tools/phonon/CMakeLists.txt
@@ -85,6 +85,7 @@ if(USE_SPGLIB)
   include(LAMMPSUtils)
   GetFallbackURL(SPGLIB_URL SPGLIB_FALLBACK)
 
+  string(REPLACE ";" "$<SEMICOLON>" CMAKE_OSX_ARCHITECTURES_ "${CMAKE_OSX_ARCHITECTURES}")
   include(ExternalProject)
   ExternalProject_Add(spglib_build
     URL ${SPGLIB_URL} ${SPGLIB_FALLBACK}
@@ -96,6 +97,8 @@ if(USE_SPGLIB)
     -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
     -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
     -DCMAKE_POSITION_INDEPENDENT_CODE=ON
+    -DCMAKE_OSX_ARCHITECTURES=${CMAKE_OSX_ARCHITECTURES_}
+    -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
     UPDATE_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.spglib ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build/CMakeLists.txt
     INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --target install
     BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}"

From 81790e1c44ea9a07d838553b25d0d21724b967b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 29 Jul 2023 21:27:36 -0400
Subject: [PATCH 184/247] update DMG installer background image with
 instructions

---
 cmake/packaging/LAMMPS_DMG_Background.png | Bin 66554 -> 86828 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/cmake/packaging/LAMMPS_DMG_Background.png b/cmake/packaging/LAMMPS_DMG_Background.png
index 2d812bfd1c694b00f21e648e9f7b9b593e706cd7..6d365483af34c605f9e969bdaffdf2ff61a486da 100644
GIT binary patch
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From 2d6ae69048f1d38abc0d3bc3cedc3f8fc3ddf2b5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 00:11:40 -0400
Subject: [PATCH 185/247] include updates from @rbberger

---
 cmake/packaging/README.macos | 24 +++++++++++++++++++-----
 1 file changed, 19 insertions(+), 5 deletions(-)

diff --git a/cmake/packaging/README.macos b/cmake/packaging/README.macos
index 3f494e9391..d8842b15ba 100644
--- a/cmake/packaging/README.macos
+++ b/cmake/packaging/README.macos
@@ -23,7 +23,7 @@ these steps:
 
 3. Add the following lines to the end of the file, save it, and close the editor
 
-   LAMMPS_INSTALL_DIR=/Applications/lammps-gui.app/Contents
+   LAMMPS_INSTALL_DIR=/Applications/LAMMPS.app/Contents
    LAMMPS_POTENTIALS=${LAMMPS_INSTALL_DIR}/share/lammps/potentials
    LAMMPS_BENCH_DIR=${LAMMPS_INSTALL_DIR}/share/lammps/bench
    MSI2LMP_LIBRARY=${LAMMPS_INSTALL_DIR}/share/lammps/frc_files
@@ -37,10 +37,24 @@ these steps:
    Note, you don't have to type this in new terminals, since they will apply
    the changes from .zprofile automatically.
 
-5. Try running LAMMPS
+   Note: the above assumes you use the default shell (zsh) that comes with
+   MacOS. If you customized MacOS to use a different shell, you'll need to modify
+   that shell's init file (.cshrc, .bashrc, etc.) instead with appropiate commands
+   to modify the same environment variables.
 
-   lmp -in $LAMMPS_BENCH_DIR/in.lj
+5. Try running LAMMPS (which might fail, see step 7)
 
-6. Try running LAMMPS GUI
+   lmp -in ${LAMMPS_BENCH_DIR}/in.lj
 
-   lammps-gui $LAMMPS_BENCH_DIR/in.rhodo
+6. Try running the LAMMPS GUI
+
+   lammps-gui ${LAMMPS_BENCH_DIR}/in.rhodo
+
+7. Allow the excutables (lmp, lammps-gui, msi2lmp, binary2txt, phana, stl_bin2txt)
+
+   MacOS will likely block the initial run of the executables, since they
+   were downloaded from the internet and are missing a known signature from an
+   identified developer. Go to "Settings" and search for "Security settings". It
+   should display a message that an executable like "lmp" was blocked. Press
+   "Open anyway", which might prompt you for your admin credentials. Afterwards
+   "lmp" and the other executables should work as expected.

From b3766384c3a5c9295a53bcd14b2f96f33844e842 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 00:12:09 -0400
Subject: [PATCH 186/247] fixup rpath for lmp executable so it can find libomp

---
 cmake/packaging/build-macos-dmg-with-gui.sh | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/packaging/build-macos-dmg-with-gui.sh b/cmake/packaging/build-macos-dmg-with-gui.sh
index b871bf4775..b5ce4de940 100755
--- a/cmake/packaging/build-macos-dmg-with-gui.sh
+++ b/cmake/packaging/build-macos-dmg-with-gui.sh
@@ -4,9 +4,11 @@ APP_NAME=lammps-gui
 
 echo "Delete old files, if they exist"
 rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS-macOS-multiarch.dmg
+echo "Fixup dynamic loader paths"
+install_name_tool -change /usr/local/lib/libomp.dylib @executable_path/../Frameworks/libomp.dylib ${APP_NAME}.app/Contents/bin/lmp
 
 echo "Create initial dmg file with macdeployqt"
-macdeployqt  lammps-gui.app -always-overwrite -dmg
+macdeployqt  lammps-gui.app -dmg
 echo "Create writable dmg file"
 hdiutil convert ${APP_NAME}.dmg -format UDRW -o ${APP_NAME}-rw.dmg
 

From e23176d633fec696d7bde50acb12b11bbf0b1e1e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 02:41:35 -0400
Subject: [PATCH 187/247] no more rpath fixing needed. add icon to disk image

---
 cmake/packaging/build-macos-dmg-with-gui.sh | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/cmake/packaging/build-macos-dmg-with-gui.sh b/cmake/packaging/build-macos-dmg-with-gui.sh
index b5ce4de940..5204e519c2 100755
--- a/cmake/packaging/build-macos-dmg-with-gui.sh
+++ b/cmake/packaging/build-macos-dmg-with-gui.sh
@@ -4,8 +4,6 @@ APP_NAME=lammps-gui
 
 echo "Delete old files, if they exist"
 rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS-macOS-multiarch.dmg
-echo "Fixup dynamic loader paths"
-install_name_tool -change /usr/local/lib/libomp.dylib @executable_path/../Frameworks/libomp.dylib ${APP_NAME}.app/Contents/bin/lmp
 
 echo "Create initial dmg file with macdeployqt"
 macdeployqt  lammps-gui.app -dmg
@@ -100,6 +98,12 @@ echo "Unmount modified disk image and convert to compressed read-only image"
 hdiutil detach "${DEVICE}"
 hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS-macOS-multiarch.dmg"
 
+echo "Attach icon to .dmg file"
+echo "read 'icns' (-16455) \"lammps-gui.app/Contents/Resources/lammps.icns\";" > icon.rsrc
+Rez -a icon.rsrc -o LAMMPS-macOS-multiarch.dmg
+SetFile -a C LAMMPS-macOS-multiarch.dmg
+rm icon.rsrc
+
 echo "Delete temporary disk images"
 rm -f "${APP_NAME}-rw.dmg"
 rm -f "${APP_NAME}.dmg"

From 05c8d260d9769137b8ebc111eeb85cfd7aff51eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 02:43:00 -0400
Subject: [PATCH 188/247] use OpenMP with maximum number of threads by default

we still honor OMP_NUM_THREADS, if present.
---
 tools/lammps-gui/lammpsgui.cpp | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index ac59e250a4..c7fb3cfbc4 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -39,6 +39,11 @@
 #include "library.h"
 #endif
 
+#if defined(_OPENMP)
+#include <cstdlib>
+#include <omp.h>
+#endif
+
 // duplicate string
 static char *mystrdup(const std::string &text)
 {
@@ -61,10 +66,18 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     current_file.clear();
     recent_files.clear();
 
+#if defined(_OPENMP)
+    // use maximum number of available threads unless OMP_NUM_THREADS was set
+    auto nthreads = std::to_string(omp_get_max_threads());
+    setenv("OMP_NUM_THREADS", nthreads.c_str(), 0);
+#endif
+
     lammps_args.clear();
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
     lammps_args.push_back(mystrdup("none"));
+    lammps_args.push_back(mystrdup("-suffix"));
+    lammps_args.push_back(mystrdup("omp"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)

From ac9163447c3cc22b6f4abcb55cb786ad19299776 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 07:23:32 -0400
Subject: [PATCH 189/247] minor layout and behavior tweaks

---
 tools/lammps-gui/codeeditor.cpp |  8 ++++---
 tools/lammps-gui/lammpsgui.cpp  | 10 ++++-----
 tools/lammps-gui/lammpsgui.ui   | 40 ++++++++++++++-------------------
 3 files changed, 27 insertions(+), 31 deletions(-)

diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 13519b0652..adac225298 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -27,10 +27,8 @@ CodeEditor::CodeEditor(QWidget *parent) : QPlainTextEdit(parent)
 
     connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth);
     connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea);
-    // connect(this, &CodeEditor::cursorPositionChanged, this, &CodeEditor::highlightCurrentLine);
 
     updateLineNumberAreaWidth(0);
-    // highlightCurrentLine();
 }
 
 int CodeEditor::lineNumberAreaWidth()
@@ -78,11 +76,15 @@ void CodeEditor::dropEvent(QDropEvent *event)
     if (event->mimeData()->hasUrls()) {
         auto file = event->mimeData()->urls()[0].url().remove("file://");
         auto gui = dynamic_cast<LammpsGui *>(parent());
-        if (gui) gui->open_file(file);
+        if (gui) {
+            moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
+            gui->open_file(file);
+        }
     } else if (event->mimeData()->hasText()) {
         fprintf(stderr, "Drag - Drop for text block not yet implemented: text=%s\n",
                 event->mimeData()->text().toStdString().c_str());
     }
+    QPlainTextEdit::dropEvent(event);
 }
 
 void CodeEditor::resizeEvent(QResizeEvent *e)
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c7fb3cfbc4..a17f624ac1 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -82,12 +82,13 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)
     QFont text_font("Menlo");
+    setenv("QT_FONT_DPI", "96", 0);
 #else
     QFont text_font(":/Monospace.ttf");
 #endif
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
-    ui->textEdit->setMinimumSize(800, 600);
+    ui->textEdit->setMinimumSize(600, 400);
 
     connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
     connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
@@ -451,7 +452,7 @@ void LammpsGui::run_buffer()
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);
     logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
-    logwindow->setMinimumSize(800, 600);
+    logwindow->setMinimumSize(600, 400);
     QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow);
     QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close);
     shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), logwindow);
@@ -509,14 +510,13 @@ void LammpsGui::about()
     msg.setWindowTitle("About LAMMPS-GUI");
     msg.setText(version.c_str());
     msg.setInformativeText(info.c_str());
-    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png"));
+    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64,64));
     msg.setStandardButtons(QMessageBox::Ok);
     QFont font;
-    font.setFamilies(QStringList({"Sans", "Arial", "Helvetica"}));
     font.setFixedPitch(true);
     font.setStyleHint(QFont::TypeWriter);
+    font.setFamilies(QStringList({"Arial", "Helvetica"}));
     font.setPointSize(8);
-    font.setWeight(QFont::Medium);
     msg.setFont(font);
     msg.exec();
 }
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 4e06f3b62a..b0f9d38261 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -6,40 +6,33 @@
    <rect>
     <x>0</x>
     <y>0</y>
-    <width>800</width>
-    <height>600</height>
+    <width>600</width>
+    <height>400</height>
    </rect>
   </property>
   <property name="windowTitle">
    <string>LammpsGui</string>
   </property>
   <widget class="QWidget" name="centralwidget">
-   <widget class="QWidget" name="verticalLayoutWidget">
-    <property name="geometry">
-     <rect>
-      <x>0</x>
-      <y>40</y>
-      <width>741</width>
-      <height>381</height>
-     </rect>
-    </property>
-    <layout class="QVBoxLayout" name="verticalLayout">
-     <item>
-      <widget class="CodeEditor" name="textEdit">
-       <property name="acceptDrops">
-        <bool>true</bool>
-       </property>
-      </widget>
-     </item>
-    </layout>
-   </widget>
+   <layout class="QHBoxLayout" name="horizontalLayout">
+    <item>
+     <widget class="CodeEditor" name="textEdit">
+      <property name="enabled">
+       <bool>true</bool>
+      </property>
+      <property name="acceptDrops">
+       <bool>true</bool>
+      </property>
+     </widget>
+    </item>
+   </layout>
   </widget>
   <widget class="QMenuBar" name="menubar">
    <property name="geometry">
     <rect>
      <x>0</x>
      <y>0</y>
-     <width>800</width>
+     <width>600</width>
      <height>24</height>
     </rect>
    </property>
@@ -309,7 +302,8 @@
   </action>
   <action name="actionEdit_Preferences">
    <property name="icon">
-    <iconset theme="preferences-desktop"/>
+    <iconset theme="preferences-desktop">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>Edit Preferences...</string>

From 080d868e4049a591c8f0cc016773ea58b4247ebc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 11:50:00 -0400
Subject: [PATCH 190/247] mention setting QT_FONT_DPI in README file since it
 has no effect in the binary

---
 cmake/packaging/README.macos   | 13 +++++++++++--
 tools/lammps-gui/lammpsgui.cpp |  1 -
 2 files changed, 11 insertions(+), 3 deletions(-)

diff --git a/cmake/packaging/README.macos b/cmake/packaging/README.macos
index d8842b15ba..0325045983 100644
--- a/cmake/packaging/README.macos
+++ b/cmake/packaging/README.macos
@@ -19,7 +19,7 @@ these steps:
    open ~/.zprofile
 
    This will open a text editor for modifying the .zprofile file in your home
-   directory. 
+   directory.
 
 3. Add the following lines to the end of the file, save it, and close the editor
 
@@ -50,7 +50,16 @@ these steps:
 
    lammps-gui ${LAMMPS_BENCH_DIR}/in.rhodo
 
-7. Allow the excutables (lmp, lammps-gui, msi2lmp, binary2txt, phana, stl_bin2txt)
+   Depending on the size and resolution of your screen, the fonts may
+   be too small to read. This can be adjusted by setting the environment
+   variable QT_FONT_DPI. The default value would be 72, so to increase
+   the fonts by a third one can add to the .zprofile file the line
+
+   export QT_FONT_DPI=96
+
+   and reload as shown above.
+
+7. Give permission to execute the commands (lmp, lammps-gui, msi2lmp, binary2txt, phana, stl_bin2txt)
 
    MacOS will likely block the initial run of the executables, since they
    were downloaded from the internet and are missing a known signature from an
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index a17f624ac1..a26a71cd92 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -82,7 +82,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)
     QFont text_font("Menlo");
-    setenv("QT_FONT_DPI", "96", 0);
 #else
     QFont text_font(":/Monospace.ttf");
 #endif

From 9e5dcfcf78c6a5a0f238ea6b873ee7a6e128140b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 13:10:11 -0400
Subject: [PATCH 191/247] update for packaging a .dmg file w/o CPack (untested)

---
 cmake/packaging/MacOSXBundleInfo.plist.in | 34 +++++++++++
 tools/lammps-gui/CMakeLists.txt           | 69 +++++++++++++++--------
 2 files changed, 79 insertions(+), 24 deletions(-)
 create mode 100644 cmake/packaging/MacOSXBundleInfo.plist.in

diff --git a/cmake/packaging/MacOSXBundleInfo.plist.in b/cmake/packaging/MacOSXBundleInfo.plist.in
new file mode 100644
index 0000000000..33ce5a602b
--- /dev/null
+++ b/cmake/packaging/MacOSXBundleInfo.plist.in
@@ -0,0 +1,34 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE plist PUBLIC "-//Apple Computer//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd">
+<plist version="1.0">
+<dict>
+	<key>CFBundleDevelopmentRegion</key>
+	<string>en-US</string>
+	<key>CFBundleExecutable</key>
+	<string>${MACOSX_BUNDLE_EXECUTABLE_NAME}</string>
+        <key>CFBundleDisplayName</key>
+        <string>The LAMMPS Molecular Dynamics Software</string>
+	<key>CFBundleIconFile</key>
+	<string>lammps</string>
+	<key>CFBundleIdentifier</key>
+	<string>org.lammps.gui</string>
+	<key>CFBundleInfoDictionaryVersion</key>
+	<string>6.0</string>
+	<key>CFBundleLongVersionString</key>
+	<string>${MACOSX_BUNDLE_LONG_VERSION_STRING}</string>
+	<key>CFBundleName</key>
+	<string>LAMMPS</string>
+	<key>CFBundlePackageType</key>
+	<string>APPL</string>
+	<key>CFBundleShortVersionString</key>
+	<string>${MACOSX_BUNDLE_SHORT_VERSION_STRING}</string>
+	<key>CFBundleSignature</key>
+	<string>????</string>
+	<key>CFBundleVersion</key>
+	<string>${MACOSX_BUNDLE_BUNDLE_VERSION}</string>
+	<key>CSResourcesFileMapped</key>
+	<true/>
+	<key>NSHumanReadableCopyright</key>
+	<string>${MACOSX_BUNDLE_COPYRIGHT}</string>
+</dict>
+</plist>
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 043bdc60bd..4cc20d820c 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -17,10 +17,6 @@ option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF)
 if(LAMMPS_DIR)
   set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
   set(LAMMPS_LIBRARY lammps)
-  set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
-  if(APPLE)
-    set(MACOSX_ICON_FILE ${LAMMPS_DIR}/cmake/packaging/lammps.icns)
-  endif()
 else()
   # NOTE: the next line should be commented out when used outside of the LAMMPS package
   get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
@@ -28,9 +24,7 @@ else()
   if(NOT LAMMPS_HEADER_DIR)
     message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR")
   endif()
-  if(APPLE)
-    set(MACOSX_ICON_FILE ${LAMMPS_SOURCE_DIR}/../cmake/packaging/lammps.icns)
-  endif()
+  get_filename_component(LAMMPS_DIR ${LAMMPS_SOURCE_DIR}/.. ABSOLUTE)
   # find LAMMPS library
   find_library(LAMMPS_LIBRARY
     NAMES lammps lammps_serial
@@ -56,7 +50,8 @@ else()
     add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
   endif()
 endif()
-
+  
+set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
 find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
 find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
 
@@ -84,13 +79,10 @@ set(PROJECT_SOURCES
 )
 qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
 
-if(CPACK_GENERATOR STREQUAL "DragNDrop")
-  set(MACOSX_BUNDLE_COPYRIGHT GPLv2)
-  set(MACOSX_BUNDLE_GUI_IDENTIFIER org.lammps.gui)
-  set(MACOSX_BUNDLE_INFO_STRING "LAMMPS")
-  set(MACOSX_BUNDLE_LONG_VERSION_STRING 0.9)
-  set(MACOSX_BUNDLE_SHORT_VERSION_STRING 0.9.0)
-  get_filename_component(MACOSX_BUNDLE_ICON_FILE ${MACOSX_ICON_FILE} NAME)
+if(APPLE)
+  set(MACOSX_ICON_FILE ${LAMMPS_DIR}/cmake/packaging/lammps.icns)
+  set(MACOSX_README_FILE ${LAMMPS_DIR}/cmake/packaging/README.macos)
+  set(MACOSX_BACKGROUND_FILE ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png)
 endif()
 
 if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
@@ -132,18 +124,47 @@ if(BUILD_OMP)
   target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)
 endif()
 
-set_target_properties(lammps-gui PROPERTIES
-    MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
+if(APPLE)
+  set_target_properties(lammps-gui PROPERTIES
+    MACOSX_BUNDLE_INFO_PLIST ${LAMMPS_DIR}/cmake/packaging/MacOSXBundleInfo.plist.in
     MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION}
     MACOSX_BUNDLE_SHORT_VERSION_STRING ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}
+    MACOSX_BUNDLE_ICON_FILE lammps.icns
+    MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2023, The LAMMPS Developers"
     MACOSX_BUNDLE TRUE
-    WIN32_EXECUTABLE TRUE
-)
-
-if(CPACK_GENERATOR STREQUAL "DragNDrop")
-  install(TARGETS lammps-gui BUNDLE DESTINATION ${CMAKE_INSTALL_PREFIX})
-else()
-  install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
+  )
+  # additional steps to populate the bundle tree and create the .dmg image file
+  set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents)
+  set_custom_target(complete-bundle ALL
+    ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/binary2txt ${APP_CONTENTS}/bin/
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/stl_bin2txt ${APP_CONTENTS}/bin/
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/
+    COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui
+    COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
+    COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps
+    COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1
+    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/
+    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/
+    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/
+    COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1
+    DEPENDS lammps-gui lammps
+    COMMENT "Copying additional files into macOS app bundle tree"
+    WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+  )
+  set_custom_target(build-dmg ALL
+    COMMAND ${LAMMPS_DIR}/cmake/packaging/build-macos-dmg-with-gui.sh
+    DEPENDS complete-bundle
+    COMMENT "Create Drag-n-Drop installer disk image from app bundle"
+    BYPRODUCT LAMMPS-macOS-multiarch.dmg
+    WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+  )
 endif()
 
 if(QT_VERSION_MAJOR EQUAL 6)

From 12fee35d782072af7c5727e033fa45f7501d8d05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 13:32:46 -0400
Subject: [PATCH 192/247] fix bugs and typos

---
 tools/lammps-gui/CMakeLists.txt | 11 ++++++-----
 tools/lammps-gui/codeeditor.cpp |  6 +++---
 2 files changed, 9 insertions(+), 8 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 4cc20d820c..8d1958a66b 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -135,7 +135,7 @@ if(APPLE)
   )
   # additional steps to populate the bundle tree and create the .dmg image file
   set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents)
-  set_custom_target(complete-bundle ALL
+  add_custom_target(complete-bundle ALL
     ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/
@@ -145,12 +145,13 @@ if(APPLE)
     COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui
     COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
     COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps
     COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1
-    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/
-    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/
-    COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/
+    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials
+    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/bench
+    COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/frc_files
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/
     COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1
@@ -158,7 +159,7 @@ if(APPLE)
     COMMENT "Copying additional files into macOS app bundle tree"
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
-  set_custom_target(build-dmg ALL
+  add_custom_target(build-dmg ALL
     COMMAND ${LAMMPS_DIR}/cmake/packaging/build-macos-dmg-with-gui.sh
     DEPENDS complete-bundle
     COMMENT "Create Drag-n-Drop installer disk image from app bundle"
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index adac225298..827a6bb7d3 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -72,8 +72,8 @@ bool CodeEditor::canInsertFromMimeData(const QMimeData *source) const
 
 void CodeEditor::dropEvent(QDropEvent *event)
 {
-    event->acceptProposedAction();
     if (event->mimeData()->hasUrls()) {
+        event->accept();
         auto file = event->mimeData()->urls()[0].url().remove("file://");
         auto gui = dynamic_cast<LammpsGui *>(parent());
         if (gui) {
@@ -81,10 +81,10 @@ void CodeEditor::dropEvent(QDropEvent *event)
             gui->open_file(file);
         }
     } else if (event->mimeData()->hasText()) {
+        event->accept();
         fprintf(stderr, "Drag - Drop for text block not yet implemented: text=%s\n",
                 event->mimeData()->text().toStdString().c_str());
-    }
-    QPlainTextEdit::dropEvent(event);
+    } else event->ignore();
 }
 
 void CodeEditor::resizeEvent(QResizeEvent *e)

From 93b2f248411cdd9329e65b72e655ebf13d6c5e28 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 13:35:08 -0400
Subject: [PATCH 193/247] update installer background image

---
 cmake/packaging/LAMMPS_DMG_Background.png | Bin 86828 -> 87175 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/cmake/packaging/LAMMPS_DMG_Background.png b/cmake/packaging/LAMMPS_DMG_Background.png
index 6d365483af34c605f9e969bdaffdf2ff61a486da..5ceb55c5e7a47424702968da06d2705504225962 100644
GIT binary patch
delta 24048
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From 1c8b9e9467db7f207a711e0efa21102723dc108c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 15:54:06 -0400
Subject: [PATCH 194/247] Windos portability

---
 .gitignore                     | 1 +
 tools/lammps-gui/lammpsgui.cpp | 6 ++++++
 2 files changed, 7 insertions(+)

diff --git a/.gitignore b/.gitignore
index a89f75cc9a..ed514d96fa 100644
--- a/.gitignore
+++ b/.gitignore
@@ -57,3 +57,4 @@ out/x86
 out/x64
 src/Makefile.package-e
 src/Makefile.package.settings-e
+/cmake/build/x64-Debug-Clang
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index a26a71cd92..b454e215dc 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -69,7 +69,13 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 #if defined(_OPENMP)
     // use maximum number of available threads unless OMP_NUM_THREADS was set
     auto nthreads = std::to_string(omp_get_max_threads());
+#if _WIN32
+    if (!getenv("OMP_NUM_THREADS")) {
+        _putenv_s("OMP_NUM_THREADS", nthreads.c_str());
+    }
+#else
     setenv("OMP_NUM_THREADS", nthreads.c_str(), 0);
+#endif
 #endif
 
     lammps_args.clear();

From c95bf2c14b6a12d9f4e809f9aed767006e09be6c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 19:23:42 -0400
Subject: [PATCH 195/247] add image viewer dialog for write_dump image output,
 help can open link to manual

---
 tools/lammps-gui/CMakeLists.txt  |   2 +
 tools/lammps-gui/TODO.md         |   6 +-
 tools/lammps-gui/codeeditor.cpp  |   9 +-
 tools/lammps-gui/imageviewer.cpp | 180 +++++++++++++++++++++++++++++++
 tools/lammps-gui/imageviewer.h   |  64 +++++++++++
 tools/lammps-gui/lammpsgui.cpp   |  90 ++++++++++++++--
 tools/lammps-gui/lammpsgui.h     |   5 +
 tools/lammps-gui/lammpsgui.ui    |  27 ++++-
 tools/lammps-gui/preferences.cpp |  10 +-
 tools/lammps-gui/preferences.h   |   3 +-
 tools/lammps-gui/stdcapture.cpp  |   2 +-
 11 files changed, 373 insertions(+), 25 deletions(-)
 create mode 100644 tools/lammps-gui/imageviewer.cpp
 create mode 100644 tools/lammps-gui/imageviewer.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 8d1958a66b..a736b8405f 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -66,6 +66,8 @@ set(PROJECT_SOURCES
   codeeditor.h
   highlighter.cpp
   highlighter.h
+  imageviewer.cpp
+  imageviewer.h
   linenumberarea.h
   lammpsgui.cpp
   lammpsgui.h
diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 170211516e..8412b11d6d 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,13 +3,14 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
+- display current working directory
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
-- add "render" dialog where a "write_dump image" can be triggered. dialog should offer options for size, zoom, rotation, colors(?)
 - add "syntax check" with enabled "-skiprun" flag
 - add settings dialog where certain properties can be set through customizing the LAMMPS command line
-   + enable/disable OpenMP (via suffix), select number of OpenMP threads
+   + enable/disable OpenMP (via suffix), OPT package, select number of OpenMP threads
    + toggle whether captured screen output should include input file echo
    + select Font
+   + snapshot image options
 - store settings/preferences when changed and read at startup
 - add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!)
 
@@ -18,4 +19,3 @@ LAMMPS-GUI TODO list:
 - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
 - support text completion as done with lammps-shell
 - have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose)
-  (embed html viewer to render pages locally, mathjax??)
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 827a6bb7d3..f0a375efc0 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -12,8 +12,8 @@
 ------------------------------------------------------------------------- */
 
 #include "codeeditor.h"
-#include "linenumberarea.h"
 #include "lammpsgui.h"
+#include "linenumberarea.h"
 
 #include <QDragEnterEvent>
 #include <QDropEvent>
@@ -67,7 +67,7 @@ void CodeEditor::dragEnterEvent(QDragEnterEvent *event)
 
 bool CodeEditor::canInsertFromMimeData(const QMimeData *source) const
 {
-    return  source->hasUrls(); // || source->hasText();
+    return source->hasUrls(); // || source->hasText();
 }
 
 void CodeEditor::dropEvent(QDropEvent *event)
@@ -75,7 +75,7 @@ void CodeEditor::dropEvent(QDropEvent *event)
     if (event->mimeData()->hasUrls()) {
         event->accept();
         auto file = event->mimeData()->urls()[0].url().remove("file://");
-        auto gui = dynamic_cast<LammpsGui *>(parent());
+        auto gui  = dynamic_cast<LammpsGui *>(parent());
         if (gui) {
             moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
             gui->open_file(file);
@@ -84,7 +84,8 @@ void CodeEditor::dropEvent(QDropEvent *event)
         event->accept();
         fprintf(stderr, "Drag - Drop for text block not yet implemented: text=%s\n",
                 event->mimeData()->text().toStdString().c_str());
-    } else event->ignore();
+    } else
+        event->ignore();
 }
 
 void CodeEditor::resizeEvent(QResizeEvent *e)
diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
new file mode 100644
index 0000000000..70bd105a96
--- /dev/null
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -0,0 +1,180 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "imageviewer.h"
+
+#include <QAction>
+#include <QDialogButtonBox>
+#include <QDir>
+#include <QFileDialog>
+#include <QGuiApplication>
+#include <QImage>
+#include <QImageReader>
+#include <QLabel>
+#include <QMenuBar>
+#include <QMessageBox>
+#include <QPalette>
+#include <QScreen>
+#include <QScrollArea>
+#include <QScrollBar>
+#include <QStatusBar>
+#include <QVBoxLayout>
+
+ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) :
+    QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar)
+{
+    imageLabel->setBackgroundRole(QPalette::Base);
+    imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
+    imageLabel->setScaledContents(true);
+    imageLabel->minimumSizeHint();
+
+    scrollArea->setBackgroundRole(QPalette::Dark);
+    scrollArea->setWidget(imageLabel);
+    scrollArea->setVisible(false);
+
+    buttonBox = new QDialogButtonBox(QDialogButtonBox::Close);
+
+    connect(buttonBox, &QDialogButtonBox::accepted, this, &QDialog::accept);
+    connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
+
+    QVBoxLayout *mainLayout = new QVBoxLayout;
+    mainLayout->addWidget(menuBar);
+    mainLayout->addWidget(scrollArea);
+    mainLayout->addWidget(buttonBox);
+    setWindowTitle(QString("Image Viewer: ") + QFileInfo(fileName).completeBaseName());
+
+    createActions();
+
+    QImageReader reader(fileName);
+    reader.setAutoTransform(true);
+    const QImage newImage = reader.read();
+    if (newImage.isNull()) {
+        QMessageBox::warning(this, QGuiApplication::applicationDisplayName(),
+                             tr("Cannot load %1: %2").arg(fileName, reader.errorString()));
+        return;
+    }
+    image = newImage;
+    imageLabel->setPixmap(QPixmap::fromImage(image));
+    scaleFactor = 1.0;
+    resize(image.width() + 20, image.height() + 50);
+
+    scrollArea->setVisible(true);
+    fitToWindowAct->setEnabled(true);
+    updateActions();
+    if (!fitToWindowAct->isChecked()) imageLabel->adjustSize();
+    setLayout(mainLayout);
+}
+
+void ImageViewer::saveAs()
+{
+    QString fileName = QFileDialog::getSaveFileName(this, "Save Image File As", QString(),
+                                                    "Image Files (*.jpg *.png *.bmp *.ppm)");
+    saveFile(fileName);
+}
+
+void ImageViewer::copy() {}
+
+void ImageViewer::zoomIn()
+{
+    scaleImage(1.25);
+}
+
+void ImageViewer::zoomOut()
+{
+    scaleImage(0.8);
+}
+
+void ImageViewer::normalSize()
+{
+    imageLabel->adjustSize();
+    scaleFactor = 1.0;
+}
+
+void ImageViewer::fitToWindow()
+{
+    bool fitToWindow = fitToWindowAct->isChecked();
+    scrollArea->setWidgetResizable(fitToWindow);
+    if (!fitToWindow) normalSize();
+    updateActions();
+}
+
+void ImageViewer::saveFile(const QString &fileName)
+{
+    if (!fileName.isEmpty()) image.save(fileName);
+}
+
+void ImageViewer::createActions()
+{
+    QMenu *fileMenu = menuBar->addMenu(tr("&File"));
+
+    saveAsAct = fileMenu->addAction(tr("&Save As..."), this, &ImageViewer::saveAs);
+    saveAsAct->setEnabled(false);
+    fileMenu->addSeparator();
+    copyAct = fileMenu->addAction(tr("&Copy"), this, &ImageViewer::copy);
+    copyAct->setShortcut(QKeySequence::Copy);
+    copyAct->setEnabled(false);
+    fileMenu->addSeparator();
+    QAction *exitAct = fileMenu->addAction(tr("&Close"), this, &QWidget::close);
+    exitAct->setShortcut(tr("Ctrl+W"));
+
+    QMenu *viewMenu = menuBar->addMenu(tr("&View"));
+
+    zoomInAct = viewMenu->addAction(tr("Zoom &In (25%)"), this, &ImageViewer::zoomIn);
+    zoomInAct->setShortcut(QKeySequence::ZoomIn);
+    zoomInAct->setEnabled(false);
+
+    zoomOutAct = viewMenu->addAction(tr("Zoom &Out (25%)"), this, &ImageViewer::zoomOut);
+    zoomOutAct->setShortcut(QKeySequence::ZoomOut);
+    zoomOutAct->setEnabled(false);
+
+    normalSizeAct = viewMenu->addAction(tr("&Normal Size"), this, &ImageViewer::normalSize);
+    normalSizeAct->setShortcut(tr("Ctrl+S"));
+    normalSizeAct->setEnabled(false);
+
+    viewMenu->addSeparator();
+
+    fitToWindowAct = viewMenu->addAction(tr("&Fit to Window"), this, &ImageViewer::fitToWindow);
+    fitToWindowAct->setEnabled(false);
+    fitToWindowAct->setCheckable(true);
+    fitToWindowAct->setShortcut(tr("Ctrl+F"));
+}
+
+void ImageViewer::updateActions()
+{
+    saveAsAct->setEnabled(!image.isNull());
+    copyAct->setEnabled(!image.isNull());
+    zoomInAct->setEnabled(!fitToWindowAct->isChecked());
+    zoomOutAct->setEnabled(!fitToWindowAct->isChecked());
+    normalSizeAct->setEnabled(!fitToWindowAct->isChecked());
+}
+
+void ImageViewer::scaleImage(double factor)
+{
+    scaleFactor *= factor;
+    imageLabel->resize(scaleFactor * imageLabel->pixmap(Qt::ReturnByValue).size());
+
+    adjustScrollBar(scrollArea->horizontalScrollBar(), factor);
+    adjustScrollBar(scrollArea->verticalScrollBar(), factor);
+    zoomInAct->setEnabled(scaleFactor < 3.0);
+    zoomOutAct->setEnabled(scaleFactor > 0.333);
+}
+
+void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor)
+{
+    scrollBar->setValue(
+        int(factor * scrollBar->value() + ((factor - 1) * scrollBar->pageStep() / 2)));
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h
new file mode 100644
index 0000000000..56e0fda63b
--- /dev/null
+++ b/tools/lammps-gui/imageviewer.h
@@ -0,0 +1,64 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef IMAGEVIEWER_H
+#define IMAGEVIEWER_H
+
+#include <QDialog>
+#include <QImage>
+
+class QAction;
+class QMenuBar;
+class QDialogButtonBox;
+class QLabel;
+class QScrollArea;
+class QScrollBar;
+class QStatusBar;
+
+class ImageViewer : public QDialog {
+    Q_OBJECT
+
+public:
+    explicit ImageViewer(const QString &fileName, QWidget *parent = nullptr);
+
+private slots:
+    void saveAs();
+    void copy();
+    void zoomIn();
+    void zoomOut();
+    void normalSize();
+    void fitToWindow();
+
+private:
+    void createActions();
+    void updateActions();
+    void saveFile(const QString &fileName);
+    void scaleImage(double factor);
+    void adjustScrollBar(QScrollBar *scrollBar, double factor);
+
+private:
+    QImage image;
+    QMenuBar *menuBar;
+    QLabel *imageLabel;
+    QScrollArea *scrollArea;
+    QDialogButtonBox *buttonBox;
+    double scaleFactor = 1.0;
+
+    QAction *saveAsAct;
+    QAction *copyAct;
+    QAction *zoomInAct;
+    QAction *zoomOutAct;
+    QAction *normalSizeAct;
+    QAction *fitToWindowAct;
+};
+#endif
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index b454e215dc..88c4902d20 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -14,6 +14,7 @@
 #include "lammpsgui.h"
 
 #include "highlighter.h"
+#include "imageviewer.h"
 #include "lammpsrunner.h"
 #include "preferences.h"
 #include "stdcapture.h"
@@ -30,6 +31,9 @@
 #include <QStatusBar>
 #include <QTextStream>
 #include <QTimer>
+#include <QDesktopServices>
+#include <QUrl>
+
 #include <cstring>
 #include <string>
 
@@ -44,6 +48,12 @@
 #include <omp.h>
 #endif
 
+#if defined(_WIN32)
+#include <io.h>
+#else
+#include <unistd.h>
+#endif
+
 // duplicate string
 static char *mystrdup(const std::string &text)
 {
@@ -54,9 +64,9 @@ static char *mystrdup(const std::string &text)
 
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
-    status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
-    prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr),
-    is_running(false)
+    status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr),
+    progress(nullptr), prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr),
+    plugin_path(nullptr), is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -78,6 +88,17 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 #endif
 #endif
 
+    const char *tmpdir = getenv("TMPDIR");
+    if (!tmpdir) tmpdir = getenv("TMP");
+    if (!tmpdir) tmpdir = getenv("TEMPDIR");
+    if (!tmpdir) tmpdir = getenv("TEMP");
+#if _WIN32
+    if (!tmpdir) tmpdir = "C:\\Windows\\Temp";
+#else
+    if (!tmpdir) tmpdir = "/tmp";
+#endif
+    temp_dir = tmpdir;
+
     lammps_args.clear();
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
@@ -107,8 +128,10 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
     connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
     connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
+    connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::view_image);
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
+    connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
     connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
     connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
             &LammpsGui::modified);
@@ -158,6 +181,7 @@ LammpsGui::~LammpsGui()
     delete capturer;
     delete status;
     delete logwindow;
+    delete imagewindow;
 }
 
 void LammpsGui::new_document()
@@ -469,6 +493,55 @@ void LammpsGui::run_buffer()
     logupdater->start(1000);
 }
 
+void LammpsGui::view_image()
+{
+    // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
+    if (!is_running) {
+        start_lammps();
+        int box = 0;
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        box = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, "box_exists");
+#else
+        box = lammps_extract_setting(lammps_handle, "box_exist");
+#endif
+        if (!box) {
+            QMessageBox::warning(this, "ImageViewer Error",
+                                 "Cannot create snapshot image without a system box");
+            return;
+        }
+
+        std::string dumpcmd = "write_dump all image '";
+        QString dumpfile    = temp_dir;
+#if defined(_WIN32)
+        dumpfile += '\\';
+#else
+        dumpfile += '/';
+#endif
+        dumpfile += current_file + ".ppm";
+
+        dumpcmd += dumpfile.toStdString() + "' type type size 800 600";
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, dumpcmd.c_str());
+#else
+        lammps_command(lammps_handle, dumpcmd.c_str());
+#endif
+        imagewindow = new ImageViewer(dumpfile);
+#if 0
+#if defined(_WIN32)
+        _unlink(dumpfile.toLocal8Bit());
+#else
+        unlink(dumpfile.toLocal8Bit());
+#endif
+#endif
+    } else {
+        QMessageBox::warning(this, "ImageViewer Error",
+                             "Cannot create snapshot image while LAMMPS is running");
+        return;
+    }
+    imagewindow->show();
+}
+
 void LammpsGui::clear()
 {
     if (lammps_handle) {
@@ -500,9 +573,9 @@ void LammpsGui::about()
         start_lammps();
         capturer->BeginCapture();
 #if defined(LAMMPS_GUI_USE_PLUGIN)
-        ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, "info config");
+        ((liblammpsplugin_t *)plugin_handle)->commands(lammps_handle, "info config");
 #else
-        lammps_commands_string(lammps_handle, "info config");
+        lammps_command(lammps_handle, "info config");
 #endif
         capturer->EndCapture();
         info       = capturer->GetCapture();
@@ -515,7 +588,7 @@ void LammpsGui::about()
     msg.setWindowTitle("About LAMMPS-GUI");
     msg.setText(version.c_str());
     msg.setInformativeText(info.c_str());
-    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64,64));
+    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64));
     msg.setStandardButtons(QMessageBox::Ok);
     QFont font;
     font.setFixedPitch(true);
@@ -532,6 +605,11 @@ void LammpsGui::help()
     QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
 }
 
+void LammpsGui::manual()
+{
+    QDesktopServices::openUrl(QUrl("https://docs.lammps.org/"));
+}
+
 void LammpsGui::preferences()
 {
     QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 7db1ff2825..d683b677c5 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -34,6 +34,7 @@ class QTimer;
 class Highlighter;
 class StdCapture;
 class Preferences;
+class ImageViewer;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -64,8 +65,10 @@ private slots:
     void clear();
     void run_buffer();
     void stop_run();
+    void view_image();
     void about();
     void help();
+    void manual();
     void logupdate();
     void modified();
     void preferences();
@@ -76,12 +79,14 @@ private:
     StdCapture *capturer;
     QLabel *status;
     QPlainTextEdit *logwindow;
+    ImageViewer *imagewindow;
     QTimer *logupdater;
     QProgressBar *progress;
     Preferences *prefdialog;
 
     QString current_file;
     QString current_dir;
+    QString temp_dir;
     void *lammps_handle;
     void *plugin_handle;
     const char *plugin_path;
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index b0f9d38261..9fbdf38446 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -67,6 +67,8 @@
     </property>
     <addaction name="actionRun_Buffer"/>
     <addaction name="actionStop_LAMMPS"/>
+    <addaction name="separator"/>
+    <addaction name="actionImage"/>
    </widget>
    <widget class="QMenu" name="menuAbout">
     <property name="title">
@@ -74,6 +76,7 @@
     </property>
     <addaction name="actionAbout_LAMMPS_GUI"/>
     <addaction name="action_Help"/>
+    <addaction name="actionLAMMPS_Manual"/>
    </widget>
    <addaction name="menuFile"/>
    <addaction name="menuEdit"/>
@@ -276,6 +279,20 @@
     <string>Ctrl+/</string>
    </property>
   </action>
+  <action name="actionImage">
+   <property name="icon">
+    <iconset theme="emblem-photos"/>
+   </property>
+   <property name="text">
+    <string>&amp;View Snapshot</string>
+   </property>
+   <property name="toolTip">
+    <string>View Snapshot of current LAMMPS state</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+I</string>
+   </property>
+  </action>
   <action name="actionAbout_LAMMPS_GUI">
    <property name="icon">
     <iconset theme="help-about">
@@ -306,7 +323,15 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>Edit Preferences...</string>
+    <string>Edit &amp;Preferences...</string>
+   </property>
+  </action>
+  <action name="actionLAMMPS_Manual">
+   <property name="icon">
+    <iconset theme="help-browser"/>
+   </property>
+   <property name="text">
+    <string>LAMMPS &amp;Manual</string>
    </property>
   </action>
  </widget>
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 58be0f55fb..d29fcd6d1b 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -13,13 +13,7 @@
 
 #include "preferences.h"
 
-#include <QTabWidget>
 #include <QDialogButtonBox>
+#include <QTabWidget>
 
-Preferences::Preferences(QWidget *parent) : QDialog(parent)
-{
-
-}
-
-
-
+Preferences::Preferences(QWidget *parent) : QDialog(parent) {}
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
index 0cd8f374c0..cc15d62ded 100644
--- a/tools/lammps-gui/preferences.h
+++ b/tools/lammps-gui/preferences.h
@@ -19,8 +19,7 @@
 class QTabWidget;
 class QDialogButtonBox;
 
-class Preferences : public QDialog
-{
+class Preferences : public QDialog {
     Q_OBJECT
 
 public:
diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp
index 952c01e0d4..428277cc10 100644
--- a/tools/lammps-gui/stdcapture.cpp
+++ b/tools/lammps-gui/stdcapture.cpp
@@ -46,7 +46,7 @@ StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false)
     if (_pipe(m_pipe, 65536, O_BINARY) == -1) return;
 #else
     if (pipe(m_pipe) == -1) return;
-    fcntl(m_pipe[READ], F_SETFL, fcntl(m_pipe[READ], F_GETFL)|O_NONBLOCK);
+    fcntl(m_pipe[READ], F_SETFL, fcntl(m_pipe[READ], F_GETFL) | O_NONBLOCK);
 #endif
     m_oldStdOut = dup(fileno(stdout));
     if (m_oldStdOut == -1) return;

From e899a07b4c191f39767d6b6656b5d8455e57d3c3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 20:39:15 -0400
Subject: [PATCH 196/247] Show current working directory and share space with
 progress bar. Show/hide the other.

---
 tools/lammps-gui/TODO.md       |  1 -
 tools/lammps-gui/lammpsgui.cpp | 43 ++++++++++++++++++++++++----------
 tools/lammps-gui/lammpsgui.h   |  1 +
 3 files changed, 32 insertions(+), 13 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 8412b11d6d..ea6321c136 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -3,7 +3,6 @@ LAMMPS-GUI TODO list:
 # Short term goals
 
 - add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
-- display current working directory
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "syntax check" with enabled "-skiprun" flag
 - add settings dialog where certain properties can be set through customizing the LAMMPS command line
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 88c4902d20..8a4339671d 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -20,6 +20,7 @@
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
+#include <QDesktopServices>
 #include <QFileDialog>
 #include <QFileInfo>
 #include <QFont>
@@ -31,7 +32,6 @@
 #include <QStatusBar>
 #include <QTextStream>
 #include <QTimer>
-#include <QDesktopServices>
 #include <QUrl>
 
 #include <cstring>
@@ -65,8 +65,8 @@ static char *mystrdup(const std::string &text)
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr),
-    progress(nullptr), prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr),
-    plugin_path(nullptr), is_running(false)
+    dirstatus(nullptr), progress(nullptr), prefdialog(nullptr), lammps_handle(nullptr),
+    plugin_handle(nullptr), plugin_path(nullptr), is_running(false)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -74,6 +74,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     prefdialog  = new Preferences(this);
     capturer    = new StdCapture;
     current_file.clear();
+    current_dir = QDir(".").absolutePath();
     recent_files.clear();
 
 #if defined(_OPENMP)
@@ -142,6 +143,19 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     ui->actionPaste->setEnabled(false);
 #endif
 
+    status = new QLabel("Ready.");
+    status->setFixedWidth(250);
+    ui->statusbar->addWidget(status);
+    dirstatus = new QLabel(QString(" Directory: ") + current_dir);
+    dirstatus->setMinimumWidth(500);
+    ui->statusbar->addWidget(dirstatus);
+    progress = new QProgressBar();
+    progress->setRange(0, 1000);
+    progress->setMinimumWidth(500);
+    progress->hide();
+    dirstatus->show();
+    ui->statusbar->addWidget(progress);
+
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     liblammpsplugin_t *lammps = nullptr;
     for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib",
@@ -161,17 +175,12 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     if (do_exit) exit(1);
 #endif
 
-    if (filename)
+    if (filename) {
         open_file(filename);
-    else
+    } else {
         setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
-    status = new QLabel("Ready.");
-    status->setFixedWidth(300);
-    ui->statusbar->addWidget(status);
-    progress = new QProgressBar();
-    progress->setRange(0, 1000);
-    progress->setFixedWidth(500);
-    ui->statusbar->addWidget(progress);
+    }
+
 }
 
 LammpsGui::~LammpsGui()
@@ -182,6 +191,7 @@ LammpsGui::~LammpsGui()
     delete status;
     delete logwindow;
     delete imagewindow;
+    delete dirstatus;
 }
 
 void LammpsGui::new_document()
@@ -249,6 +259,7 @@ void LammpsGui::open_file(const QString &fileName)
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
     ui->textEdit->document()->setModified(false);
     file.close();
+    dirstatus->setText(QString(" Directory: ") + current_dir);
 }
 
 void LammpsGui::write_file(const QString &fileName)
@@ -256,6 +267,8 @@ void LammpsGui::write_file(const QString &fileName)
     QFile file(fileName);
     QFileInfo path(file);
     current_file = path.fileName();
+    current_dir  = path.absolutePath();
+
     if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
         QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
         return;
@@ -265,6 +278,7 @@ void LammpsGui::write_file(const QString &fileName)
     QString text = ui->textEdit->toPlainText();
     out << text;
     file.close();
+    dirstatus->setText(QString(" Directory: ") + current_dir);
     ui->textEdit->document()->setModified(false);
 }
 
@@ -446,10 +460,15 @@ void LammpsGui::run_done()
                               QString("Error running LAMMPS:\n\n") + errorbuf);
     }
     is_running = false;
+    progress->hide();
+    dirstatus->show();
 }
 
 void LammpsGui::run_buffer()
 {
+    progress->setValue(0);
+    dirstatus->hide();
+    progress->show();
     status->setText("Running LAMMPS. Please wait...");
     status->repaint();
     start_lammps();
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index d683b677c5..b33b410aaf 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -81,6 +81,7 @@ private:
     QPlainTextEdit *logwindow;
     ImageViewer *imagewindow;
     QTimer *logupdater;
+    QLabel *dirstatus;
     QProgressBar *progress;
     Preferences *prefdialog;
 

From 6d58910c5cf14a0e875a86e4595df9e8a3fc2d64 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Jul 2023 20:56:45 -0400
Subject: [PATCH 197/247] Add new VS configuration for compiling LAMMPS GUI

---
 cmake/CMakeSettings.json | 53 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 53 insertions(+)

diff --git a/cmake/CMakeSettings.json b/cmake/CMakeSettings.json
index 205b443bf1..c880962535 100644
--- a/cmake/CMakeSettings.json
+++ b/cmake/CMakeSettings.json
@@ -63,6 +63,11 @@
           "name": "ENABLE_TESTING",
           "value": "True",
           "type": "BOOL"
+        },
+        {
+          "name": "BUILD_LAMMPS_GUI",
+          "value": "False",
+          "type": "BOOL"
         }
       ]
     },
@@ -303,6 +308,54 @@
           "type": "STRING"
         }
       ]
+    },
+    {
+      "name": "x64-GUI-MSVC",
+      "generator": "Ninja",
+      "configurationType": "Release",
+      "buildRoot": "${workspaceRoot}\\build\\${name}",
+      "installRoot": "${workspaceRoot}\\install\\${name}",
+      "cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -D QT_DIR=C:\\Qt\\5.15.2\\msvc2019_64\\lib\\cmake\\Qt5  -D Qt5_DIR=C:\\Qt\\5.15.2\\msvc2019_64\\lib\\cmake\\Qt5",
+      "buildCommandArgs": "",
+      "ctestCommandArgs": "-V",
+      "inheritEnvironments": [ "msvc_x64_x64" ],
+      "variables": [
+        {
+          "name": "BUILD_SHARED_LIBS",
+          "value": "True",
+          "type": "BOOL"
+        },
+        {
+          "name": "BUILD_TOOLS",
+          "value": "True",
+          "type": "BOOL"
+        },
+        {
+          "name": "LAMMPS_EXCEPTIONS",
+          "value": "True",
+          "type": "BOOL"
+        },
+        {
+          "name": "ENABLE_TESTING",
+          "value": "False",
+          "type": "BOOL"
+        },
+        {
+          "name": "BUILD_MPI",
+          "value": "False",
+          "type": "BOOL"
+        },
+        {
+          "name": "WITH_PNG",
+          "value": "False",
+          "type": "BOOL"
+        },
+        {
+          "name": "BUILD_LAMMPS_GUI",
+          "value": "True",
+          "type": "BOOL"
+        }
+      ]
     }
   ]
 }
\ No newline at end of file

From 72ea2673ddf6758d7970777ab4876861ff4b4cf8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 00:07:32 -0400
Subject: [PATCH 198/247] update LAMMPS manual and README file

---
 doc/src/Tools.rst                           | 123 ++++++++++++++++++++
 doc/utils/sphinx-config/false_positives.txt |   2 +
 tools/lammps-gui/README.md                  | 110 +++++++++++++----
 3 files changed, 213 insertions(+), 22 deletions(-)

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index bccb9abe73..a8ff70c12d 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -93,6 +93,7 @@ Miscellaneous tools
    * :ref:`i-pi <ipi>`
    * :ref:`kate <kate>`
    * :ref:`LAMMPS shell <lammps_shell>`
+   * :ref:`LAMMPS GUI <lammps_gui>`
    * :ref:`LAMMPS magic patterns for file(1) <magic>`
    * :ref:`Offline build tool <offline>`
    * :ref:`singularity/apptainer <singularity_tool>`
@@ -634,6 +635,128 @@ you first need to use the :doc:`clear` command.
 
 ----------
 
+.. _lammps_gui:
+
+LAMMPS GUI
+----------
+
+.. versionadded:: TBD
+
+Overview
+^^^^^^^^
+
+LAMMPS GUI is essentially a small graphical text editor that is linked
+to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
+LAMMPS using the contents of the editor's text buffer as input.  This is similar to what people usually
+would do using a text editor to edit the input and then a command line
+terminal window to run the input commands.  The main benefit is that
+this integrates very well with graphical desktop environments and that
+it is easier to use for beginners in running computations and thus very
+suitable for tutorials on LAMMPS.  A small difference is that for the
+LAMMPS GUI it is not require to commit its buffer to a file first.
+
+Features
+^^^^^^^^
+
+The main window of the LAMMPS GUI is a generic text editor window with
+line numbers and syntax highlighting set up for LAMMPS input files.  It
+can be used to edit any kind of text file.  The output of a run is
+captured and displayed in a separate dialog window and not sent to the
+console.  The log window is regularly updated during the run and a
+progress bar for the run command shown in the main window.  Starting a
+new run will open another log windows. The state of LAMMPS will be reset
+between two runs.  After the simulation is finished, an image of the
+simulated system can be created and shown in an image viewer window.
+Ongoing runs can be stopped at the next iteration via triggering a
+timeout.
+
+When opening a file, the editor will determine the directory where the
+file resides and switch its current working directory to that folder.
+Many LAMMPS inputs contain commands that read other files, typically
+from the folder with the input file.  The GUI will always show the
+current working directory.  The editor window can also receive (entire)
+files via drag-n-drop from a file manager GUI or a desktop environment.
+When exiting the GUI with a modified buffer, a dialog asking to either
+cancel, ignore the modifications, or save the file with show up. Same
+when attempting to load a new file into a modified buffer.
+
+Almost all functionality is accessible from the menu or via hotkeys.
+Which those hotkeys are, is shown next to the entries in the menu.  Log
+and image viewer windows can be closed with CTRL-W (or Command-W on
+macOS).  The "About LAMMPS" dialog will show the LAMMPS version and the
+features included into the LAMMPS library linked to the LAMMPS GUI.
+
+Due to its nature as a graphical application, it is not possible to use
+the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading is
+available.
+
+Prerequisites and portability
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+LAMMPS GUI is programmed in C++ based on the C++11 standard and using
+the `Qt GUI framework <https://www.qt.io/product/framework>`_, currently
+using Qt version 5.15LTS for better compatibility with older compilers
+and operating systems. It has been successfully compiled and tested on:
+
+- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16
+- Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64
+- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36
+
+Compilation
+^^^^^^^^^^^
+
+The source for the LAMMPS GUI is included with the LAMMPS source code
+distribution in the folder `tools/lammps-gui` and thus it can be can be
+built as part of a regular LAMMPS compilation.
+:doc:`Using CMake <Howto_cmake>` is required.
+To enable its compilation the CMake variable ``-D BUILD_LAMMPS_GUI=on``
+must be set when creating the CMake configuration.  All other settings
+(compiler, flags, compile type) for LAMMPS GUI are then inherited from
+the regular LAMMPS build.  If the Qt library is packaged for Linux
+distributions, then its location is typically auto-detected since the
+required CMake configuration files are stored in a location where CMake
+can find them without additional help.  Otherwise, the location of the
+Qt library installation must be indicated by setting
+``-D Qt5_DIR=/path/to/qt5/lib/cmake/Qt5``, which is a path to a folder inside
+the Qt installation that contains the file ``Qt5Config.cmake``.
+
+It is also possible to build the LAMMPS GUI as a standalone executable
+(e.g. when LAMMPS has been compiled with traditional make), then the
+CMake configuration needs to be told where to find the LAMMPS headers
+and the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`.
+CMake will try to guess a build folder with the LAMMPS library from that
+path, but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`.
+
+Rather than linking to the LAMMPS library during compilation, it is also
+possible to compile the GUI with a plugin loader library that will load
+the LAMMPS library dynamically at runtime during the start of the GUI
+from a shared library; e.g. `liblammps.so` or `liblammps.dylib` or
+`liblammps.dll` (depending on the operating system).  This has the
+advantage that the LAMMPS library can be updated LAMMPS without having
+to recompile the GUI.  The ABI of the LAMMPS C-library interface is very
+stable and generally backward compatible.  This feature is enabled by
+setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then
+``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this
+would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution.
+
+Platform notes
+^^^^^^^^^^^^^^
+
+macOS
+"""""
+
+When building on macOS, the build procedure will try to manufacture a
+drag-n-drop installer, LAMMPS-macOS-multiarch.dmg.  To build multi-arch
+executables that will run on both, arm64 and x86_64 architectures
+natively, it is necessary to set the CMake variable
+``-D CMAKE_OSX_ARCHITECTURES=arm64;x86_64``.  To achieve wide compatibility
+with different macOS versions, you can also set
+``-D CMAKE_OSX_DEPLOYMENT_TARGET=11.0`` which will set compatibility to macOS
+11 (Big Sur) and later, even if you are compiling on a more recent macOS
+version.
+
+----------
+
 .. _arc:
 
 lmp2arc tool
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a68cd2714f..cc7b986ddf 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3488,6 +3488,7 @@ supercell
 superset
 supersphere
 Supinski
+Sur
 Surblys
 surfactant
 surfactants
@@ -3833,6 +3834,7 @@ vectorized
 Vegt
 vel
 Velázquez
+Ventura
 venv
 Verlag
 verlet
diff --git a/tools/lammps-gui/README.md b/tools/lammps-gui/README.md
index d2481f8e69..2af9ee6faa 100644
--- a/tools/lammps-gui/README.md
+++ b/tools/lammps-gui/README.md
@@ -2,37 +2,103 @@ LAMMPS GUI
 
 # Overview
 
-This is essentially a small graphical text editor that is linked to the LAMMPS
-library and thus can run LAMMPS using the contents of the text buffer as input.
-The output of the run is captured and displayed in a separate window dialog.
+LAMMPS GUI is essentially a small graphical text editor that is linked
+to the LAMMPS library and thus can run LAMMPS using the contents of the
+text buffer as input. This is similar to what people usually would do
+using a text editor to edit the input and then a command line terminal
+window to run the input commands.  The main benefit is that this
+integrates very well with graphical desktop environments and that it is
+easier to use for beginners in running computations and thus very
+suitable for tutorials on LAMMPS.
+
+# Features
+
+The main window of the LAMMPS GUI is a text editor window with syntax
+highlighting set up for LAMMPS input files.  It can be used to edit any
+kind of text file, but then trying to run those files will cause errors.
+The output of a run is captured and displayed in a separate window
+dialog.  The log window is updated during the run and a progress bar for
+each run command shown in the main window.  Starting a new run will open
+another log windows.  After the simulation is finished, an image of the
+simulated system can be created and shown in another window.  Ongoing
+runs can be stopped at the next iteration via triggering a timeout.
+
+When opening a file, the editor will determine the directory where the
+file resides and switch its current working directory to that folder.
+Many LAMMPS inputs contain commands that read other files, typically
+from the folder with the input file.  The GUI will show the current
+working directory.  The editor window can also receive (entire) files
+via drag-n-drop from a file manager GUI or a desktop environment.
+
+Almost all commands are accessible via hotkeys. Which those hotkeys are,
+is shown next to the entries in the menu.  Log and image viewer windows
+can be closed with CTRL-W (or Command-W on macOS).  The "About LAMMPS"
+dialog will show the LAMMPS version and the features included into the
+LAMMPS library linked to the LAMMPS GUI.
+
+Due to its nature as a graphical application, it is not possible to use
+the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading is
+available.
 
 # Prerequisites and portability
 
-The GUI is programmed with the Qt cross-platform GUI toolkit, currently using
-version 5.15LTS. It has been compiled and tested on:
-- Fedora Linux 38 x86\_64
-- Apple macOS 12 (Monterey) x86\_64
-- Windows 10 x86_64 (via MinGW Linux to Windows cross-compiler)
+LAMMPS GUI is programmed using the Qt cross-platform GUI toolkit,
+currently using Qt version 5.15LTS for better compatibility with older
+compilers. It has been successfully compiled and tested on:
 
-To compile you need to have LAMMPS compiled (so it can be linked to the LAMMPS
-C-library interface) and Qt 5.15LTS installed.
+- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16
+- Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64
+- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36
 
 # Compilation
 
-The source is bundled with the LAMMPS source code distribution and thus can be
-built as part of the regular LAMMPS build by setting `-D BUILD_LAMMPS_GUI=on`.
-All other settings are then inherited from the regular LAMMPS build.
+The source for the LAMMPS GUI is included with the LAMMPS source code
+distribution in the folder `tools/lammps-gui` and thus it can be can be
+built as part of a regular LAMMPS compilation.  Using CMake is required.
+To enable its compilation the CMake variable `-D BUILD_LAMMPS_GUI=on`
+must be set when creating the CMake configuration.  All other settings
+(compiler, flags, compile type) for LAMMPS GUI are then inherited from
+the regular LAMMPS build.  If the Qt library is packaged for Linux
+distributions, then its location is typically auto-detected since the
+required CMake configuration files are stored in a location where CMake
+can find them without additional help.  Otherwise, the location of the
+Qt library installation must be indicated by setting `-D
+Qt5_DIR=/path/to/qt5/lib/cmake/Qt5`, which is a path to a folder inside
+the Qt installation that contains the file `Qt5Config.cmake`.
 
-It is also possible to build the GUI as a standalone compilation, then the
-CMake configuration needs to be told where to find the LAMMPS headers and
-the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`. CMake
-will try to guess a build folder with the LAMMPS library from that path,
-but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`.
+It is also possible to build the LAMMPS GUI as a standalone executable
+(e.g. when LAMMPS has been compiled with traditional make), then the
+CMake configuration needs to be told where to find the LAMMPS headers
+and the LAMMPS library, via `-D LAMMPS_SOURCE_DIR=/path/to/lammps/src`.
+CMake will try to guess a build folder with the LAMMPS library from that
+path, but it can also be set with `-D LAMMPS_LIB_DIR=/path/to/lammps/lib`.
 
-It is also possible to compile the GUI without embedding the LAMMPS library
-directly, but to dynamically load it later as a shared library. This has
-the advantage that you can update LAMMPS without having to recompile the GUI.
-This is triggered by setting `-D LAMMPS_GUI_USE_PLUGIN=on` and then
+Rather than linking to the LAMMPS library during compilation, it is also
+possible to compile the GUI with a plugin loader library that will load
+the LAMMPS library at runtime during startup of the GUI from a shared
+library; e.g. `liblammps.so` or `liblammps.dylib` or `liblammps.dll`
+depending on the operating system.  This has the advantage that the
+LAMMPS library can be updated LAMMPS without having to recompile the
+GUI.  The ABI of the LAMMPS C-library interface is very stable and
+generally backward compatible.  This feature is enabled by setting
+`-D LAMMPS_GUI_USE_PLUGIN=on` and then
 `-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader`. Typically, this
 would be the `examples/COUPLE/plugin` folder of the LAMMPS distribution.
 
+# Platform notes
+
+## macOS
+
+When building on macOS, the build procedure will try to manufacture a
+drag-n-drop installer, LAMMPS-macOS-multiarch.dmg.  To build multi-arch
+executables that will run on both, arm64 and x86_64 architectures
+natively, it is necessary to set the CMake variable
+`-D CMAKE_OSX_ARCHITECTURES=arm64;x86_64`.  To achieve wide compatibility
+with different macOS versions, you can also set
+`-D CMAKE_OSX_DEPLOYMENT_TARGET=11.0` which will set compatibility to macOS
+11 (Big Sur) and later, even if you are compiling on a more recent macOS
+version.
+
+--------
+
+updated by Axel Kohlmeyer, 08/1023

From 75254bf305ba0ddf56dfcdd9b28a5188e927f38e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 01:00:36 -0400
Subject: [PATCH 199/247] simplify. only look for Qt5 at the moment.

---
 tools/lammps-gui/CMakeLists.txt | 37 ++++++---------------------------
 1 file changed, 6 insertions(+), 31 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index a736b8405f..f77d10ae2d 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.10)
 
-project(lammps-gui VERSION 0.9 LANGUAGES CXX)
+project(lammps-gui VERSION 0.9.1 LANGUAGES CXX)
 
 set(CMAKE_INCLUDE_CURRENT_DIR ON)
 
@@ -52,8 +52,7 @@ else()
 endif()
   
 set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
-find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
-find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
+find_package(Qt5 REQUIRED COMPONENTS Widgets)
 
 if(LAMMPS_GUI_USE_PLUGIN)
   enable_language(C)
@@ -87,30 +86,10 @@ if(APPLE)
   set(MACOSX_BACKGROUND_FILE ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png)
 endif()
 
-if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
-    qt_add_executable(lammps-gui
-        MANUAL_FINALIZATION
-        ${MACOS_ICON_FILE}
-        ${PROJECT_SOURCES}
-    )
-# Define target properties for Android with Qt 6 as:
-#    set_property(TARGET lammps-gui APPEND PROPERTY QT_ANDROID_PACKAGE_SOURCE_DIR
-#                 ${CMAKE_CURRENT_SOURCE_DIR}/android)
-# For more information, see https://doc.qt.io/qt-6/qt-add-executable.html#target-creation
-else()
-    if(ANDROID)
-        add_library(lammps-gui SHARED
-            ${PROJECT_SOURCES}
-        )
-# Define properties for Android with Qt 5 after find_package() calls as:
-#    set(ANDROID_PACKAGE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/android")
-    else()
-        add_executable(lammps-gui
-            ${MACOSX_ICON_FILE}
-            ${PROJECT_SOURCES}
-        )
-    endif()
-endif()
+add_executable(lammps-gui
+  ${MACOSX_ICON_FILE}
+  ${PROJECT_SOURCES}
+)
 
 if(LAMMPS_GUI_USE_PLUGIN)
   target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_USE_PLUGIN)
@@ -169,7 +148,3 @@ if(APPLE)
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
 endif()
-
-if(QT_VERSION_MAJOR EQUAL 6)
-    qt_finalize_executable(lammps-gui)
-endif()

From cadc45d41d53d6ecb660494f65b7f691938bb272 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 01:01:00 -0400
Subject: [PATCH 200/247] implement quick help dialog

---
 tools/lammps-gui/TODO.md       |  3 +--
 tools/lammps-gui/lammpsgui.cpp | 38 +++++++++++++++++++++++++++++++---
 tools/lammps-gui/lammpsgui.ui  |  4 ++--
 3 files changed, 38 insertions(+), 7 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index ea6321c136..3b1087db26 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,10 +2,9 @@ LAMMPS-GUI TODO list:
 
 # Short term goals
 
-- add "Help" entry to menu bar. Should open a popup window with a one page description of how to use it. Use HTML or Markdown text.
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "syntax check" with enabled "-skiprun" flag
-- add settings dialog where certain properties can be set through customizing the LAMMPS command line
+- add multi-tab settings dialog where certain properties can be set through customizing the LAMMPS command line
    + enable/disable OpenMP (via suffix), OPT package, select number of OpenMP threads
    + toggle whether captured screen output should include input file echo
    + select Font
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 8a4339671d..91d82f0efe 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -180,7 +180,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     } else {
         setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
     }
-
 }
 
 LammpsGui::~LammpsGui()
@@ -620,8 +619,41 @@ void LammpsGui::about()
 
 void LammpsGui::help()
 {
-    QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
-    QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
+    QMessageBox::information(
+        this, "LAMMPS-GUI Quick Help",
+        "<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</i></div><br><br>"
+        "<b>Overview</b>"
+        "<div align=\"justify\">LAMMPS GUI is a graphical text editor that is "
+        "linked to the LAMMPS library and thus can run LAMMPS directly using "
+        "the contents of the text buffer as input through the LAMMPS C-library "
+        "interface. This makes it convenient to use for beginners and during "
+        "tutorials</div><br><br>"
+        "<b>Features</b>"
+        "<div align=\"justify\">The main window of the LAMMPS GUI is a text "
+        "editor window with syntax highlighting. The output of a LAMMPS run is "
+        "captured and displayed in a log window. The log window is updated "
+        "regularly during the run, as is a progress bar in the main window. "
+        "After the simulation is finished, an image of the simulated system "
+        "can be created and shown (and saved) in image viewer window.  Ongoing "
+        "runs can be stopped at the next run iteration.</div><br>"
+        "<div align=\"justify\">When opening a file, the editor will determine "
+        "the directory where the input file resides and switch its current "
+        "working directory to that same folder. Many LAMMPS inputs contain "
+        "commands that read other files, typically from the folder as the "
+        "input file. The GUI will show its current working directory. "
+        "In addition to using the menu, the editor window also receive files "
+        "as the first command line argument or via drag-n-drop from a "
+        "graphical file manager GUI or a desktop environment.</div><br>"
+        "<div align=\"justify\">Almost all commands are accessible via hotkeys. "
+        "Which those hotkeys are, is shown next to the entries in the menus. "
+        "Log and image viewer windows can be closed with CTRL-W (or Command-W "
+        "on macOS).</div><br>"
+        "<div align=\"justify\">The 'About LAMMPS' dialog will show the "
+        "LAMMPS version and the features included into the LAMMPS library "
+        "linked to the LAMMPS GUI.<br><br>"
+        "Due to its nature as a graphical application, it is <b>not</b> "
+        "possible to use the LAMMPS GUI in parallel with MPI, but OpenMP "
+        "multi-threading is available.</div>");
 }
 
 void LammpsGui::manual()
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 9fbdf38446..a307fe2525 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -311,10 +311,10 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>&amp;Help</string>
+    <string>Quick &amp;Help</string>
    </property>
    <property name="toolTip">
-    <string>Short Help</string>
+    <string>Quick Help</string>
    </property>
   </action>
   <action name="actionEdit_Preferences">

From 68454b3f732323a127a8f2ab57366f5b5d3ac00d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 02:12:32 -0400
Subject: [PATCH 201/247] small help window tweak

---
 tools/lammps-gui/lammpsgui.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 91d82f0efe..48ca018851 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -621,14 +621,14 @@ void LammpsGui::help()
 {
     QMessageBox::information(
         this, "LAMMPS-GUI Quick Help",
-        "<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</i></div><br><br>"
-        "<b>Overview</b>"
+        "<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</div><br><br>"
+        "Overview"
         "<div align=\"justify\">LAMMPS GUI is a graphical text editor that is "
         "linked to the LAMMPS library and thus can run LAMMPS directly using "
         "the contents of the text buffer as input through the LAMMPS C-library "
         "interface. This makes it convenient to use for beginners and during "
         "tutorials</div><br><br>"
-        "<b>Features</b>"
+        "Features"
         "<div align=\"justify\">The main window of the LAMMPS GUI is a text "
         "editor window with syntax highlighting. The output of a LAMMPS run is "
         "captured and displayed in a log window. The log window is updated "

From 0a0184221cbda4e83e513dfbb7d7f6e5144b1bb3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 05:09:08 -0400
Subject: [PATCH 202/247] custom message box is more readable and wider

---
 tools/lammps-gui/lammpsgui.cpp | 73 ++++++++++++++++++----------------
 1 file changed, 38 insertions(+), 35 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 48ca018851..07695b2e0e 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -619,41 +619,44 @@ void LammpsGui::about()
 
 void LammpsGui::help()
 {
-    QMessageBox::information(
-        this, "LAMMPS-GUI Quick Help",
-        "<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</div><br><br>"
-        "Overview"
-        "<div align=\"justify\">LAMMPS GUI is a graphical text editor that is "
-        "linked to the LAMMPS library and thus can run LAMMPS directly using "
-        "the contents of the text buffer as input through the LAMMPS C-library "
-        "interface. This makes it convenient to use for beginners and during "
-        "tutorials</div><br><br>"
-        "Features"
-        "<div align=\"justify\">The main window of the LAMMPS GUI is a text "
-        "editor window with syntax highlighting. The output of a LAMMPS run is "
-        "captured and displayed in a log window. The log window is updated "
-        "regularly during the run, as is a progress bar in the main window. "
-        "After the simulation is finished, an image of the simulated system "
-        "can be created and shown (and saved) in image viewer window.  Ongoing "
-        "runs can be stopped at the next run iteration.</div><br>"
-        "<div align=\"justify\">When opening a file, the editor will determine "
-        "the directory where the input file resides and switch its current "
-        "working directory to that same folder. Many LAMMPS inputs contain "
-        "commands that read other files, typically from the folder as the "
-        "input file. The GUI will show its current working directory. "
-        "In addition to using the menu, the editor window also receive files "
-        "as the first command line argument or via drag-n-drop from a "
-        "graphical file manager GUI or a desktop environment.</div><br>"
-        "<div align=\"justify\">Almost all commands are accessible via hotkeys. "
-        "Which those hotkeys are, is shown next to the entries in the menus. "
-        "Log and image viewer windows can be closed with CTRL-W (or Command-W "
-        "on macOS).</div><br>"
-        "<div align=\"justify\">The 'About LAMMPS' dialog will show the "
-        "LAMMPS version and the features included into the LAMMPS library "
-        "linked to the LAMMPS GUI.<br><br>"
-        "Due to its nature as a graphical application, it is <b>not</b> "
-        "possible to use the LAMMPS GUI in parallel with MPI, but OpenMP "
-        "multi-threading is available.</div>");
+    QMessageBox msg;
+    msg.setWindowTitle("LAMMPS-GUI Quick Help");
+    msg.setText("<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</div>");
+    msg.setInformativeText("<b>Overview</b>"
+                           "<div align=\"justify\">LAMMPS GUI is a graphical text editor that is "
+                           "linked to the LAMMPS library and thus can run LAMMPS directly using "
+                           "the contents of the text buffer as input through the LAMMPS C-library "
+                           "interface. This makes it convenient to use for beginners and during "
+                           "tutorials</div><br><br>"
+                           "<b>Features</b>"
+                           "<div align=\"justify\">The main window of the LAMMPS GUI is a text "
+                           "editor window with syntax highlighting. The output of a LAMMPS run is "
+                           "captured and displayed in a log window. The log window is updated "
+                           "regularly during the run, as is a progress bar in the main window. "
+                           "After the simulation is finished, an image of the simulated system "
+                           "can be created and shown (and saved) in image viewer window.  Ongoing "
+                           "runs can be stopped at the next run iteration.</div><br>"
+                           "<div align=\"justify\">When opening a file, the editor will determine "
+                           "the directory where the input file resides and switch its current "
+                           "working directory to that same folder. Many LAMMPS inputs contain "
+                           "commands that read other files, typically from the folder as the "
+                           "input file. The GUI will show its current working directory. "
+                           "In addition to using the menu, the editor window also receive files "
+                           "as the first command line argument or via drag-n-drop from a "
+                           "graphical file manager GUI or a desktop environment.</div><br>"
+                           "<div align=\"justify\">Almost all commands are accessible via hotkeys. "
+                           "Which those hotkeys are, is shown next to the entries in the menus. "
+                           "Log and image viewer windows can be closed with CTRL-W (or Command-W "
+                           "on macOS).</div><br>"
+                           "<div align=\"justify\">The 'About LAMMPS' dialog will show the "
+                           "LAMMPS version and the features included into the LAMMPS library "
+                           "linked to the LAMMPS GUI.<br><br>"
+                           "Due to its nature as a graphical application, it is <b>not</b> "
+                           "possible to use the LAMMPS GUI in parallel with MPI, but OpenMP "
+                           "multi-threading is available.</div>");
+    msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64));
+    msg.setStandardButtons(QMessageBox::Close);
+    msg.exec();
 }
 
 void LammpsGui::manual()

From 2f159df3b74bae8bcc737c508da6db0a76377c9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 07:04:25 -0400
Subject: [PATCH 203/247] changes for portability with Qt 5.12 on Ubuntu
 20.04LTS

---
 tools/lammps-gui/CMakeLists.txt  | 4 ++--
 tools/lammps-gui/imageviewer.cpp | 4 ++++
 tools/lammps-gui/lammpsgui.cpp   | 2 +-
 3 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index f77d10ae2d..adfe236ee5 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -78,7 +78,7 @@ set(PROJECT_SOURCES
   stdcapture.cpp
   ${PLUGIN_LOADER_SRC}
 )
-qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
+qt5_add_resources(PROJECT_SOURCES lammpsgui.qrc)
 
 if(APPLE)
   set(MACOSX_ICON_FILE ${LAMMPS_DIR}/cmake/packaging/lammps.icns)
@@ -99,7 +99,7 @@ else()
   target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
 endif()
 target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
-target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
+target_link_libraries(lammps-gui PRIVATE Qt5::Widgets)
 if(BUILD_OMP)
   find_package(OpenMP COMPONENTS CXX REQUIRED)
   target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)
diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index 70bd105a96..6b38e6bbe9 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -161,7 +161,11 @@ void ImageViewer::updateActions()
 void ImageViewer::scaleImage(double factor)
 {
     scaleFactor *= factor;
+#if QT_VERSION < QT_VERSION_CHECK(5,15,0)
+    imageLabel->resize(scaleFactor * imageLabel->pixmap()->size());
+#else
     imageLabel->resize(scaleFactor * imageLabel->pixmap(Qt::ReturnByValue).size());
+#endif
 
     adjustScrollBar(scrollArea->horizontalScrollBar(), factor);
     adjustScrollBar(scrollArea->verticalScrollBar(), factor);
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 07695b2e0e..c51c5f8904 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -611,7 +611,7 @@ void LammpsGui::about()
     QFont font;
     font.setFixedPitch(true);
     font.setStyleHint(QFont::TypeWriter);
-    font.setFamilies(QStringList({"Arial", "Helvetica"}));
+    font.setFamily("Arial");
     font.setPointSize(8);
     msg.setFont(font);
     msg.exec();

From d41bf628c7bfb1a81ecd6b359e3f645b2c408ce1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 07:59:10 -0400
Subject: [PATCH 204/247] display number of threads in use for LAMMPS instance
 in status bar

---
 tools/lammps-gui/imageviewer.cpp |  2 +-
 tools/lammps-gui/lammpsgui.cpp   | 12 +++++++-----
 tools/lammps-gui/lammpsgui.h     |  1 +
 3 files changed, 9 insertions(+), 6 deletions(-)

diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index 6b38e6bbe9..da84fa95a4 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -161,7 +161,7 @@ void ImageViewer::updateActions()
 void ImageViewer::scaleImage(double factor)
 {
     scaleFactor *= factor;
-#if QT_VERSION < QT_VERSION_CHECK(5,15,0)
+#if QT_VERSION < QT_VERSION_CHECK(5, 15, 0)
     imageLabel->resize(scaleFactor * imageLabel->pixmap()->size());
 #else
     imageLabel->resize(scaleFactor * imageLabel->pixmap(Qt::ReturnByValue).size());
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c51c5f8904..4e91971edd 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -79,14 +79,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 
 #if defined(_OPENMP)
     // use maximum number of available threads unless OMP_NUM_THREADS was set
-    auto nthreads = std::to_string(omp_get_max_threads());
+    nthreads = omp_get_max_threads();
 #if _WIN32
     if (!getenv("OMP_NUM_THREADS")) {
-        _putenv_s("OMP_NUM_THREADS", nthreads.c_str());
+        _putenv_s("OMP_NUM_THREADS", std::to_string(nthreads).c_str());
     }
 #else
-    setenv("OMP_NUM_THREADS", nthreads.c_str(), 0);
+    setenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str(), 0);
 #endif
+#else
+    nthreads = 1;
 #endif
 
     const char *tmpdir = getenv("TMPDIR");
@@ -144,7 +146,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 #endif
 
     status = new QLabel("Ready.");
-    status->setFixedWidth(250);
+    status->setFixedWidth(300);
     ui->statusbar->addWidget(status);
     dirstatus = new QLabel(QString(" Directory: ") + current_dir);
     dirstatus->setMinimumWidth(500);
@@ -468,7 +470,7 @@ void LammpsGui::run_buffer()
     progress->setValue(0);
     dirstatus->hide();
     progress->show();
-    status->setText("Running LAMMPS. Please wait...");
+    status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads));
     status->repaint();
     start_lammps();
     if (!lammps_handle) return;
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index b33b410aaf..2c45cb3212 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -92,6 +92,7 @@ private:
     void *plugin_handle;
     const char *plugin_path;
     bool is_running;
+    int nthreads;
     std::vector<char *> recent_files;
     std::vector<char *> lammps_args;
 };

From b5a5cf1c9661a655fd5e8677889ec7842de39265 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 14:32:10 -0400
Subject: [PATCH 205/247] support zooming image with mousewheel

---
 tools/lammps-gui/imageviewer.cpp | 33 ++++++++++++++++++++++++++++----
 tools/lammps-gui/imageviewer.h   |  8 ++++++++
 2 files changed, 37 insertions(+), 4 deletions(-)

diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index da84fa95a4..ec2f6cfbc4 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -24,11 +24,13 @@
 #include <QMenuBar>
 #include <QMessageBox>
 #include <QPalette>
+#include <QPoint>
 #include <QScreen>
 #include <QScrollArea>
 #include <QScrollBar>
 #include <QStatusBar>
 #include <QVBoxLayout>
+#include <QWheelEvent>
 
 ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) :
     QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar)
@@ -40,6 +42,8 @@ ImageViewer::ImageViewer(const QString &fileName, QWidget *parent) :
 
     scrollArea->setBackgroundRole(QPalette::Dark);
     scrollArea->setWidget(imageLabel);
+    scrollArea->setMouseTracking(true);
+    scrollArea->installEventFilter(this);
     scrollArea->setVisible(false);
 
     buttonBox = new QDialogButtonBox(QDialogButtonBox::Close);
@@ -86,12 +90,12 @@ void ImageViewer::copy() {}
 
 void ImageViewer::zoomIn()
 {
-    scaleImage(1.25);
+    scaleImage(1.1);
 }
 
 void ImageViewer::zoomOut()
 {
-    scaleImage(0.8);
+    scaleImage(0.9);
 }
 
 void ImageViewer::normalSize()
@@ -129,11 +133,11 @@ void ImageViewer::createActions()
 
     QMenu *viewMenu = menuBar->addMenu(tr("&View"));
 
-    zoomInAct = viewMenu->addAction(tr("Zoom &In (25%)"), this, &ImageViewer::zoomIn);
+    zoomInAct = viewMenu->addAction(tr("Zoom &In (10%)"), this, &ImageViewer::zoomIn);
     zoomInAct->setShortcut(QKeySequence::ZoomIn);
     zoomInAct->setEnabled(false);
 
-    zoomOutAct = viewMenu->addAction(tr("Zoom &Out (25%)"), this, &ImageViewer::zoomOut);
+    zoomOutAct = viewMenu->addAction(tr("Zoom &Out (10%)"), this, &ImageViewer::zoomOut);
     zoomOutAct->setShortcut(QKeySequence::ZoomOut);
     zoomOutAct->setEnabled(false);
 
@@ -179,6 +183,27 @@ void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor)
         int(factor * scrollBar->value() + ((factor - 1) * scrollBar->pageStep() / 2)));
 }
 
+bool ImageViewer::eventFilter(QObject *, QEvent *event)
+{
+    if (event->type() == QEvent::Wheel) {
+        wheelEvent((QWheelEvent *)event);
+        return true;
+    }
+    return false;
+}
+
+void ImageViewer::wheelEvent(QWheelEvent *event)
+{
+    QPoint num = event->angleDelta();
+    if (!num.isNull()) {
+        if (num.y() > 0)
+            zoomIn();
+        else
+            zoomOut();
+    }
+    event->accept();
+}
+
 // Local Variables:
 // c-basic-offset: 4
 // End:
diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h
index 56e0fda63b..edd66c9e73 100644
--- a/tools/lammps-gui/imageviewer.h
+++ b/tools/lammps-gui/imageviewer.h
@@ -21,9 +21,11 @@ class QAction;
 class QMenuBar;
 class QDialogButtonBox;
 class QLabel;
+class QObject;
 class QScrollArea;
 class QScrollBar;
 class QStatusBar;
+class QWheelEvent;
 
 class ImageViewer : public QDialog {
     Q_OBJECT
@@ -45,6 +47,8 @@ private:
     void saveFile(const QString &fileName);
     void scaleImage(double factor);
     void adjustScrollBar(QScrollBar *scrollBar, double factor);
+    bool eventFilter(QObject *object, QEvent *event);
+    void wheelEvent(QWheelEvent *event);
 
 private:
     QImage image;
@@ -62,3 +66,7 @@ private:
     QAction *fitToWindowAct;
 };
 #endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

From 49d411e7c12dc649389dabbc48cb507b5dc27ce6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 14:43:09 -0400
Subject: [PATCH 206/247] update

---
 tools/lammps-gui/TODO.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 3b1087db26..9db35a3fe6 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -17,3 +17,4 @@ LAMMPS-GUI TODO list:
 - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
 - support text completion as done with lammps-shell
 - have context menu for known commands to offer retrieving help by dispatching URL to webbrowser (process index from sphinx for that purpose)
+- add a "python" mode, where instead of launching LAMMPS, python is loaded that the LAMMPS python module is made available.

From 33e893dbedef12f771a44540611fb3549816cc4a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 31 Jul 2023 17:22:26 -0400
Subject: [PATCH 207/247] cleanup. must include lammps-gui in install targets.
 windows cross-deploy

---
 cmake/packaging/build_windows_cross_zip.sh | 26 ++++++++++++++++++++++
 tools/lammps-gui/CMakeLists.txt            | 18 ++++++++++-----
 2 files changed, 39 insertions(+), 5 deletions(-)
 create mode 100755 cmake/packaging/build_windows_cross_zip.sh

diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh
new file mode 100755
index 0000000000..5659b84f74
--- /dev/null
+++ b/cmake/packaging/build_windows_cross_zip.sh
@@ -0,0 +1,26 @@
+#!/bin/bash -vx
+
+APP_NAME=lammps-gui
+DESTDIR=${PWD}/../LAMMPS_GUI
+
+echo "Delete old files, if they exist"
+rm -rvf ${DESTDIR} LAMMPS-Win10-amd64.zip
+
+echo "Create staging area for deployment and populate"
+DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
+
+echo "Add required dependencies for Qt"
+for dll in Qt5Core.dll Qt5Gui.dll Qt5Widgets.dll
+do \
+    cp /usr/x86_64-w64-mingw32/sys-root/mingw/bin/${dll} ${DESTDIR}/bin/
+done
+for dir in styles platforms imageformats
+do \
+    mkdir -p ${DESTDIR}/${dir}
+    cp -r /usr/x86_64-w64-mingw32/sys-root/mingw/lib/qt5/plugins/${dir}/*.dll ${DESTDIR}/${dir}
+done
+
+pushd ..
+zip -9rv LAMMPS-Win10-amd64.zip LAMMPS_GUI
+popd
+exit 0
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index adfe236ee5..489108ba45 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -2,8 +2,6 @@ cmake_minimum_required(VERSION 3.10)
 
 project(lammps-gui VERSION 0.9.1 LANGUAGES CXX)
 
-set(CMAKE_INCLUDE_CURRENT_DIR ON)
-
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)
 set(CMAKE_AUTORCC ON)
@@ -11,7 +9,14 @@ set(CMAKE_AUTORCC ON)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
+# checks
 option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF)
+if(NOT LAMMPS_EXCEPTIONS)
+  message(FATAL_ERROR "Must enable LAMMPS_EXCEPTIONS for building the LAMMPS GUI")
+endif()
+if(BUILD_MPI)
+  message(FATAL_ERROR "Must disable BUILD_MPI or building the LAMMPS GUI")
+endif()
 
 # when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
 if(LAMMPS_DIR)
@@ -50,15 +55,15 @@ else()
     add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
   endif()
 endif()
-  
-set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
-find_package(Qt5 REQUIRED COMPONENTS Widgets)
 
+set(LAMMPS_PLUGINLIB_DIR ${LAMMPS_DIR}/examples/COUPLE/plugin)
 if(LAMMPS_GUI_USE_PLUGIN)
   enable_language(C)
   set(PLUGIN_LOADER_SRC ${LAMMPS_PLUGINLIB_DIR}/liblammpsplugin.c)
 endif()
 
+find_package(Qt5 REQUIRED COMPONENTS Widgets)
+
 set(PROJECT_SOURCES
   main.cpp
   codeeditor.cpp
@@ -98,6 +103,7 @@ else()
   target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
   target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
 endif()
+target_include_directories(lammps-gui PRIVATE ${CMAKE_CURRENT_SOURCE_DIR})
 target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
 target_link_libraries(lammps-gui PRIVATE Qt5::Widgets)
 if(BUILD_OMP)
@@ -147,4 +153,6 @@ if(APPLE)
     BYPRODUCT LAMMPS-macOS-multiarch.dmg
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
+else()
+  install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
 endif()

From fbf05fb9a920e0ca89e97b7cbf6e38b24eef5418 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 00:32:57 -0400
Subject: [PATCH 208/247] copy runtime libs/dlls during install

---
 tools/lammps-gui/CMakeLists.txt | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 489108ba45..cf0d3113e6 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.10)
+cmake_minimum_required(VERSION 3.21)
 
 project(lammps-gui VERSION 0.9.1 LANGUAGES CXX)
 
@@ -153,6 +153,14 @@ if(APPLE)
     BYPRODUCT LAMMPS-macOS-multiarch.dmg
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
+elseif(WIN32)
+  install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
+  install(FILES $<TARGET_RUNTIME_DLLS:lammps-gui> TYPE BIN)
 else()
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
+  install(TARGETS lammps-gui RUNTIME ARCHIVE LIBRARY RUNTIME FRAMEWORK BUNDLE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+  install(TARGETS lammps-gui
+    COMPONENT lammps-gui
+    RUNTIME_DEPENDENCIES
+    DIRECTORIES ${CMAKE_INSTALL_LIBDIR})
 endif()

From be9d246b93874ef44e61a57ff4e88f042ba76c13 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 01:05:38 -0400
Subject: [PATCH 209/247] install runtime deps on Linux

---
 tools/lammps-gui/CMakeLists.txt | 27 ++++++++++++++++++++++-----
 1 file changed, 22 insertions(+), 5 deletions(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index cf0d3113e6..30bc4b127a 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -156,11 +156,28 @@ if(APPLE)
 elseif(WIN32)
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES $<TARGET_RUNTIME_DLLS:lammps-gui> TYPE BIN)
+  install(FILES $<TARGET_RUNTIME_DLLS:lammps> TYPE BIN)
+  install(FILES $<TARGET_RUNTIME_DLLS:lmp> TYPE BIN)
 else()
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
-  install(TARGETS lammps-gui RUNTIME ARCHIVE LIBRARY RUNTIME FRAMEWORK BUNDLE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  install(TARGETS lammps-gui
-    COMPONENT lammps-gui
-    RUNTIME_DEPENDENCIES
-    DIRECTORIES ${CMAKE_INSTALL_LIBDIR})
+  install(CODE [[
+    file(GET_RUNTIME_DEPENDENCIES
+      LIBRARIES $<TARGET_FILE:lammps>
+      EXECUTABLES $<TARGET_FILE:lammps-gui> $<TARGET_FILE:lmp>
+      RESOLVED_DEPENDENCIES_VAR _r_deps
+      UNRESOLVED_DEPENDENCIES_VAR _u_deps
+    )
+    foreach(_file ${_r_deps})
+      file(INSTALL
+        DESTINATION "${CMAKE_INSTALL_PREFIX}/lib"
+        TYPE SHARED_LIBRARY
+        FOLLOW_SYMLINK_CHAIN
+        FILES "${_file}"
+      )
+    endforeach()
+    list(LENGTH _u_deps _u_length)
+    if("${_u_length}" GREATER 0)
+      message(WARNING "Unresolved dependencies detected: ${_u_deps}")
+    endif()
+  ]])
 endif()

From 5fdeefe0ac8726586d9c625337a6e4ed1f927602 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 01:34:08 -0400
Subject: [PATCH 210/247] Linux deployment script

---
 cmake/packaging/build_linux_zip.sh | 30 ++++++++++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100755 cmake/packaging/build_linux_zip.sh

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
new file mode 100755
index 0000000000..0e68567873
--- /dev/null
+++ b/cmake/packaging/build_linux_zip.sh
@@ -0,0 +1,30 @@
+#!/bin/bash -vx
+
+APP_NAME=lammps-gui
+DESTDIR=${PWD}/../LAMMPS_GUI
+
+echo "Delete old files, if they exist"
+rm -rvf ${DESTDIR} LAMMPS-Linux-amd64.zip
+
+echo "Create staging area for deployment and populate"
+DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
+
+echo "Remove libc related files"
+rm -v ${DESTDIR}/lib ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
+rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
+rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
+
+# get qt dir
+QTDIR=$(ldd ${DESTDIR}/bin/lammps-gui | grep libQt5Core | sed -e 's/^.*=> *//' -e 's/libQt5Core.so.*$/qt5/')
+
+echo "Add required dependencies for Qt"
+for dir in styles platforms imageformats
+do \
+    mkdir -p ${DESTDIR}/lib/${dir}
+    cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/lib/
+done
+
+pushd ..
+zip -9rv LAMMPS-Linux-amd64.zip LAMMPS_GUI
+popd
+exit 0

From 349cf728b1730be2c7ecce131c49bc4a1a2e2fd7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 02:13:48 -0400
Subject: [PATCH 211/247] various tweaks, remove debug info, delete backward
 system libs

---
 cmake/packaging/build_linux_zip.sh | 19 +++++++++++++++----
 1 file changed, 15 insertions(+), 4 deletions(-)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index 0e68567873..4c1c7d2c12 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -9,19 +9,30 @@ rm -rvf ${DESTDIR} LAMMPS-Linux-amd64.zip
 echo "Create staging area for deployment and populate"
 DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
 
-echo "Remove libc related files"
-rm -v ${DESTDIR}/lib ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
+echo "Remove debug info"
+for s in ${DESTDIR}/bin/* ${DESTDIR}/lib/liblammps*
+do \
+        strip --strip-debug $s
+done
+
+echo "Remove libc, gcc, and X11 related files"
+rm -v ${DESTDIR}/lib/ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
 rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
 rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
+rm -v ${DESTDIR}/lib/libX* ${DESTDIR}/lib/libxcb*
 
 # get qt dir
 QTDIR=$(ldd ${DESTDIR}/bin/lammps-gui | grep libQt5Core | sed -e 's/^.*=> *//' -e 's/libQt5Core.so.*$/qt5/')
+cat > ${DESTDIR}/bin/qt.conf <<EOF
+[Paths]
+Plugins = ../qt5plugins
+EOF
 
 echo "Add required dependencies for Qt"
 for dir in styles platforms imageformats
 do \
-    mkdir -p ${DESTDIR}/lib/${dir}
-    cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/lib/
+    mkdir -p ${DESTDIR}/qt5plugins
+    cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
 done
 
 pushd ..

From 0d7687cd025491a1249d9b8a5c31ff09f5c31f28 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 02:28:56 -0400
Subject: [PATCH 212/247] strip debug info only on files, not symlinks. get
 deps for Qt platform plugins

---
 cmake/packaging/build_linux_zip.sh | 18 ++++++++++++++----
 1 file changed, 14 insertions(+), 4 deletions(-)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index 4c1c7d2c12..15a12ab6dd 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -12,7 +12,7 @@ DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
 echo "Remove debug info"
 for s in ${DESTDIR}/bin/* ${DESTDIR}/lib/liblammps*
 do \
-        strip --strip-debug $s
+        test -f $s && strip --strip-debug $s
 done
 
 echo "Remove libc, gcc, and X11 related files"
@@ -28,10 +28,20 @@ cat > ${DESTDIR}/bin/qt.conf <<EOF
 Plugins = ../qt5plugins
 EOF
 
-echo "Add required dependencies for Qt"
-for dir in styles platforms imageformats
+# platform plugin
+mkdir -p ${DESTDIR}/qt5plugins/platforms
+cp ${QTDIR}/plugins/platform/libqxcb.so ${DESTDIR}/qt5plugins/platforms
+
+# get platform plugin dependencies
+QTDEPS=$(LD_LIBRARY_PATH=${DESTDIR}/lib ldd ${QTDIR}/plugins/platforms/libqxcb.so | grep -v ${DESTDIR} | grep libQt5 | sed -e 's/^.*=> *//' -e 's/\(libQt5.*.so.*\) .*$/\1/')
+for dep in ${QTDEPS}
+do \
+    cp ${dep} ${DESTDIR}/lib
+done
+
+echo "Add required dependencies for Qt"
+for dir in styles imageformats
 do \
-    mkdir -p ${DESTDIR}/qt5plugins
     cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
 done
 

From 488b4d46cd5e859203d7ebde314a29c6d63eb630 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 02:36:43 -0400
Subject: [PATCH 213/247] fix minor issues

---
 cmake/packaging/build_linux_zip.sh | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index 15a12ab6dd..7496336efd 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -4,7 +4,7 @@ APP_NAME=lammps-gui
 DESTDIR=${PWD}/../LAMMPS_GUI
 
 echo "Delete old files, if they exist"
-rm -rvf ${DESTDIR} LAMMPS-Linux-amd64.zip
+rm -rvf ${DESTDIR} ../LAMMPS-Linux-amd64.zip
 
 echo "Create staging area for deployment and populate"
 DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
@@ -30,7 +30,7 @@ EOF
 
 # platform plugin
 mkdir -p ${DESTDIR}/qt5plugins/platforms
-cp ${QTDIR}/plugins/platform/libqxcb.so ${DESTDIR}/qt5plugins/platforms
+cp ${QTDIR}/plugins/platforms/libqxcb.so ${DESTDIR}/qt5plugins/platforms
 
 # get platform plugin dependencies
 QTDEPS=$(LD_LIBRARY_PATH=${DESTDIR}/lib ldd ${QTDIR}/plugins/platforms/libqxcb.so | grep -v ${DESTDIR} | grep libQt5 | sed -e 's/^.*=> *//' -e 's/\(libQt5.*.so.*\) .*$/\1/')
@@ -48,4 +48,7 @@ done
 pushd ..
 zip -9rv LAMMPS-Linux-amd64.zip LAMMPS_GUI
 popd
+
+echo "Cleanup dir"
+rm -r ${DESTDIR}
 exit 0

From 418b2c3df0a301a6c74c706f798966c6c2ca7e1d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 03:00:33 -0400
Subject: [PATCH 214/247] integrate wrapper script for linux

---
 cmake/packaging/build_linux_zip.sh | 11 +++++++++++
 cmake/packaging/linux_wrapper.sh   | 11 +++++++++++
 2 files changed, 22 insertions(+)
 create mode 100755 cmake/packaging/linux_wrapper.sh

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index 7496336efd..c78fe9c45f 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -45,6 +45,17 @@ do \
     cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
 done
 
+echo "Set up wrapper script"
+MYDIR=$(dirname "$0")
+cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin
+for s in ${DESTDIR}/bin/*
+do \
+        EXE=$(basename $s)
+        test ${EXE} = linux_wrapper.sh && continue
+        test ${EXE} = qt.conf && continue
+        ln -s bin/linux_wrapper.sh ${DESTDIR}/${EXE}
+done
+
 pushd ..
 zip -9rv LAMMPS-Linux-amd64.zip LAMMPS_GUI
 popd
diff --git a/cmake/packaging/linux_wrapper.sh b/cmake/packaging/linux_wrapper.sh
new file mode 100755
index 0000000000..86cd50599c
--- /dev/null
+++ b/cmake/packaging/linux_wrapper.sh
@@ -0,0 +1,11 @@
+#!/bin/sh
+# wrapper for bundled executables
+
+BASEDIR=$(dirname "$0")
+EXENAME=$(basename "$0")
+
+# append to LD_LIBRARY_PATH to prefer local (newer) libs
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${BASEDIR}/lib
+export LD_LIBRARY_PATH
+
+exec "${BASEDIR}/bin/${EXENAME}" "$@"

From 89b205a08e15bd3020e37c27fef3b61db37c03d9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 03:48:57 -0400
Subject: [PATCH 215/247] must use tar to preserve symlinks

---
 cmake/packaging/build_linux_zip.sh | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index c78fe9c45f..a08a2ce1a0 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -1,10 +1,10 @@
-#!/bin/bash -vx
+#!/bin/bash
 
 APP_NAME=lammps-gui
 DESTDIR=${PWD}/../LAMMPS_GUI
 
 echo "Delete old files, if they exist"
-rm -rvf ${DESTDIR} ../LAMMPS-Linux-amd64.zip
+rm -rf ${DESTDIR} ../LAMMPS-Linux-amd64.tar.gz
 
 echo "Create staging area for deployment and populate"
 DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
@@ -39,7 +39,7 @@ do \
     cp ${dep} ${DESTDIR}/lib
 done
 
-echo "Add required dependencies for Qt"
+echo "Add additional plugins for Qt"
 for dir in styles imageformats
 do \
     cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
@@ -57,7 +57,7 @@ do \
 done
 
 pushd ..
-zip -9rv LAMMPS-Linux-amd64.zip LAMMPS_GUI
+tar -czvvf LAMMPS-Linux-amd64.tar.gz LAMMPS_GUI
 popd
 
 echo "Cleanup dir"

From 44cec03729c573d83dab38df235c230530828a20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 04:11:57 -0400
Subject: [PATCH 216/247] set environment variables to find potentials and frc
 files

---
 cmake/packaging/linux_wrapper.sh | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/cmake/packaging/linux_wrapper.sh b/cmake/packaging/linux_wrapper.sh
index 86cd50599c..b3aee1cb4f 100755
--- a/cmake/packaging/linux_wrapper.sh
+++ b/cmake/packaging/linux_wrapper.sh
@@ -6,6 +6,10 @@ EXENAME=$(basename "$0")
 
 # append to LD_LIBRARY_PATH to prefer local (newer) libs
 LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${BASEDIR}/lib
-export LD_LIBRARY_PATH
+
+# set some environment variables for LAMMPS etc.
+LAMMPS_POTENTIALS=${BASEDIR}/share/lammps/potentials
+MSI2LMP_LIBRARY=${BASEDIR}/share/lammps/frc_files
+export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY
 
 exec "${BASEDIR}/bin/${EXENAME}" "$@"

From d38ec56f3a62bb20a7147a6a75bcd39cf1608836 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 04:28:54 -0400
Subject: [PATCH 217/247] more tweaks. avoid warnings. get dependencies for
 imageformats.

---
 cmake/packaging/build_linux_zip.sh | 22 +++++++++++++++++-----
 1 file changed, 17 insertions(+), 5 deletions(-)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_zip.sh
index a08a2ce1a0..e0222858ce 100755
--- a/cmake/packaging/build_linux_zip.sh
+++ b/cmake/packaging/build_linux_zip.sh
@@ -15,11 +15,13 @@ do \
         test -f $s && strip --strip-debug $s
 done
 
-echo "Remove libc, gcc, and X11 related files"
-rm -v ${DESTDIR}/lib/ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
-rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
-rm -v ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
-rm -v ${DESTDIR}/lib/libX* ${DESTDIR}/lib/libxcb*
+echo "Remove libc, gcc, and X11 related shared libs"
+rm -f ${DESTDIR}/lib/ld*.so ${DESTDIR}/lib/ld*.so.[0-9]
+rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}.so.?
+rm -f ${DESTDIR}/lib/lib{c,dl,rt,m,pthread}-[0-9].[0-9]*.so
+rm -f ${DESTDIR}/lib/libX* ${DESTDIR}/lib/libxcb*
+rm -f ${DESTDIR}/lib/libgcc_s*
+rm -f ${DESTDIR}/lib/libstdc++*
 
 # get qt dir
 QTDIR=$(ldd ${DESTDIR}/bin/lammps-gui | grep libQt5Core | sed -e 's/^.*=> *//' -e 's/libQt5Core.so.*$/qt5/')
@@ -45,6 +47,16 @@ do \
     cp -r  ${QTDIR}/plugins/${dir} ${DESTDIR}/qt5plugins/
 done
 
+# get imageplugin dependencies
+for s in ${DESTDIR}/qt5plugins/imageformats/*.so
+do \
+    QTDEPS=$(LD_LIBRARY_PATH=${DESTDIR}/lib ldd $s | grep -v ${DESTDIR} | grep -E '(libQt5|jpeg)' | sed -e 's/^.*=> *//' -e 's/\(lib.*.so.*\) .*$/\1/')
+    for dep in ${QTDEPS}
+    do \
+        cp ${dep} ${DESTDIR}/lib
+    done
+done
+
 echo "Set up wrapper script"
 MYDIR=$(dirname "$0")
 cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin

From b67de91feb1499bcc46d3c394c4eab5fb33a33bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 04:29:13 -0400
Subject: [PATCH 218/247] rename script

---
 cmake/packaging/{build_linux_zip.sh => build_linux_tgz.sh} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename cmake/packaging/{build_linux_zip.sh => build_linux_tgz.sh} (100%)

diff --git a/cmake/packaging/build_linux_zip.sh b/cmake/packaging/build_linux_tgz.sh
similarity index 100%
rename from cmake/packaging/build_linux_zip.sh
rename to cmake/packaging/build_linux_tgz.sh

From 1f829dd2e9f74d24624e3423bf5922de95f8728c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 08:20:22 -0400
Subject: [PATCH 219/247] ignore install folder created by VS

---
 .gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.gitignore b/.gitignore
index ed514d96fa..8b711047de 100644
--- a/.gitignore
+++ b/.gitignore
@@ -58,3 +58,4 @@ out/x64
 src/Makefile.package-e
 src/Makefile.package.settings-e
 /cmake/build/x64-Debug-Clang
+/install/x64-GUI-MSVC

From b9682fc6fd3885fa82e4fe0bd216bb0f46e225c9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 14:38:48 -0400
Subject: [PATCH 220/247] zip file packaging for windows

---
 .gitignore                             |  1 +
 cmake/packaging/build_windows_vs.cmake | 28 ++++++++++++++++++++++++++
 tools/lammps-gui/CMakeLists.txt        |  7 +++++++
 3 files changed, 36 insertions(+)
 create mode 100644 cmake/packaging/build_windows_vs.cmake

diff --git a/.gitignore b/.gitignore
index 8b711047de..4faef4b8db 100644
--- a/.gitignore
+++ b/.gitignore
@@ -59,3 +59,4 @@ src/Makefile.package-e
 src/Makefile.package.settings-e
 /cmake/build/x64-Debug-Clang
 /install/x64-GUI-MSVC
+/install
diff --git a/cmake/packaging/build_windows_vs.cmake b/cmake/packaging/build_windows_vs.cmake
new file mode 100644
index 0000000000..225de17854
--- /dev/null
+++ b/cmake/packaging/build_windows_vs.cmake
@@ -0,0 +1,28 @@
+# CMake script to be run post installation to build zipped package
+
+# clean up old zipfile and deployment tree
+file(REMOVE LAMMPS-Win10-amd64.zip)
+file(REMOVE_RECURSE LAMMPS_GUI)
+file(RENAME ${INSTNAME} LAMMPS_GUI)
+
+# move all executables and dlls to main folder and delete bin folder
+file(GLOB BINFILES LIST_DIRECTORIES FALSE LAMMPS_GUI/bin/*.exe LAMMPS_GUI/bin/*.dll)
+foreach(bin ${BINFILES})
+  get_filename_component(exe ${bin} NAME)
+  file(RENAME ${bin} LAMMPS_GUI/${exe})
+endforeach()
+file(REMOVE_RECURSE LAMMPS_GUI/bin)
+
+# create qt.conf so Qt will find its plugins
+file(WRITE LAMMPS_GUI/qt.conf "[Paths]\r\nPlugins = qt5plugins\r\n")
+
+# initialize environment and then run windeployqt to populate folder with missing dependencies and Qt plugins
+file(WRITE qtdeploy.bat "@ECHO OFF\r\nset VSCMD_DEBUG=0\r\nCALL ${VC_INIT} x64\r\nset PATH=${QT5_BIN_DIR};%PATH%\r\nwindeployqt --plugindir LAMMPS_GUI/qt5plugins --release  LAMMPS_GUI/lammps-gui.exe --no-quick-import --no-webkit2 --no-translations --no-system-d3d-compiler --no-angle --no-opengl-sw\r\n")
+execute_process(COMMAND cmd.exe /c qtdeploy.bat COMMAND_ECHO STDERR)
+file(REMOVE qtdeploy.bat)
+
+# create zip archive
+file(WRITE makearchive.ps1 "Compress-Archive -Path LAMMPS_GUI -CompressionLevel Optimal -DestinationPath LAMMPS-Win10-amd64.zip")
+execute_process(COMMAND powershell -ExecutionPolicy Bypass -File makearchive.ps1)
+file(REMOVE makearchive.ps1)
+file(REMOVE_RECURSE LAMMPS_GUI)
\ No newline at end of file
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 30bc4b127a..c011b7c938 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -158,6 +158,13 @@ elseif(WIN32)
   install(FILES $<TARGET_RUNTIME_DLLS:lammps-gui> TYPE BIN)
   install(FILES $<TARGET_RUNTIME_DLLS:lammps> TYPE BIN)
   install(FILES $<TARGET_RUNTIME_DLLS:lmp> TYPE BIN)
+  # find path to VC++ init batch file
+  get_filename_component(VC_COMPILER_DIR "${CMAKE_CXX_COMPILER}" DIRECTORY)
+  get_filename_component(VC_BASE_DIR "${VC_COMPILER_DIR}/../../../../../.." ABSOLUTE)
+  set(VC_INIT "${VC_BASE_DIR}/Auxiliary/Build/vcvarsall.bat")
+  get_filename_component(QT5_BIN_DIR "${Qt5Core_DIR}/../../../bin" ABSOLUTE)
+  get_filename_component(INSTNAME ${CMAKE_INSTALL_PREFIX} NAME)
+  install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\"                  -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)")
 else()
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(CODE [[

From fd9af7d5c913a6ed34e30a42d0afb7d3d7e4c8f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 15:32:24 -0400
Subject: [PATCH 221/247] this is packaging/install for visual studio only

---
 tools/lammps-gui/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index c011b7c938..ff7804c8dd 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -153,7 +153,7 @@ if(APPLE)
     BYPRODUCT LAMMPS-macOS-multiarch.dmg
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
-elseif(WIN32)
+elseif(MSVC)
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES $<TARGET_RUNTIME_DLLS:lammps-gui> TYPE BIN)
   install(FILES $<TARGET_RUNTIME_DLLS:lammps> TYPE BIN)

From f2bc41a83cb85121cb6b769c701776be12a763a2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 15:38:07 -0400
Subject: [PATCH 222/247] we should be ok with CMake 3.16 as minimum version
 again.

---
 tools/lammps-gui/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index ff7804c8dd..6b96fb315e 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.21)
+cmake_minimum_required(VERSION 3.16)
 
 project(lammps-gui VERSION 0.9.1 LANGUAGES CXX)
 

From 4f1946f307aad8a188608920932a10b7238738cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 18:12:37 -0400
Subject: [PATCH 223/247] update LAMMPS GUI docs

---
 doc/src/Tools.rst | 171 ++++++++++++++++++++++++++++++++++++----------
 1 file changed, 135 insertions(+), 36 deletions(-)

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index a8ff70c12d..6fe256a3c7 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -640,67 +640,138 @@ you first need to use the :doc:`clear` command.
 LAMMPS GUI
 ----------
 
-.. versionadded:: TBD
+.. versionadded:: 2Aug2023
 
 Overview
 ^^^^^^^^
 
 LAMMPS GUI is essentially a small graphical text editor that is linked
 to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
-LAMMPS using the contents of the editor's text buffer as input.  This is similar to what people usually
-would do using a text editor to edit the input and then a command line
-terminal window to run the input commands.  The main benefit is that
-this integrates very well with graphical desktop environments and that
-it is easier to use for beginners in running computations and thus very
-suitable for tutorials on LAMMPS.  A small difference is that for the
-LAMMPS GUI it is not require to commit its buffer to a file first.
+LAMMPS directly using the contents of the editor's text buffer as input.
+This is similar to what people usually would do using a text editor to
+edit the input and then a command line terminal window to run the input
+commands.  The main benefit is that this integrates very well with
+graphical desktop environments and that it is easier to use for
+beginners in running computations and thus very suitable for tutorials
+on LAMMPS.  A small difference is that for the LAMMPS GUI it is not
+require to first commit its buffer of the text editor to a file.
 
 Features
 ^^^^^^^^
 
 The main window of the LAMMPS GUI is a generic text editor window with
 line numbers and syntax highlighting set up for LAMMPS input files.  It
-can be used to edit any kind of text file.  The output of a run is
-captured and displayed in a separate dialog window and not sent to the
-console.  The log window is regularly updated during the run and a
-progress bar for the run command shown in the main window.  Starting a
-new run will open another log windows. The state of LAMMPS will be reset
-between two runs.  After the simulation is finished, an image of the
-simulated system can be created and shown in an image viewer window.
-Ongoing runs can be stopped at the next iteration via triggering a
-timeout.
+can be used to edit any kind of text file, though.  The output of a run
+is captured and displayed in a separate dialog window and *not* sent to
+the console or a log file (unless the :doc:`log command <log>` is used
+in the input.  The log window is regularly updated during the run and a
+progress bar for the run command shown at the bottom of the main window.
+Starting a new run will open another log windows.  The state of LAMMPS
+will be reset between two runs.  After the simulation is finished, an
+image of the simulated system can be created and shown in an image
+viewer window.  Ongoing runs can be stopped at the next iteration via
+triggering a timeout.
 
 When opening a file, the editor will determine the directory where the
-file resides and switch its current working directory to that folder.
-Many LAMMPS inputs contain commands that read other files, typically
-from the folder with the input file.  The GUI will always show the
-current working directory.  The editor window can also receive (entire)
-files via drag-n-drop from a file manager GUI or a desktop environment.
-When exiting the GUI with a modified buffer, a dialog asking to either
-cancel, ignore the modifications, or save the file with show up. Same
-when attempting to load a new file into a modified buffer.
+file resides and switch its current working directory to the folder of
+that file.  Many LAMMPS inputs contain commands that read other files,
+typically from the folder of the input file.  The GUI will always show
+the current working directory in the bottom.  The editor window can also
+receive (entire) files via drag-n-drop from a file manager GUI or a
+desktop environment.  When exiting the GUI with a modified buffer, a
+dialog asking to either cancel, ignore the modifications, or save the
+file with show up. Same when attempting to load a new file into a
+modified buffer.
+
+Hotkeys
+^^^^^^^
 
 Almost all functionality is accessible from the menu or via hotkeys.
-Which those hotkeys are, is shown next to the entries in the menu.  Log
-and image viewer windows can be closed with CTRL-W (or Command-W on
-macOS).  The "About LAMMPS" dialog will show the LAMMPS version and the
-features included into the LAMMPS library linked to the LAMMPS GUI.
+The following hotkeys are available (On macOS use the Command key
+instead of Ctrl (aka Control)).
+
+.. list-table::
+   :header-rows: 1
+   :widths: auto
+
+   * - Hotkey
+     - Function
+     - Hotkey
+     - Function
+     - Hotkey
+     - Function
+     - Hotkey
+     - Function
+   * - Ctrl+N
+     - New File
+     - Ctrl+Z
+     - Undo edit
+     - Ctrl+V
+     - Paste text
+     - Ctrl+Q
+     - Quit (Main Window only)
+   * - Ctrl+O
+     - Open File
+     - Ctrl+Shift+Z
+     - Redo edit
+     - Ctrl+Enter
+     - Run LAMMPS
+     - Ctrl+W
+     - Close (Log and Image Window only)
+   * - CTRL+S
+     - Save File
+     - Ctrl+C
+     - Copy text
+     - Ctrl+/
+     - Stop Active Run
+     -
+     -
+   * - Ctrl+Shift+S
+     - Save File As
+     - Ctrl+X
+     - Cut text
+     - Ctrl+I
+     - Create Snapshot Image
+     -
+     -
+
+Further editing keybindings `are documented with the Qt documentation
+<https://doc.qt.io/qt-5/qplaintextedit.html#editing-key-bindings>`_.  In
+case of conflicts the list above takes precedence.
+
+Parallelization
+^^^^^^^^^^^^^^^
 
 Due to its nature as a graphical application, it is not possible to use
 the LAMMPS GUI in parallel with MPI, but OpenMP multi-threading is
-available.
+available and enabled by default.
 
 Prerequisites and portability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 LAMMPS GUI is programmed in C++ based on the C++11 standard and using
-the `Qt GUI framework <https://www.qt.io/product/framework>`_, currently
-using Qt version 5.15LTS for better compatibility with older compilers
-and operating systems. It has been successfully compiled and tested on:
+the `Qt GUI framework <https://www.qt.io/product/framework>`_.
+Currently, Qt version 5.12 or later is required; Qt 5.15LTS is
+recommended Qt 6.x not (yet) supported. Furthermore, CMake version 3.16
+is required and LAMMPS must be configured with ``-D
+LAMMPS_EXCETIONS=on`` and ``-D BUILD_MPI=off``. It has been successfully
+compiled and tested on:
 
-- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16
-- Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64
-- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36
+- Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12
+- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16, Qt version 5.15LTS
+- Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS
+- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS
+
+Pre-compiled executables
+^^^^^^^^^^^^^^^^^^^^^^^^
+
+Pre-compiled LAMMPS executables including the GUI are currently
+available from https://download.lammps.org/static. You can unpack the
+archive (or mount the macOS disk image) and run the GUI directly in
+place. The folder may also be moved around and added to the ``PATH``
+environment variable so the executables will be found automatically. The
+LAMMPS GUI executable is called ``lammps-gui`` and takes no arguments or
+will interpret the first argument as filename to load.
 
 Compilation
 ^^^^^^^^^^^
@@ -755,6 +826,34 @@ with different macOS versions, you can also set
 11 (Big Sur) and later, even if you are compiling on a more recent macOS
 version.
 
+On macOS, compiling the LAMMPS GUI will automatically create a
+custom application bundle with a drag-n-drop installer in a .dmg file.
+
+Windows
+"""""""
+
+On Windows currently only compilation from within Visual Studio 2022 is supported
+and tested. Compilation via CMake and Ninja is required. Qt needs to be installed,
+by preference downloaded from https://www.qt.io, into the ``C:\\Qt`` folder.
+There is a custom `x64-GUI-MSVC` build configuration provided that will activate
+building the `lammps-gui.exe` executable in addition to LAMMPS.  When requesting
+an installation from the `Build` menu, it will create a compressed zip file
+with the executables and required dependent .dll files.  This zip file can be
+uncompressed and ``lammps-gui.exe`` run directly from there.  The uncompressed
+folder can be added to the ``PATH`` environment and LAMMPS and LAMMPS GUI can
+be launched from anywhere from the command line.
+
+Linux
+"""""
+
+Version 5.12 or later of the Qt library and CMake version 3.16 are
+required and those are provided by, e.g., Ubuntu 20.04LTS. Thus older
+Linux distributions are not likely to be supported, while more recent
+ones will work, even for pre-compiled executables (see above).  After
+compiling with ``cmake --build <build folder>``, the script
+``cmake/packaging/build-linux-tar.sh`` needs to be run to build a tar.gz
+file with the executables and their support libraries.
+
 ----------
 
 .. _arc:

From f1cda322feefc8a7a40c887caff81554798c318c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 18:20:44 -0400
Subject: [PATCH 224/247] make it LAMMPS GUI version 1.0.0 since we're
 including it in the stable version

---
 tools/lammps-gui/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 6b96fb315e..a716770126 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 0.9.1 LANGUAGES CXX)
+project(lammps-gui VERSION 1.0.0 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)

From ea5a20afc5abaa60415dcbd300fbffd03faf072a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 18:39:20 -0400
Subject: [PATCH 225/247] add missing versionchanged tags

---
 src/library.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/library.cpp b/src/library.cpp
index d0cad391cb..d61c83be7c 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -6496,6 +6496,8 @@ has thrown a :ref:`C++ exception <exceptions>`.
 
 .. note::
 
+   .. versionchanged: 2Aug2023
+
    The *handle* pointer may be ``NULL`` for this function, as would be
    the case when a call to create a LAMMPS instance has failed.  Then
    this function will not check the error status inside the LAMMPS
@@ -6546,6 +6548,8 @@ the failing MPI ranks to send messages.
 
 .. note::
 
+   .. versionchanged: 2Aug2023
+
    The *handle* pointer may be ``NULL`` for this function, as would be
    the case when a call to create a LAMMPS instance has failed.  Then
    this function will not check the error buffer inside the LAMMPS

From 22a9f869ea33226909e4b2dd3c7d5e78c9ac80d8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 18:39:42 -0400
Subject: [PATCH 226/247] change version date

---
 doc/lammps.1  | 4 ++--
 src/version.h | 3 +--
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/doc/lammps.1 b/doc/lammps.1
index 9bc107624f..79964d1680 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "15 June 2023" "2023-06-15"
+.TH LAMMPS "1" "2 August 2023" "2023-08-2"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 15 June 2023
+\- Molecular Dynamics Simulator.  Version 2 August 2023
 
 .SH SYNOPSIS
 .B lmp
diff --git a/src/version.h b/src/version.h
index 2a1c8a9a37..15d6002fd4 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1,2 +1 @@
-#define LAMMPS_VERSION "15 Jun 2023"
-#define LAMMPS_UPDATE "Development"
+#define LAMMPS_VERSION "2 Aug 2023"

From f76300c4f872d8bd2ca5484bf30fe871271bc0f4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 20:42:10 -0400
Subject: [PATCH 227/247] do not build packages automatically but use explicit
 targets

---
 cmake/packaging/LAMMPS_DMG_Setup.scpt         | 58 -------------------
 ...cos-dmg-with-gui.sh => build_macos_dmg.sh} |  0
 doc/src/Tools.rst                             | 48 +++++++--------
 tools/lammps-gui/CMakeLists.txt               | 19 ++++--
 4 files changed, 38 insertions(+), 87 deletions(-)
 delete mode 100644 cmake/packaging/LAMMPS_DMG_Setup.scpt
 rename cmake/packaging/{build-macos-dmg-with-gui.sh => build_macos_dmg.sh} (100%)

diff --git a/cmake/packaging/LAMMPS_DMG_Setup.scpt b/cmake/packaging/LAMMPS_DMG_Setup.scpt
deleted file mode 100644
index b3da5bd094..0000000000
--- a/cmake/packaging/LAMMPS_DMG_Setup.scpt
+++ /dev/null
@@ -1,58 +0,0 @@
-on run argv
-  set image_name to item 1 of argv
-
-  tell application "Finder"
-  tell disk image_name
-
-    -- wait for the image to finish mounting
-    set open_attempts to 0
-    repeat while open_attempts < 4
-      try
-        open
-          delay 1
-          set open_attempts to 5
-        close
-      on error errStr number errorNumber
-        set open_attempts to open_attempts + 1
-        delay 10
-      end try
-    end repeat
-    delay 5
-
-    -- open the image the first time and save a DS_Store with just
-    -- background and icon setup
-    open
-      set current view of container window to icon view
-      set theViewOptions to the icon view options of container window
-      set background picture of theViewOptions to file ".background:background.png"
-      set arrangement of theViewOptions to not arranged
-      set icon size of theViewOptions to 64
-      delay 5
-    close
-
-    -- next setup the position of the app and Applications symlink
-    -- plus hide all the window decoration
-    open
-      update without registering applications
-      tell container window
-        set sidebar width to 0
-        set statusbar visible to false
-        set toolbar visible to false
-        set the bounds to { 100, 40, 868, 640 }
-        set position of item "LAMMPS" to { 190, 216 }
-        set position of item "Applications" to { 576, 216 }
-        set position of item "README.txt" to { 190, 400 }
-      end tell
-      update without registering applications
-      delay 5
-    close
-
-    -- one last open and close so you can see everything looks correct
-    open
-      delay 5
-    close
-
-  end tell
-  delay 1
-end tell
-end run
diff --git a/cmake/packaging/build-macos-dmg-with-gui.sh b/cmake/packaging/build_macos_dmg.sh
similarity index 100%
rename from cmake/packaging/build-macos-dmg-with-gui.sh
rename to cmake/packaging/build_macos_dmg.sh
diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index 6fe256a3c7..2e889f52ec 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -817,42 +817,44 @@ macOS
 """""
 
 When building on macOS, the build procedure will try to manufacture a
-drag-n-drop installer, LAMMPS-macOS-multiarch.dmg.  To build multi-arch
-executables that will run on both, arm64 and x86_64 architectures
-natively, it is necessary to set the CMake variable
-``-D CMAKE_OSX_ARCHITECTURES=arm64;x86_64``.  To achieve wide compatibility
-with different macOS versions, you can also set
-``-D CMAKE_OSX_DEPLOYMENT_TARGET=11.0`` which will set compatibility to macOS
+drag-n-drop installer, LAMMPS-macOS-multiarch.dmg, when using the 'dmg'
+target (i.e. `cmake --build <build dir> --target dmg` or `make dmg`.
+
+To build multi-arch executables that will run on both, arm64 and x86_64
+architectures natively, it is necessary to set the CMake variable ``-D
+CMAKE_OSX_ARCHITECTURES=arm64;x86_64``.  To achieve wide compatibility
+with different macOS versions, you can also set ``-D
+CMAKE_OSX_DEPLOYMENT_TARGET=11.0`` which will set compatibility to macOS
 11 (Big Sur) and later, even if you are compiling on a more recent macOS
 version.
 
-On macOS, compiling the LAMMPS GUI will automatically create a
-custom application bundle with a drag-n-drop installer in a .dmg file.
-
 Windows
 """""""
 
-On Windows currently only compilation from within Visual Studio 2022 is supported
-and tested. Compilation via CMake and Ninja is required. Qt needs to be installed,
-by preference downloaded from https://www.qt.io, into the ``C:\\Qt`` folder.
-There is a custom `x64-GUI-MSVC` build configuration provided that will activate
-building the `lammps-gui.exe` executable in addition to LAMMPS.  When requesting
-an installation from the `Build` menu, it will create a compressed zip file
-with the executables and required dependent .dll files.  This zip file can be
-uncompressed and ``lammps-gui.exe`` run directly from there.  The uncompressed
-folder can be added to the ``PATH`` environment and LAMMPS and LAMMPS GUI can
-be launched from anywhere from the command line.
+On Windows currently only compilation from within Visual Studio 2022 is
+supported and tested. Using CMake and Ninja as build system is
+required. Qt needs to be installed, tested was a package downloaded from
+https://www.qt.io, into the ``C:\\Qt`` folder.  There is a custom
+`x64-GUI-MSVC` build configuration provided that will activate building
+the `lammps-gui.exe` executable in addition to LAMMPS.  When requesting
+an installation from the `Build` menu, it will create a compressed zip
+file with the executables and required dependent .dll files.  This zip
+file can be uncompressed and ``lammps-gui.exe`` run directly from there.
+The uncompressed folder can be added to the ``PATH`` environment and
+LAMMPS and LAMMPS GUI can be launched from anywhere from the command
+line.
 
 Linux
 """""
 
 Version 5.12 or later of the Qt library and CMake version 3.16 are
-required and those are provided by, e.g., Ubuntu 20.04LTS. Thus older
+required and those are provided by, e.g., Ubuntu 20.04LTS.  Thus older
 Linux distributions are not likely to be supported, while more recent
 ones will work, even for pre-compiled executables (see above).  After
-compiling with ``cmake --build <build folder>``, the script
-``cmake/packaging/build-linux-tar.sh`` needs to be run to build a tar.gz
-file with the executables and their support libraries.
+compiling with ``cmake --build <build folder>``, use
+``cmake --build <build folder> --target tgz`` or ``make tgz`` to build
+a ``LAMMPS-Linux-amd64.tar.gz`` file with the executables and their
+support libraries.
 
 ----------
 
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index a716770126..fb0b9ad0e8 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -122,7 +122,7 @@ if(APPLE)
   )
   # additional steps to populate the bundle tree and create the .dmg image file
   set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents)
-  add_custom_target(complete-bundle ALL
+  add_custom_target(complete-bundle
     ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/
     COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/
@@ -146,8 +146,8 @@ if(APPLE)
     COMMENT "Copying additional files into macOS app bundle tree"
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
-  add_custom_target(build-dmg ALL
-    COMMAND ${LAMMPS_DIR}/cmake/packaging/build-macos-dmg-with-gui.sh
+  add_custom_target(dmg
+    COMMAND ${LAMMPS_DIR}/cmake/packaging/build_macos_dmg.sh
     DEPENDS complete-bundle
     COMMENT "Create Drag-n-Drop installer disk image from app bundle"
     BYPRODUCT LAMMPS-macOS-multiarch.dmg
@@ -165,7 +165,7 @@ elseif(MSVC)
   get_filename_component(QT5_BIN_DIR "${Qt5Core_DIR}/../../../bin" ABSOLUTE)
   get_filename_component(INSTNAME ${CMAKE_INSTALL_PREFIX} NAME)
   install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\"                  -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)")
-else()
+elseif(CMAKE_SYSTEM_NAME STREQUAL "Linux")
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(CODE [[
     file(GET_RUNTIME_DEPENDENCIES
@@ -185,6 +185,13 @@ else()
     list(LENGTH _u_deps _u_length)
     if("${_u_length}" GREATER 0)
       message(WARNING "Unresolved dependencies detected: ${_u_deps}")
-    endif()
-  ]])
+    endif() ]]
+  )
+  add_custom_target(tgz
+    COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh
+    DEPENDS lammps-gui
+    COMMENT "Create compressed tar file of LAMMPS with dependent libraries and wrapper"
+    BYPRODUCT LAMMPS-Linux-amd64.tar.gz
+    WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
+  )
 endif()

From 310ede65d9c62bd0d48c5ff4e2858d19dad77fa6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Aug 2023 20:49:38 -0400
Subject: [PATCH 228/247] apply coding standard checks

---
 cmake/packaging/build_windows_vs.cmake | 2 +-
 tools/coding_standard/permissions.py   | 1 +
 tools/coding_standard/whitespace.py    | 1 +
 3 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/packaging/build_windows_vs.cmake b/cmake/packaging/build_windows_vs.cmake
index 225de17854..f051ff351f 100644
--- a/cmake/packaging/build_windows_vs.cmake
+++ b/cmake/packaging/build_windows_vs.cmake
@@ -25,4 +25,4 @@ file(REMOVE qtdeploy.bat)
 file(WRITE makearchive.ps1 "Compress-Archive -Path LAMMPS_GUI -CompressionLevel Optimal -DestinationPath LAMMPS-Win10-amd64.zip")
 execute_process(COMMAND powershell -ExecutionPolicy Bypass -File makearchive.ps1)
 file(REMOVE makearchive.ps1)
-file(REMOVE_RECURSE LAMMPS_GUI)
\ No newline at end of file
+file(REMOVE_RECURSE LAMMPS_GUI)
diff --git a/tools/coding_standard/permissions.py b/tools/coding_standard/permissions.py
index f76cfc1883..377de2015b 100644
--- a/tools/coding_standard/permissions.py
+++ b/tools/coding_standard/permissions.py
@@ -26,6 +26,7 @@ include:
     - src/**
     - examples/**
     - tools/coding_standard
+    - tools/lammps-gui
 patterns:
     - "*.c"
     - "*.cmake"
diff --git a/tools/coding_standard/whitespace.py b/tools/coding_standard/whitespace.py
index 1c980717d6..7f602ca9b0 100644
--- a/tools/coding_standard/whitespace.py
+++ b/tools/coding_standard/whitespace.py
@@ -30,6 +30,7 @@ include:
     - lib/**
     - tools/coding_standard
     - tools/python
+    - tools/lammps-gui
     - unittest/**
 exclude:
     - lib/colvars/Install.py

From 8a53c66bef09db133c4800615c4e9e7f1901ed44 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 01:10:49 -0400
Subject: [PATCH 229/247] refactor. add LammpsWrapper class to hide plugin
 defines and interface changes.

---
 tools/lammps-gui/CMakeLists.txt    |   3 +-
 tools/lammps-gui/lammpsgui.cpp     | 211 ++++++++++-------------------
 tools/lammps-gui/lammpsgui.h       |  12 +-
 tools/lammps-gui/lammpsrunner.cpp  |  44 ------
 tools/lammps-gui/lammpsrunner.h    |  18 ++-
 tools/lammps-gui/lammpswrapper.cpp | 185 +++++++++++++++++++++++++
 tools/lammps-gui/lammpswrapper.h   |  49 +++++++
 7 files changed, 327 insertions(+), 195 deletions(-)
 delete mode 100644 tools/lammps-gui/lammpsrunner.cpp
 create mode 100644 tools/lammps-gui/lammpswrapper.cpp
 create mode 100644 tools/lammps-gui/lammpswrapper.h

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index fb0b9ad0e8..ebefd99d03 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -76,8 +76,9 @@ set(PROJECT_SOURCES
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui
-  lammpsrunner.cpp
   lammpsrunner.h
+  lammpswrapper.cpp
+  lammpswrapper.h
   preferences.cpp
   preferences.h
   stdcapture.cpp
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 4e91971edd..dabc5f60df 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -20,6 +20,7 @@
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
+#include <QCoreApplication>
 #include <QDesktopServices>
 #include <QFileDialog>
 #include <QFileInfo>
@@ -28,21 +29,17 @@
 #include <QMessageBox>
 #include <QPlainTextEdit>
 #include <QProgressBar>
+#include <QSettings>
 #include <QShortcut>
 #include <QStatusBar>
 #include <QTextStream>
+#include <QThread>
 #include <QTimer>
 #include <QUrl>
 
 #include <cstring>
 #include <string>
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-#include "liblammpsplugin.h"
-#else
-#include "library.h"
-#endif
-
 #if defined(_OPENMP)
 #include <cstdlib>
 #include <omp.h>
@@ -54,6 +51,8 @@
 #include <unistd.h>
 #endif
 
+static const QString blank(" ");
+
 // duplicate string
 static char *mystrdup(const std::string &text)
 {
@@ -65,8 +64,7 @@ static char *mystrdup(const std::string &text)
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr),
-    dirstatus(nullptr), progress(nullptr), prefdialog(nullptr), lammps_handle(nullptr),
-    plugin_handle(nullptr), plugin_path(nullptr), is_running(false)
+    dirstatus(nullptr), progress(nullptr), prefdialog(nullptr)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -77,9 +75,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     current_dir = QDir(".").absolutePath();
     recent_files.clear();
 
+    QCoreApplication::setOrganizationName("The LAMMPS Developers");
+    QCoreApplication::setOrganizationDomain("lammps.org");
+    QCoreApplication::setApplicationName("LAMMPS GUI");
+
+    // restorge and initialize settings
+    QSettings settings;
+
 #if defined(_OPENMP)
     // use maximum number of available threads unless OMP_NUM_THREADS was set
-    nthreads = omp_get_max_threads();
+    nthreads = settings.value("nthreads", omp_get_max_threads()).toInt();
 #if _WIN32
     if (!getenv("OMP_NUM_THREADS")) {
         _putenv_s("OMP_NUM_THREADS", std::to_string(nthreads).c_str());
@@ -88,7 +93,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     setenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str(), 0);
 #endif
 #else
-    nthreads = 1;
+    nthreads = settings.value("nthreads", 1).toInt();
 #endif
 
     const char *tmpdir = getenv("TMPDIR");
@@ -100,14 +105,14 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
 #else
     if (!tmpdir) tmpdir = "/tmp";
 #endif
-    temp_dir = tmpdir;
+    settings.setValue("tempdir", QString(tmpdir));
 
     lammps_args.clear();
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
     lammps_args.push_back(mystrdup("none"));
-    lammps_args.push_back(mystrdup("-suffix"));
-    lammps_args.push_back(mystrdup("omp"));
+    //    lammps_args.push_back(mystrdup("-suffix"));
+    //    lammps_args.push_back(mystrdup("omp"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)
@@ -158,24 +163,24 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     dirstatus->show();
     ui->statusbar->addWidget(progress);
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *lammps = nullptr;
-    for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib",
-                               "./liblammps.dylib", "liblammps.dll"}) {
-        if (!lammps) lammps = liblammpsplugin_load(libfile);
-        if (lammps) {
+    plugin_path.clear();
+    std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString();
+    for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib",
+                                "./liblammps.dylib", "liblammps.dll"}) {
+        if (lammps.load_lib(libfile)) {
             plugin_path = libfile;
+            settings.setValue("plugin_path", QString(libfile));
             break;
         }
     }
-    bool do_exit = !lammps || (lammps && lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION);
-    if (!lammps) QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
-    if (lammps && (lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION))
-        QMessageBox::critical(this, "Warning",
-                              "ERROR: LAMMPS lib plugin ABI version does not match");
-    plugin_handle = lammps;
-    if (do_exit) exit(1);
-#endif
+
+    if (plugin_path.empty()) {
+        // none of the plugin paths could load, remove key
+        settings.remove("plugin_path");
+        QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
+        // QCoreApplication::quit();
+        exit(1);
+    }
 
     if (filename) {
         open_file(filename);
@@ -200,12 +205,7 @@ void LammpsGui::new_document()
     current_file.clear();
     ui->textEdit->document()->setPlainText(QString());
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->close(lammps_handle);
-#else
-    if (lammps_handle) lammps_close(lammps_handle);
-#endif
-    lammps_handle = nullptr;
+    lammps.close();
     setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
 }
 
@@ -300,22 +300,9 @@ void LammpsGui::save_as()
 
 void LammpsGui::quit()
 {
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    if (lammps_handle) {
-        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
-        lammps->close(lammps_handle);
-        lammps->mpi_finalize();
-        lammps->kokkos_finalize();
-        lammps->python_finalize();
-    }
-#else
-    if (lammps_handle) {
-        lammps_close(lammps_handle);
-        lammps_mpi_finalize();
-        lammps_kokkos_finalize();
-        lammps_python_finalize();
-    }
-#endif
+    lammps.close();
+    lammps.finalize();
+
     if (ui->textEdit->document()->isModified()) {
         QMessageBox msg;
         msg.setWindowTitle("Unsaved Changes");
@@ -374,11 +361,7 @@ void LammpsGui::redo()
 
 void LammpsGui::stop_run()
 {
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
-#else
-    lammps_force_timeout(lammps_handle);
-#endif
+    lammps.force_timeout();
 }
 
 void LammpsGui::logupdate()
@@ -386,22 +369,12 @@ void LammpsGui::logupdate()
     double t_elapsed, t_remain, t_total;
     int completed = 1000;
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
-    if (lammps->is_running(lammps_handle)) {
-        t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
-        t_remain  = lammps->get_thermo(lammps_handle, "cpuremain");
+    if (is_running) {
+        t_elapsed = lammps.get_thermo("cpu");
+        t_remain  = lammps.get_thermo("cpuremain");
         t_total   = t_elapsed + t_remain + 1.0e-10;
         completed = t_elapsed / t_total * 1000.0;
     }
-#else
-    if (lammps_is_running(lammps_handle)) {
-        t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
-        t_remain  = lammps_get_thermo(lammps_handle, "cpuremain");
-        t_total   = t_elapsed + t_remain + 1.0e-10;
-        completed = t_elapsed / t_total * 1000.0;
-    }
-#endif
 
     progress->setValue(completed);
     if (logwindow) {
@@ -440,18 +413,10 @@ void LammpsGui::run_done()
     constexpr int BUFLEN = 1024;
     char errorbuf[BUFLEN];
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
-    if (lammps->has_error(lammps_handle)) {
-        lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+    if (lammps.has_error()) {
+        lammps.get_last_error_message(errorbuf, BUFLEN);
         success = false;
     }
-#else
-    if (lammps_has_error(lammps_handle)) {
-        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
-        success = false;
-    }
-#endif
 
     if (success) {
         status->setText("Ready.");
@@ -460,7 +425,6 @@ void LammpsGui::run_done()
         QMessageBox::critical(this, "LAMMPS-GUI Error",
                               QString("Error running LAMMPS:\n\n") + errorbuf);
     }
-    is_running = false;
     progress->hide();
     dirstatus->show();
 }
@@ -473,7 +437,7 @@ void LammpsGui::run_buffer()
     status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads));
     status->repaint();
     start_lammps();
-    if (!lammps_handle) return;
+    if (!lammps.is_open()) return;
     clear();
     capturer->BeginCapture();
 
@@ -481,7 +445,7 @@ void LammpsGui::run_buffer()
     is_running  = true;
 
     LammpsRunner *runner = new LammpsRunner(this);
-    runner->setup_run(lammps_handle, input, plugin_handle);
+    runner->setup_run(&lammps, input);
     connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
     connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater);
     runner->start();
@@ -516,43 +480,39 @@ void LammpsGui::run_buffer()
 void LammpsGui::view_image()
 {
     // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
-    if (!is_running) {
+    if (!lammps.is_running()) {
         start_lammps();
-        int box = 0;
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-        box = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, "box_exists");
-#else
-        box = lammps_extract_setting(lammps_handle, "box_exist");
-#endif
-        if (!box) {
+        if (!lammps.extract_setting("box_exists")) {
             QMessageBox::warning(this, "ImageViewer Error",
                                  "Cannot create snapshot image without a system box");
             return;
         }
 
-        std::string dumpcmd = "write_dump all image '";
-        QString dumpfile    = temp_dir;
+        QSettings settings;
+        QString dumpcmd  = "write_dump all image ";
+        QString dumpfile = settings.value("tempdir").toString();
 #if defined(_WIN32)
         dumpfile += '\\';
 #else
         dumpfile += '/';
 #endif
         dumpfile += current_file + ".ppm";
+        dumpcmd += dumpfile;
 
-        dumpcmd += dumpfile.toStdString() + "' type type size 800 600";
+        settings.beginGroup("snapshot");
+        dumpcmd += blank + settings.value("color", "type").toString();
+        dumpcmd += blank + settings.value("diameter", "type").toString();
+        dumpcmd += QString(" size ") + settings.value("xsize", "800").toString();
+        dumpcmd += blank + settings.value("ysize", "600").toString();
+        dumpcmd += QString(" zoom ") + settings.value("zoom", "1.0").toString();
+        settings.endGroup();
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, dumpcmd.c_str());
-#else
-        lammps_command(lammps_handle, dumpcmd.c_str());
-#endif
+        lammps.command(dumpcmd.toLocal8Bit());
         imagewindow = new ImageViewer(dumpfile);
-#if 0
 #if defined(_WIN32)
         _unlink(dumpfile.toLocal8Bit());
 #else
         unlink(dumpfile.toLocal8Bit());
-#endif
 #endif
     } else {
         QMessageBox::warning(this, "ImageViewer Error",
@@ -564,39 +524,29 @@ void LammpsGui::view_image()
 
 void LammpsGui::clear()
 {
-    if (lammps_handle) {
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, "clear");
-#else
-        lammps_command(lammps_handle, "clear");
-#endif
-    }
+    if (!lammps.is_open()) lammps.command("clear");
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
 void LammpsGui::about()
 {
     std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    version += " - LAMMPS linked dynamically";
-    if (plugin_path) {
-        version += " from file ";
-        version += plugin_path;
+    if (lammps.has_plugin()) {
+        version += " - LAMMPS linked dynamically";
+        if (!plugin_path.empty()) {
+            version += " from file ";
+            version += plugin_path;
+        }
+    } else {
+        version += " - LAMMPS linked statically";
     }
-#else
-    version += " - LAMMPS linked statically";
-#endif
     std::string info = "LAMMPS is currently running. LAMMPS config info not available.";
 
     // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
-    if (!is_running) {
+    if (!lammps.is_running()) {
         start_lammps();
         capturer->BeginCapture();
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-        ((liblammpsplugin_t *)plugin_handle)->commands(lammps_handle, "info config");
-#else
-        lammps_command(lammps_handle, "info config");
-#endif
+        lammps.command("info config");
         capturer->EndCapture();
         info       = capturer->GetCapture();
         auto start = info.find("LAMMPS version:");
@@ -675,33 +625,18 @@ void LammpsGui::preferences()
 void LammpsGui::start_lammps()
 {
     char **args = lammps_args.data();
-    int nargs   = lammps_args.size();
+    int narg    = lammps_args.size();
 
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-    liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+    lammps.open(narg, args);
 
-    // Create LAMMPS instance if not already present
-    if (!lammps_handle) lammps_handle = lammps->open_no_mpi(nargs, args, nullptr);
-    if (lammps->has_error(lammps_handle)) {
+    if (lammps.has_error()) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];
-        lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
+        lammps.get_last_error_message(errorbuf, BUFLEN);
 
         QMessageBox::critical(this, "LAMMPS-GUI Error",
                               QString("Error launching LAMMPS:\n\n") + errorbuf);
     }
-#else
-    // Create LAMMPS instance if not already present
-    if (!lammps_handle) lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
-    if (lammps_has_error(lammps_handle)) {
-        constexpr int BUFLEN = 1024;
-        char errorbuf[BUFLEN];
-        lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
-
-        QMessageBox::critical(this, "LAMMPS-GUI Error",
-                              QString("Error launching LAMMPS:\n\n") + errorbuf);
-    }
-#endif
 }
 
 // Local Variables:
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 2c45cb3212..01ab3d0c33 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -15,9 +15,13 @@
 #define LAMMPSGUI_H
 
 #include <QMainWindow>
+
+#include <QList>
 #include <QString>
 #include <vector>
 
+#include "lammpswrapper.h"
+
 // forward declarations
 
 QT_BEGIN_NAMESPACE
@@ -87,13 +91,11 @@ private:
 
     QString current_file;
     QString current_dir;
-    QString temp_dir;
-    void *lammps_handle;
-    void *plugin_handle;
-    const char *plugin_path;
+    LammpsWrapper lammps;
+    std::string plugin_path;
     bool is_running;
     int nthreads;
-    std::vector<char *> recent_files;
+    QList<QString> recent_files;
     std::vector<char *> lammps_args;
 };
 
diff --git a/tools/lammps-gui/lammpsrunner.cpp b/tools/lammps-gui/lammpsrunner.cpp
deleted file mode 100644
index 1b078d67bf..0000000000
--- a/tools/lammps-gui/lammpsrunner.cpp
+++ /dev/null
@@ -1,44 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-   ------------------------------------------------------------------------- */
-
-#include "lammpsrunner.h"
-
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-#include "liblammpsplugin.h"
-#else
-#include "library.h"
-#endif
-
-#include <cstdio>
-
-LammpsRunner::LammpsRunner(QObject *parent) :
-    QThread(parent), handle(nullptr), plugin(nullptr), input(nullptr)
-{
-}
-
-void LammpsRunner::run()
-{
-    if (handle) {
-#if defined(LAMMPS_GUI_USE_PLUGIN)
-        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin;
-        lammps->commands_string(handle, input);
-#else
-        lammps_commands_string(handle, input);
-#endif
-    }
-    emit resultReady();
-}
-
-// Local Variables:
-// c-basic-offset: 4
-// End:
diff --git a/tools/lammps-gui/lammpsrunner.h b/tools/lammps-gui/lammpsrunner.h
index 57c20226e8..ea3eaab9a6 100644
--- a/tools/lammps-gui/lammpsrunner.h
+++ b/tools/lammps-gui/lammpsrunner.h
@@ -20,17 +20,21 @@ class LammpsRunner : public QThread {
     Q_OBJECT
 
 public:
-    LammpsRunner(QObject *parent = nullptr);
+    LammpsRunner(QObject *parent = nullptr)  : QThread(parent), lammps(nullptr), input(nullptr) {}
     ~LammpsRunner() = default;
 
-    // execute LAMMPS run in runner thread
-    void run() override;
+public:
+    // execute LAMMPS in runner thread
+    void run() override
+    {
+        lammps->commands_string(input);
+        emit resultReady();
+    }
 
     // transfer info to worker thread
-    void setup_run(void *_handle, const char *_input, void *_plugin = nullptr)
+    void setup_run(LammpsWrapper *_lammps, const char *_input)
     {
-        handle = _handle;
-        plugin = _plugin;
+        lammps = _lammps;
         input  = _input;
     }
 
@@ -38,7 +42,7 @@ signals:
     void resultReady();
 
 private:
-    void *handle, *plugin;
+    LammpsWrapper *lammps;
     const char *input;
 };
 
diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
new file mode 100644
index 0000000000..a03b47de1f
--- /dev/null
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -0,0 +1,185 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammpswrapper.h"
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+#include "liblammpsplugin.h"
+#else
+#include "library.h"
+#endif
+
+LammpsWrapper::LammpsWrapper() :
+    lammps_handle(nullptr), plugin_handle(nullptr)
+{
+}
+
+void LammpsWrapper::open(int narg, char **args)
+{
+    if (!lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        lammps_handle = ((liblammpsplugin_t *)plugin_handle)->open_no_mpi(narg, args, nullptr);
+#else
+        lammps_handle = lammps_open_no_mpi(narg, args, nullptr);
+#endif
+    }
+}
+
+int LammpsWrapper::extract_setting(const char *keyword)
+{
+    int val = 0;
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        val = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, keyword);
+#else
+        val = lammps_extract_setting(lammps_handle, keyword);
+#endif
+    }
+    return val;
+}
+
+double LammpsWrapper::get_thermo(const char *keyword)
+{
+    double val = 0.0;
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        val = ((liblammpsplugin_t *)plugin_handle)->get_thermo(lammps_handle, keyword);
+#else
+        val = lammps_get_thermo(lammps_handle, keyword);
+#endif
+    }
+    return val;
+}
+
+bool LammpsWrapper::is_running()
+{
+    int val = 0;
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        val = ((liblammpsplugin_t *)plugin_handle)->is_running(lammps_handle);
+#else
+        val = lammps_is_running(lammps_handle);
+#endif
+    }
+    return val != 0;
+}
+
+void LammpsWrapper::command(const char *input)
+{
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, input);
+#else
+        lammps_command(lammps_handle, input);
+#endif
+    }
+}
+
+void LammpsWrapper::commands_string(const char *input)
+{
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ((liblammpsplugin_t *)plugin_handle)->commands_string(lammps_handle, input);
+#else
+        lammps_commands_string(lammps_handle, input);
+#endif
+    }
+}
+
+// may be called with null handle. returns global error then.
+bool LammpsWrapper::has_error() const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->has_error(lammps_handle) != 0;
+#else
+    return lammps_has_error(lammps_handle) != 0;
+#endif
+}
+
+int LammpsWrapper::get_last_error_message(char *buf, int buflen)
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->get_last_error_message(lammps_handle, buf, buflen);
+#else
+    return lammps_get_last_error_message(lammps_handle, buf, buflen);
+#endif
+}
+
+void LammpsWrapper::force_timeout()
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
+#else
+    lammps_force_timeout(lammps_handle);
+#endif
+}
+
+void LammpsWrapper::close()
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->close(lammps_handle);
+#else
+    if (lammps_handle) lammps_close(lammps_handle);
+#endif
+    lammps_handle = nullptr;
+}
+
+void LammpsWrapper::finalize()
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    if (lammps_handle) {
+        liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
+        lammps->close(lammps_handle);
+        lammps->mpi_finalize();
+        lammps->kokkos_finalize();
+        lammps->python_finalize();
+    }
+#else
+    if (lammps_handle) {
+        lammps_close(lammps_handle);
+        lammps_mpi_finalize();
+        lammps_kokkos_finalize();
+        lammps_python_finalize();
+    }
+#endif
+}
+
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+bool LammpsWrapper::has_plugin() const
+{
+    return true;
+}
+
+bool LammpsWrapper::load_lib(const char *libfile)
+{
+    if (plugin_handle) liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
+    plugin_handle = liblammpsplugin_load(libfile);
+    if (!plugin_handle) return false;
+    if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) return false;
+    return true;
+}
+#else
+bool LammpsWrapper::has_plugin() const
+{
+    return false;
+}
+
+bool LammpsWrapper::load_lib(const char *)
+{
+    return true;
+}
+#endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/lammpswrapper.h b/tools/lammps-gui/lammpswrapper.h
new file mode 100644
index 0000000000..858cc12e34
--- /dev/null
+++ b/tools/lammps-gui/lammpswrapper.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LAMMPSWRAPPER_H
+#define LAMMPSWRAPPER_H
+
+class LammpsWrapper {
+public:
+    LammpsWrapper();
+
+public:
+    void open(int nargs, char **args);
+    void close();
+    void finalize();
+
+    void command(const char *);
+    void commands_string(const char *);
+
+    void force_timeout();
+
+    int extract_setting(const char *keyword);
+    double get_thermo(const char *keyword);
+    bool is_open() const { return lammps_handle != nullptr; }
+    bool is_running();
+    bool has_error() const;
+    int get_last_error_message(char *errorbuf, int buflen);
+
+    bool load_lib(const char *lammpslib);
+    bool has_plugin() const;
+
+private:
+    void *lammps_handle;
+    void *plugin_handle;
+};
+#endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

From c99d0f545268b00809dc7943487e1312a06c8c45 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 04:58:38 -0400
Subject: [PATCH 230/247] cmake cleanups

---
 cmake/presets/macos-multiarch.cmake |  4 ++--
 tools/lammps-gui/CMakeLists.txt     | 18 ++++++++++++------
 2 files changed, 14 insertions(+), 8 deletions(-)

diff --git a/cmake/presets/macos-multiarch.cmake b/cmake/presets/macos-multiarch.cmake
index 09006e9958..58ef013f68 100644
--- a/cmake/presets/macos-multiarch.cmake
+++ b/cmake/presets/macos-multiarch.cmake
@@ -1,4 +1,4 @@
-# preset that will build portable multi-arch binaries on macOS without MPI and OpenMP
+# preset that will build portable multi-arch binaries on macOS without MPI
 
 set(CMAKE_OSX_ARCHITECTURES "arm64;x86_64" CACHE STRING "" FORCE)
 set(CMAKE_OSX_DEPLOYMENT_TARGET 11.0 CACHE STRING "" FORCE)
@@ -10,5 +10,5 @@ set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
 
 set(BUILD_MPI FALSE CACHE BOOL "" FORCE)
-set(BUILD_OMP FALSE CACHE BOOL "" FORCE)
 set(BUILD_SHARED_LIBS FALSE CACHE BOOL "" FORCE)
+set(LAMMPS_EXCEPTIONS TRUE CACHE BOOL "" FORCE)
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index ebefd99d03..b942b6c8b8 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -9,13 +9,15 @@ set(CMAKE_AUTORCC ON)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-# checks
 option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF)
+mark_as_advanced(LAMMPS_GUI_USE_PLUGIN)
+
+# checks
 if(NOT LAMMPS_EXCEPTIONS)
   message(FATAL_ERROR "Must enable LAMMPS_EXCEPTIONS for building the LAMMPS GUI")
 endif()
 if(BUILD_MPI)
-  message(FATAL_ERROR "Must disable BUILD_MPI or building the LAMMPS GUI")
+  message(FATAL_ERROR "Must disable BUILD_MPI for building the LAMMPS GUI")
 endif()
 
 # when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
@@ -62,7 +64,8 @@ if(LAMMPS_GUI_USE_PLUGIN)
   set(PLUGIN_LOADER_SRC ${LAMMPS_PLUGINLIB_DIR}/liblammpsplugin.c)
 endif()
 
-find_package(Qt5 REQUIRED COMPONENTS Widgets)
+# we require Qt 5 and at least version 5.12 at that.
+find_package(Qt5 5.12 REQUIRED COMPONENTS Widgets)
 
 set(PROJECT_SOURCES
   main.cpp
@@ -72,13 +75,13 @@ set(PROJECT_SOURCES
   highlighter.h
   imageviewer.cpp
   imageviewer.h
-  linenumberarea.h
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui
   lammpsrunner.h
   lammpswrapper.cpp
   lammpswrapper.h
+  linenumberarea.h
   preferences.cpp
   preferences.h
   stdcapture.cpp
@@ -97,6 +100,7 @@ add_executable(lammps-gui
   ${PROJECT_SOURCES}
 )
 
+# compilation settings
 if(LAMMPS_GUI_USE_PLUGIN)
   target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_USE_PLUGIN)
   target_include_directories(lammps-gui PRIVATE ${LAMMPS_PLUGINLIB_DIR})
@@ -112,6 +116,7 @@ if(BUILD_OMP)
   target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)
 endif()
 
+# when compiling on macOS, create an "app bundle"
 if(APPLE)
   set_target_properties(lammps-gui PROPERTIES
     MACOSX_BUNDLE_INFO_PLIST ${LAMMPS_DIR}/cmake/packaging/MacOSXBundleInfo.plist.in
@@ -121,7 +126,7 @@ if(APPLE)
     MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2023, The LAMMPS Developers"
     MACOSX_BUNDLE TRUE
   )
-  # additional steps to populate the bundle tree and create the .dmg image file
+  # additional targets to populate the bundle tree and create the .dmg image file
   set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents)
   add_custom_target(complete-bundle
     ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
@@ -154,6 +159,7 @@ if(APPLE)
     BYPRODUCT LAMMPS-macOS-multiarch.dmg
     WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
   )
+  # settings or building on Windows with Visual Studio
 elseif(MSVC)
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(FILES $<TARGET_RUNTIME_DLLS:lammps-gui> TYPE BIN)
@@ -165,7 +171,7 @@ elseif(MSVC)
   set(VC_INIT "${VC_BASE_DIR}/Auxiliary/Build/vcvarsall.bat")
   get_filename_component(QT5_BIN_DIR "${Qt5Core_DIR}/../../../bin" ABSOLUTE)
   get_filename_component(INSTNAME ${CMAKE_INSTALL_PREFIX} NAME)
-  install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\"                  -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)")
+  install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\" -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)")
 elseif(CMAKE_SYSTEM_NAME STREQUAL "Linux")
   install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
   install(CODE [[

From c918bdeb072935adf856efc3aee1fc5d8890346f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 05:25:24 -0400
Subject: [PATCH 231/247] fix a couple of bugs that would hang the app waiting
 for log output

---
 tools/lammps-gui/lammpsgui.cpp  | 6 +++---
 tools/lammps-gui/lammpsrunner.h | 3 ++-
 2 files changed, 5 insertions(+), 4 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index dabc5f60df..904cab796f 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -369,7 +369,7 @@ void LammpsGui::logupdate()
     double t_elapsed, t_remain, t_total;
     int completed = 1000;
 
-    if (is_running) {
+    if (lammps.is_running()) {
         t_elapsed = lammps.get_thermo("cpu");
         t_remain  = lammps.get_thermo("cpuremain");
         t_total   = t_elapsed + t_remain + 1.0e-10;
@@ -441,7 +441,8 @@ void LammpsGui::run_buffer()
     clear();
     capturer->BeginCapture();
 
-    char *input = mystrdup(ui->textEdit->toPlainText().toStdString());
+    // always add final newline since the text edit widget does not
+    char *input = mystrdup(ui->textEdit->toPlainText().toStdString() + "\n");
     is_running  = true;
 
     LammpsRunner *runner = new LammpsRunner(this);
@@ -524,7 +525,6 @@ void LammpsGui::view_image()
 
 void LammpsGui::clear()
 {
-    if (!lammps.is_open()) lammps.command("clear");
     ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
 }
 
diff --git a/tools/lammps-gui/lammpsrunner.h b/tools/lammps-gui/lammpsrunner.h
index ea3eaab9a6..241e5dcc55 100644
--- a/tools/lammps-gui/lammpsrunner.h
+++ b/tools/lammps-gui/lammpsrunner.h
@@ -20,13 +20,14 @@ class LammpsRunner : public QThread {
     Q_OBJECT
 
 public:
-    LammpsRunner(QObject *parent = nullptr)  : QThread(parent), lammps(nullptr), input(nullptr) {}
+    LammpsRunner(QObject *parent = nullptr) : QThread(parent), lammps(nullptr), input(nullptr) {}
     ~LammpsRunner() = default;
 
 public:
     // execute LAMMPS in runner thread
     void run() override
     {
+        lammps->command("clear");
         lammps->commands_string(input);
         emit resultReady();
     }

From 56b50d6580e21699b4ff8d24ad53da5fcec20413 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 05:37:56 -0400
Subject: [PATCH 232/247] ensure final newline when saving to file

---
 tools/lammps-gui/lammpsgui.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 904cab796f..19d4c13dbf 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -278,6 +278,7 @@ void LammpsGui::write_file(const QString &fileName)
     QTextStream out(&file);
     QString text = ui->textEdit->toPlainText();
     out << text;
+    if (text.back().toLatin1() != '\n') out << "\n"; // add final newline if missing
     file.close();
     dirstatus->setText(QString(" Directory: ") + current_dir);
     ui->textEdit->document()->setModified(false);

From dfb614bd422af082527139cd41dfb1a387b0fe11 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 05:40:56 -0400
Subject: [PATCH 233/247] fix memory leak

---
 tools/lammps-gui/lammpsrunner.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/lammps-gui/lammpsrunner.h b/tools/lammps-gui/lammpsrunner.h
index 241e5dcc55..a8cd6a1502 100644
--- a/tools/lammps-gui/lammpsrunner.h
+++ b/tools/lammps-gui/lammpsrunner.h
@@ -29,6 +29,7 @@ public:
     {
         lammps->command("clear");
         lammps->commands_string(input);
+        delete[] input;
         emit resultReady();
     }
 

From 2711917a6e955c27d1c3e5f1e3abb0f6ebe71045 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 07:01:30 -0400
Subject: [PATCH 234/247] grammar

---
 src/thermo.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index 206b0f1ea7..88ceb27f87 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1228,13 +1228,13 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   } else if (word == "elapsed") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword elapsed cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword elapsed cannot be used between runs");
     compute_elapsed();
     dvalue = bivalue;
 
   } else if (word == "elaplong") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword elaplong cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword elaplong cannot be used between runs");
     compute_elapsed_long();
     dvalue = bivalue;
 
@@ -1246,22 +1246,22 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
 
   } else if (word == "cpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cpu cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword cpu cannot be used between runs");
     compute_cpu();
 
   } else if (word == "tpcpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword tpcpu cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword tpcpu cannot be used between runs");
     compute_tpcpu();
 
   } else if (word == "spcpu") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword spcpu cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword spcpu cannot be used between runs");
     compute_spcpu();
 
   } else if (word == "cpuremain") {
     if (update->whichflag == 0)
-      error->all(FLERR, "This variable thermo keyword cpuremain cannot be used between runs");
+      error->all(FLERR, "The variable thermo keyword cpuremain cannot be used between runs");
     compute_cpuremain();
 
   } else if (word == "part") {

From dfcd3f945e94627a4c77d4ec3644ebad12b559b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 07:02:20 -0400
Subject: [PATCH 235/247] first pieces of preferences dialog

---
 tools/lammps-gui/lammpsgui.cpp     |  5 +-
 tools/lammps-gui/lammpswrapper.cpp | 11 ++---
 tools/lammps-gui/preferences.cpp   | 78 +++++++++++++++++++++++++++++-
 tools/lammps-gui/preferences.h     | 38 ++++++++++++++-
 4 files changed, 119 insertions(+), 13 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 19d4c13dbf..d5f5af16c3 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -69,7 +69,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
     highlighter = new Highlighter(ui->textEdit->document());
-    prefdialog  = new Preferences(this);
     capturer    = new StdCapture;
     current_file.clear();
     current_dir = QDir(".").absolutePath();
@@ -619,8 +618,8 @@ void LammpsGui::manual()
 
 void LammpsGui::preferences()
 {
-    QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
-    QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
+    Preferences prefs(&lammps);
+    prefs.exec();
 }
 
 void LammpsGui::start_lammps()
diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
index a03b47de1f..361a69c784 100644
--- a/tools/lammps-gui/lammpswrapper.cpp
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -19,10 +19,7 @@
 #include "library.h"
 #endif
 
-LammpsWrapper::LammpsWrapper() :
-    lammps_handle(nullptr), plugin_handle(nullptr)
-{
-}
+LammpsWrapper::LammpsWrapper() : lammps_handle(nullptr), plugin_handle(nullptr) {}
 
 void LammpsWrapper::open(int narg, char **args)
 {
@@ -42,7 +39,7 @@ int LammpsWrapper::extract_setting(const char *keyword)
 #if defined(LAMMPS_GUI_USE_PLUGIN)
         val = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, keyword);
 #else
-        val = lammps_extract_setting(lammps_handle, keyword);
+        val           = lammps_extract_setting(lammps_handle, keyword);
 #endif
     }
     return val;
@@ -55,7 +52,7 @@ double LammpsWrapper::get_thermo(const char *keyword)
 #if defined(LAMMPS_GUI_USE_PLUGIN)
         val = ((liblammpsplugin_t *)plugin_handle)->get_thermo(lammps_handle, keyword);
 #else
-        val = lammps_get_thermo(lammps_handle, keyword);
+        val           = lammps_get_thermo(lammps_handle, keyword);
 #endif
     }
     return val;
@@ -68,7 +65,7 @@ bool LammpsWrapper::is_running()
 #if defined(LAMMPS_GUI_USE_PLUGIN)
         val = ((liblammpsplugin_t *)plugin_handle)->is_running(lammps_handle);
 #else
-        val = lammps_is_running(lammps_handle);
+        val           = lammps_is_running(lammps_handle);
 #endif
     }
     return val != 0;
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index d29fcd6d1b..9992937052 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -14,6 +14,82 @@
 #include "preferences.h"
 
 #include <QDialogButtonBox>
+#include <QGroupBox>
+#include <QLabel>
+#include <QLineEdit>
+#include <QRadioButton>
+#include <QSettings>
 #include <QTabWidget>
+#include <QVBoxLayout>
 
-Preferences::Preferences(QWidget *parent) : QDialog(parent) {}
+#include "lammpswrapper.h"
+
+Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
+    QDialog(parent), tabWidget(new QTabWidget),
+    buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok)), settings(new QSettings), lammps(_lammps)
+{
+    tabWidget->addTab(new AcceleratorTab(settings, lammps), "Accelerators");
+    tabWidget->addTab(new SnapshotTab(settings), "Snapshot Image");
+
+    connect(buttonBox, &QDialogButtonBox::accepted, this, &QDialog::accept);
+
+    auto *layout = new QVBoxLayout;
+    layout->addWidget(tabWidget);
+    layout->addWidget(buttonBox);
+    setLayout(layout);
+    setWindowTitle("LAMMPS-GUI - Preferences");
+    resize(400, 320);
+}
+
+Preferences::~Preferences()
+{
+    delete buttonBox;
+    delete tabWidget;
+    delete settings;
+}
+
+AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
+    QWidget(parent), settings(_settings), lammps(_lammps)
+{
+    QGroupBox *accelerator = new QGroupBox("Choose Accelerator");
+    QRadioButton *none     = new QRadioButton("&None");
+    QRadioButton *kokkos   = new QRadioButton("&Kokkos");
+    QRadioButton *intel    = new QRadioButton("&Intel");
+    QRadioButton *openmp   = new QRadioButton("&OpenMP");
+    QRadioButton *opt      = new QRadioButton("O&pt");
+
+    none->setChecked(true);
+    QVBoxLayout *layout = new QVBoxLayout;
+    layout->addWidget(none);
+    layout->addWidget(kokkos);
+    layout->addWidget(intel);
+    layout->addWidget(openmp);
+    layout->addWidget(opt);
+    layout->addStretch(1);
+    setLayout(layout);
+}
+
+SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
+    QWidget(parent), settings(_settings)
+{
+    QGridLayout *grid = new QGridLayout;
+
+    QLabel *xsize   = new QLabel("Image width:");
+    QLabel *ysize   = new QLabel("Image height:");
+    QLabel *zoom    = new QLabel("Zoom factor:");
+    QLineEdit *xval = new QLineEdit(settings->value("xsize", "800").toString());
+    QLineEdit *yval = new QLineEdit(settings->value("ysize", "600").toString());
+    QLineEdit *zval = new QLineEdit(settings->value("zoom", "1.0").toString());
+
+    grid->addWidget(xsize, 0, 0);
+    grid->addWidget(ysize, 1, 0);
+    grid->addWidget(zoom, 2, 0);
+    grid->addWidget(xval, 0, 1);
+    grid->addWidget(yval, 1, 1);
+    grid->addWidget(zval, 2, 1);
+    setLayout(grid);
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
index cc15d62ded..4e9117b791 100644
--- a/tools/lammps-gui/preferences.h
+++ b/tools/lammps-gui/preferences.h
@@ -16,17 +16,51 @@
 
 #include <QDialog>
 
-class QTabWidget;
 class QDialogButtonBox;
+class QSettings;
+class QTabWidget;
+class LammpsWrapper;
 
 class Preferences : public QDialog {
     Q_OBJECT
 
 public:
-    explicit Preferences(QWidget *parent = nullptr);
+    explicit Preferences(LammpsWrapper *lammps, QWidget *parent = nullptr);
+    ~Preferences() override;
 
 private:
     QTabWidget *tabWidget;
     QDialogButtonBox *buttonBox;
+    QSettings *settings;
+    LammpsWrapper *lammps;
 };
+
+// individual tabs
+
+class AcceleratorTab : public QWidget {
+    Q_OBJECT
+
+public:
+    explicit AcceleratorTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
+    enum { None, Intel, Kokkos, OpenMP, Opt };
+
+private:
+    QSettings *settings;
+    LammpsWrapper *lammps;
+};
+
+class SnapshotTab : public QWidget {
+    Q_OBJECT
+
+public:
+    explicit SnapshotTab(QSettings *settings, QWidget *parent = nullptr);
+
+private:
+    QSettings *settings;
+};
+
 #endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

From e493519c1241a31e0e7f1c1a6560f8b95b073779 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 11:05:35 -0400
Subject: [PATCH 236/247] more hotkeys and have Ok/Cancel on preferences dialog
 handled properly

---
 doc/src/Tools.rst                |  8 ++++----
 tools/lammps-gui/lammpsgui.cpp   |  5 ++++-
 tools/lammps-gui/lammpsgui.ui    | 14 +++++++++++---
 tools/lammps-gui/preferences.cpp | 32 ++++++++++++++++++++++++--------
 tools/lammps-gui/preferences.h   |  3 +++
 5 files changed, 46 insertions(+), 16 deletions(-)

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index 2e889f52ec..b20b722bfd 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -724,16 +724,16 @@ instead of Ctrl (aka Control)).
      - Copy text
      - Ctrl+/
      - Stop Active Run
-     -
-     -
+     - Ctrl+P
+     - Preferences
    * - Ctrl+Shift+S
      - Save File As
      - Ctrl+X
      - Cut text
      - Ctrl+I
      - Create Snapshot Image
-     -
-     -
+     - Ctrl+Shift+/
+     - Quick Help
 
 Further editing keybindings `are documented with the Qt documentation
 <https://doc.qt.io/qt-5/qplaintextedit.html#editing-key-bindings>`_.  In
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index d5f5af16c3..066d7ca373 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -619,7 +619,10 @@ void LammpsGui::manual()
 void LammpsGui::preferences()
 {
     Preferences prefs(&lammps);
-    prefs.exec();
+    if (prefs.exec() == QDialog::Accepted) {
+        
+        // extract and apply settings as needed
+    }
 }
 
 void LammpsGui::start_lammps()
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index a307fe2525..92001c2c57 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -281,7 +281,8 @@
   </action>
   <action name="actionImage">
    <property name="icon">
-    <iconset theme="emblem-photos"/>
+    <iconset theme="emblem-photos">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>&amp;View Snapshot</string>
@@ -316,6 +317,9 @@
    <property name="toolTip">
     <string>Quick Help</string>
    </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+/</string>
+   </property>
   </action>
   <action name="actionEdit_Preferences">
    <property name="icon">
@@ -323,12 +327,16 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>Edit &amp;Preferences...</string>
+    <string>&amp;Preferences...</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+P</string>
    </property>
   </action>
   <action name="actionLAMMPS_Manual">
    <property name="icon">
-    <iconset theme="help-browser"/>
+    <iconset theme="help-browser">
+     <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
     <string>LAMMPS &amp;Manual</string>
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 9992937052..7b14b01718 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -14,7 +14,9 @@
 #include "preferences.h"
 
 #include <QDialogButtonBox>
+#include <QDoubleValidator>
 #include <QGroupBox>
+#include <QIntValidator>
 #include <QLabel>
 #include <QLineEdit>
 #include <QRadioButton>
@@ -26,12 +28,14 @@
 
 Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     QDialog(parent), tabWidget(new QTabWidget),
-    buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok)), settings(new QSettings), lammps(_lammps)
+    buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
+    settings(new QSettings), lammps(_lammps)
 {
     tabWidget->addTab(new AcceleratorTab(settings, lammps), "Accelerators");
     tabWidget->addTab(new SnapshotTab(settings), "Snapshot Image");
 
-    connect(buttonBox, &QDialogButtonBox::accepted, this, &QDialog::accept);
+    connect(buttonBox, &QDialogButtonBox::accepted, this, &Preferences::accept);
+    connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
 
     auto *layout = new QVBoxLayout;
     layout->addWidget(tabWidget);
@@ -48,6 +52,13 @@ Preferences::~Preferences()
     delete settings;
 }
 
+void Preferences::accept()
+{
+    // store all data in settings class
+    // and then confirm accepting
+    QDialog::accept();
+}
+
 AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
     QWidget(parent), settings(_settings), lammps(_lammps)
 {
@@ -74,12 +85,17 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
 {
     QGridLayout *grid = new QGridLayout;
 
-    QLabel *xsize   = new QLabel("Image width:");
-    QLabel *ysize   = new QLabel("Image height:");
-    QLabel *zoom    = new QLabel("Zoom factor:");
-    QLineEdit *xval = new QLineEdit(settings->value("xsize", "800").toString());
-    QLineEdit *yval = new QLineEdit(settings->value("ysize", "600").toString());
-    QLineEdit *zval = new QLineEdit(settings->value("zoom", "1.0").toString());
+    auto *xsize = new QLabel("Image width:");
+    auto *ysize = new QLabel("Image height:");
+    auto *zoom  = new QLabel("Zoom factor:");
+    auto *xval  = new QLineEdit(settings->value("xsize", "800").toString());
+    auto *yval  = new QLineEdit(settings->value("ysize", "600").toString());
+    auto *zval  = new QLineEdit(settings->value("zoom", "1.0").toString());
+
+    auto *intval = new QIntValidator(100, 100000, this);
+    xval->setValidator(intval);
+    yval->setValidator(intval);
+    zval->setValidator(new QDoubleValidator(0.01, 100.0, 100, this));
 
     grid->addWidget(xsize, 0, 0);
     grid->addWidget(ysize, 1, 0);
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
index 4e9117b791..1cefb79d43 100644
--- a/tools/lammps-gui/preferences.h
+++ b/tools/lammps-gui/preferences.h
@@ -28,6 +28,9 @@ public:
     explicit Preferences(LammpsWrapper *lammps, QWidget *parent = nullptr);
     ~Preferences() override;
 
+protected slots:
+    void accept() override;
+    
 private:
     QTabWidget *tabWidget;
     QDialogButtonBox *buttonBox;

From 97d406f2ff264f5f26dcd25bfca39e7f172dfb92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 13:53:31 -0400
Subject: [PATCH 237/247] update TODO list with some new ideas

---
 tools/lammps-gui/TODO.md | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 9db35a3fe6..15479066a9 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -13,6 +13,9 @@ LAMMPS-GUI TODO list:
 - add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!)
 
 # Long term ideas
+- write a "wizard" dialog that can be used for beginners to create an input file template for a few typical use scenarios
+- use the "lammps_get_last_thermo" function to get access to thermodynamic data during a run and add plot/graph dialog that can plot one or more of those graphs while the simulation is still running
+- possibly also implement a callback interface, so that external programs can be called after thermo data is updated.
 - support single stepping, i.e. process input line by line (need to detect continuation chars!) with highlighting active line(s)
 - have command text input file in/above status bar where individual commands can be tested. have insert button to copy line into file at the current point
 - support text completion as done with lammps-shell

From 498ca44310249ed147c4d0e0867b9a9eb76c1933 Mon Sep 17 00:00:00 2001
From: Stan Moore <stanmoore1@gmail.com>
Date: Wed, 2 Aug 2023 18:43:54 +0000
Subject: [PATCH 238/247] Add missing path to Kokkos Perlmutter Makefile

---
 src/MAKE/MACHINES/Makefile.perlmutter_kokkos | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MAKE/MACHINES/Makefile.perlmutter_kokkos b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
index 2882fb6260..43162b88dd 100644
--- a/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
+++ b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
@@ -56,7 +56,7 @@ MPI_LIB = -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_cud
 
 FFT_INC = -DFFT_CUFFT
 FFT_PATH = 
-FFT_LIB = -lcufft
+FFT_LIB = ${CRAY_CUDATOOLKIT_POST_LINK_OPTS} -lcufft
 
 # JPEG and/or PNG library
 # see discussion in Section 3.5.4 of manual

From 2808a78822711bb28f2402ba4e2376d6ce65db90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 17:28:34 -0400
Subject: [PATCH 239/247] more updates to preferences dialog and supporting
 code. almost done.

---
 tools/lammps-gui/lammpsgui.cpp     |  60 ++++++++--
 tools/lammps-gui/lammpsgui.h       |   1 -
 tools/lammps-gui/lammpswrapper.cpp |  18 +++
 tools/lammps-gui/lammpswrapper.h   |   2 +
 tools/lammps-gui/preferences.cpp   | 173 +++++++++++++++++++++++++----
 tools/lammps-gui/preferences.h     |  14 ++-
 6 files changed, 238 insertions(+), 30 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 066d7ca373..0d483ac2d4 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -81,9 +81,11 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     // restorge and initialize settings
     QSettings settings;
 
+    // check and initialize nthreads setting. Default is to use max,
+    // but not override OMP_NUM_THREADS and preferences setting.
 #if defined(_OPENMP)
     // use maximum number of available threads unless OMP_NUM_THREADS was set
-    nthreads = settings.value("nthreads", omp_get_max_threads()).toInt();
+    int nthreads = settings.value("nthreads", omp_get_max_threads()).toInt();
 #if _WIN32
     if (!getenv("OMP_NUM_THREADS")) {
         _putenv_s("OMP_NUM_THREADS", std::to_string(nthreads).c_str());
@@ -92,8 +94,9 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     setenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str(), 0);
 #endif
 #else
-    nthreads = settings.value("nthreads", 1).toInt();
+    int nthreads = settings.value("nthreads", 1).toInt();
 #endif
+    settings.setValue("nthreads", QString::number(nthreads));
 
     const char *tmpdir = getenv("TMPDIR");
     if (!tmpdir) tmpdir = getenv("TMP");
@@ -110,8 +113,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
     lammps_args.push_back(mystrdup("none"));
-    //    lammps_args.push_back(mystrdup("-suffix"));
-    //    lammps_args.push_back(mystrdup("omp"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)
@@ -431,9 +432,11 @@ void LammpsGui::run_done()
 
 void LammpsGui::run_buffer()
 {
+    QSettings settings;
     progress->setValue(0);
     dirstatus->hide();
     progress->show();
+    int nthreads = settings.value("nthreads", 1).toInt();
     status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads));
     status->repaint();
     start_lammps();
@@ -620,18 +623,61 @@ void LammpsGui::preferences()
 {
     Preferences prefs(&lammps);
     if (prefs.exec() == QDialog::Accepted) {
-        
-        // extract and apply settings as needed
+        // must delete LAMMPS instance after setting may be changed so we can apply different
+        // suffixes
+        lammps.close();
     }
 }
 
 void LammpsGui::start_lammps()
 {
+    // temporary extend lammps_args with additional arguments
+    int initial_narg = lammps_args.size();
+    QSettings settings;
+    int nthreads = settings.value("nthreads", 1).toInt();
+    int accel    = settings.value("accelerator", AcceleratorTab::None).toInt();
+    if (accel == AcceleratorTab::Opt) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("opt"));
+    } else if (accel == AcceleratorTab::OpenMP) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("omp"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("omp"));
+        lammps_args.push_back(mystrdup(std::to_string(nthreads)));
+    } else if (accel == AcceleratorTab::Intel) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("intel"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("intel"));
+        lammps_args.push_back(mystrdup(std::to_string(nthreads)));
+    } else if (accel == AcceleratorTab::Gpu) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("gpu"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("gpu"));
+        lammps_args.push_back(mystrdup("0"));
+    }
+
+    if (settings.value("echo", "0").toInt()) {
+        lammps_args.push_back(mystrdup("-echo"));
+        lammps_args.push_back(mystrdup("screen"));
+    }
+    if (settings.value("cite", "0").toInt()) {
+        lammps_args.push_back(mystrdup("-cite"));
+        lammps_args.push_back(mystrdup("screen"));
+    }
+
     char **args = lammps_args.data();
     int narg    = lammps_args.size();
-
     lammps.open(narg, args);
 
+    // delete additional arguments again (3 were there initially
+    while (lammps_args.size() > initial_narg) {
+        delete lammps_args.back();
+        lammps_args.pop_back();
+    }
+
     if (lammps.has_error()) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 01ab3d0c33..372d327448 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -94,7 +94,6 @@ private:
     LammpsWrapper lammps;
     std::string plugin_path;
     bool is_running;
-    int nthreads;
     QList<QString> recent_files;
     std::vector<char *> lammps_args;
 };
diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
index 361a69c784..d8a8b78568 100644
--- a/tools/lammps-gui/lammpswrapper.cpp
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -151,6 +151,24 @@ void LammpsWrapper::finalize()
 #endif
 }
 
+bool LammpsWrapper::config_has_package(const char *package) const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->config_has_package(package) != 0;
+#else
+    return lammps_config_has_package(package) != 0;
+#endif
+}
+
+bool LammpsWrapper::has_gpu_device() const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->has_gpu_device() != 0;
+#else
+    return lammps_has_gpu_device() != 0;
+#endif
+}
+
 #if defined(LAMMPS_GUI_USE_PLUGIN)
 bool LammpsWrapper::has_plugin() const
 {
diff --git a/tools/lammps-gui/lammpswrapper.h b/tools/lammps-gui/lammpswrapper.h
index 858cc12e34..5f33c1f6b6 100644
--- a/tools/lammps-gui/lammpswrapper.h
+++ b/tools/lammps-gui/lammpswrapper.h
@@ -34,6 +34,8 @@ public:
     bool is_running();
     bool has_error() const;
     int get_last_error_message(char *errorbuf, int buflen);
+    bool config_has_package(const char *pkg) const;
+    bool has_gpu_device() const;
 
     bool load_lib(const char *lammpslib);
     bool has_plugin() const;
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 7b14b01718..2784c57a80 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -13,9 +13,11 @@
 
 #include "preferences.h"
 
+#include <QCheckBox>
 #include <QDialogButtonBox>
 #include <QDoubleValidator>
 #include <QGroupBox>
+#include <QHBoxLayout>
 #include <QIntValidator>
 #include <QLabel>
 #include <QLineEdit>
@@ -26,11 +28,16 @@
 
 #include "lammpswrapper.h"
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     QDialog(parent), tabWidget(new QTabWidget),
     buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
     settings(new QSettings), lammps(_lammps)
 {
+    tabWidget->addTab(new GeneralTab(settings), "General Settings");
     tabWidget->addTab(new AcceleratorTab(settings, lammps), "Accelerators");
     tabWidget->addTab(new SnapshotTab(settings), "Snapshot Image");
 
@@ -42,7 +49,7 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     layout->addWidget(buttonBox);
     setLayout(layout);
     setWindowTitle("LAMMPS-GUI - Preferences");
-    resize(400, 320);
+    resize(500, 400);
 }
 
 Preferences::~Preferences()
@@ -56,46 +63,172 @@ void Preferences::accept()
 {
     // store all data in settings class
     // and then confirm accepting
+
+    // store selected accelerator
+    QList<QRadioButton *> allButtons = tabWidget->findChildren<QRadioButton *>();
+    for (int i = 0; i < allButtons.size(); ++i) {
+        if (allButtons[i]->isChecked()) {
+            if (allButtons[i]->objectName() == "none")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::None));
+            if (allButtons[i]->objectName() == "opt")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Opt));
+            if (allButtons[i]->objectName() == "openmp")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::OpenMP));
+            if (allButtons[i]->objectName() == "intel")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Intel));
+            if (allButtons[i]->objectName() == "kokkos")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Kokkos));
+            if (allButtons[i]->objectName() == "gpu")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Gpu));
+        }
+    }
+
+    // store number of threads
+    QLineEdit *field = tabWidget->findChild<QLineEdit *>("nthreads");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("nthreads", field->text());
+
+    // store image width, height, and zoom
+
+    settings->beginGroup("snapshot");
+    field = tabWidget->findChild<QLineEdit *>("xsize");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("xsize", field->text());
+    field = tabWidget->findChild<QLineEdit *>("ysize");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("ysize", field->text());
+    field = tabWidget->findChild<QLineEdit *>("zoom");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("zoom", field->text());
+    settings->endGroup();
+
+    // general settings
+    QCheckBox *box = tabWidget->findChild<QCheckBox *>("echo");
+    if (box) settings->setValue("echo", box->isChecked() ? "1" : "0");
+    box = tabWidget->findChild<QCheckBox *>("cite");
+    if (box) settings->setValue("cite", box->isChecked() ? "1" : "0");
+
     QDialog::accept();
 }
 
+GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent), settings(_settings)
+{
+    auto *layout = new QVBoxLayout;
+
+    auto *echo = new QCheckBox("Echo input to log");
+    echo->setCheckState(settings->value("echo", "0").toInt() ? Qt::Checked : Qt::Unchecked);
+    echo->setObjectName("echo");
+    auto *cite = new QCheckBox("Include Citations");
+    cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked);
+    cite->setObjectName("cite");
+
+    layout->addWidget(echo);
+    layout->addWidget(cite);
+    layout->addStretch(1);
+    setLayout(layout);
+}
+
 AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
     QWidget(parent), settings(_settings), lammps(_lammps)
 {
-    QGroupBox *accelerator = new QGroupBox("Choose Accelerator");
-    QRadioButton *none     = new QRadioButton("&None");
-    QRadioButton *kokkos   = new QRadioButton("&Kokkos");
-    QRadioButton *intel    = new QRadioButton("&Intel");
-    QRadioButton *openmp   = new QRadioButton("&OpenMP");
-    QRadioButton *opt      = new QRadioButton("O&pt");
+    auto *mainLayout  = new QHBoxLayout;
+    auto *accelerator = new QGroupBox("Choose Accelerator:");
+    auto *none        = new QRadioButton("&None");
+    auto *opt         = new QRadioButton("O&pt");
+    auto *openmp      = new QRadioButton("&OpenMP");
+    auto *intel       = new QRadioButton("&Intel");
+    auto *kokkos      = new QRadioButton("&Kokkos");
+    auto *gpu         = new QRadioButton("&GPU");
 
-    none->setChecked(true);
-    QVBoxLayout *layout = new QVBoxLayout;
-    layout->addWidget(none);
-    layout->addWidget(kokkos);
-    layout->addWidget(intel);
-    layout->addWidget(openmp);
-    layout->addWidget(opt);
-    layout->addStretch(1);
-    setLayout(layout);
+    auto *buttonLayout = new QVBoxLayout;
+    buttonLayout->addWidget(none);
+    buttonLayout->addWidget(opt);
+    buttonLayout->addWidget(openmp);
+    buttonLayout->addWidget(intel);
+    buttonLayout->addWidget(kokkos);
+    buttonLayout->addWidget(gpu);
+    buttonLayout->addStretch(1);
+    accelerator->setLayout(buttonLayout);
+    mainLayout->addWidget(accelerator);
+
+    none->setEnabled(true);
+    none->setObjectName("none");
+    opt->setEnabled(lammps->config_has_package("OPT"));
+    opt->setObjectName("opt");
+    openmp->setEnabled(lammps->config_has_package("OPENMP"));
+    openmp->setObjectName("openmp");
+    intel->setEnabled(lammps->config_has_package("INTEL"));
+    intel->setObjectName("intel");
+    kokkos->setEnabled(lammps->config_has_package("KOKKOS"));
+    kokkos->setObjectName("kokkos");
+    gpu->setEnabled(lammps->config_has_package("GPU") && lammps->has_gpu_device());
+    gpu->setObjectName("gpu");
+
+    int choice = settings->value("accelerator", AcceleratorTab::None).toInt();
+    switch (choice) {
+        case AcceleratorTab::Opt:
+            if (opt->isEnabled()) opt->setChecked(true);
+            break;
+        case AcceleratorTab::OpenMP:
+            if (openmp->isEnabled()) openmp->setChecked(true);
+            break;
+        case AcceleratorTab::Intel:
+            if (intel->isEnabled()) intel->setChecked(true);
+            break;
+        case AcceleratorTab::Kokkos:
+            if (kokkos->isEnabled()) kokkos->setChecked(true);
+            break;
+        case AcceleratorTab::Gpu:
+            if (gpu->isEnabled()) gpu->setChecked(true);
+            break;
+        case AcceleratorTab::None: // fallthrough
+        default:
+            none->setChecked(true);
+            break;
+    }
+
+    int maxthreads = 1;
+#if defined(_OPENMP)
+    maxthreads = omp_get_max_threads();
+#endif
+    auto *choices      = new QFrame;
+    auto *choiceLayout = new QVBoxLayout;
+    auto *ntlabel      = new QLabel("Number of threads:");
+    auto *ntchoice     = new QLineEdit(settings->value("nthreads", maxthreads).toString());
+    auto *intval       = new QIntValidator(1, maxthreads, this);
+    ntchoice->setValidator(intval);
+    ntchoice->setObjectName("nthreads");
+
+    choiceLayout->addWidget(ntlabel);
+    choiceLayout->addWidget(ntchoice);
+    choices->setLayout(choiceLayout);
+    choiceLayout->addStretch(1);
+
+    mainLayout->addWidget(choices);
+    setLayout(mainLayout);
 }
 
 SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
     QWidget(parent), settings(_settings)
 {
-    QGridLayout *grid = new QGridLayout;
+    auto *grid = new QGridLayout;
 
     auto *xsize = new QLabel("Image width:");
     auto *ysize = new QLabel("Image height:");
     auto *zoom  = new QLabel("Zoom factor:");
-    auto *xval  = new QLineEdit(settings->value("xsize", "800").toString());
-    auto *yval  = new QLineEdit(settings->value("ysize", "600").toString());
-    auto *zval  = new QLineEdit(settings->value("zoom", "1.0").toString());
+    settings->beginGroup("snapshot");
+    auto *xval = new QLineEdit(settings->value("xsize", "800").toString());
+    auto *yval = new QLineEdit(settings->value("ysize", "600").toString());
+    auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString());
+    settings->endGroup();
 
     auto *intval = new QIntValidator(100, 100000, this);
     xval->setValidator(intval);
+    xval->setObjectName("xsize");
     yval->setValidator(intval);
+    yval->setObjectName("ysize");
     zval->setValidator(new QDoubleValidator(0.01, 100.0, 100, this));
+    zval->setObjectName("zoom");
 
     grid->addWidget(xsize, 0, 0);
     grid->addWidget(ysize, 1, 0);
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
index 1cefb79d43..f3c6b5f8a4 100644
--- a/tools/lammps-gui/preferences.h
+++ b/tools/lammps-gui/preferences.h
@@ -30,7 +30,7 @@ public:
 
 protected slots:
     void accept() override;
-    
+
 private:
     QTabWidget *tabWidget;
     QDialogButtonBox *buttonBox;
@@ -40,12 +40,22 @@ private:
 
 // individual tabs
 
+class GeneralTab : public QWidget {
+    Q_OBJECT
+
+public:
+    explicit GeneralTab(QSettings *settings, QWidget *parent = nullptr);
+
+private:
+    QSettings *settings;
+};
+
 class AcceleratorTab : public QWidget {
     Q_OBJECT
 
 public:
     explicit AcceleratorTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
-    enum { None, Intel, Kokkos, OpenMP, Opt };
+    enum { None, Opt, OpenMP, Intel, Kokkos, Gpu };
 
 private:
     QSettings *settings;

From c800a2c676596c7c794d7fb394c39059aa6e69ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 17:52:56 -0400
Subject: [PATCH 240/247] add menu entry to reset to default settings

---
 tools/lammps-gui/lammpsgui.cpp | 10 +++++++++-
 tools/lammps-gui/lammpsgui.h   |  3 ++-
 tools/lammps-gui/lammpsgui.ui  | 19 ++++++++++++++-----
 3 files changed, 25 insertions(+), 7 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 0d483ac2d4..75affdff78 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -140,7 +140,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
     connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
-    connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
+    connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences);
+    connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults);
     connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
             &LammpsGui::modified);
 
@@ -619,6 +620,13 @@ void LammpsGui::manual()
     QDesktopServices::openUrl(QUrl("https://docs.lammps.org/"));
 }
 
+void LammpsGui::defaults()
+{
+    QSettings settings;
+    settings.clear();
+    settings.sync();
+}
+
 void LammpsGui::preferences()
 {
     Preferences prefs(&lammps);
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index 372d327448..78e518609e 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -76,6 +76,7 @@ private slots:
     void logupdate();
     void modified();
     void preferences();
+    void defaults();
 
 private:
     Ui::LammpsGui *ui;
@@ -97,8 +98,8 @@ private:
     QList<QString> recent_files;
     std::vector<char *> lammps_args;
 };
-
 #endif // LAMMPSGUI_H
+
 // Local Variables:
 // c-basic-offset: 4
 // End:
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index 92001c2c57..cc8f6fad50 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -33,7 +33,7 @@
      <x>0</x>
      <y>0</y>
      <width>600</width>
-     <height>24</height>
+     <height>23</height>
     </rect>
    </property>
    <widget class="QMenu" name="menuFile">
@@ -59,7 +59,8 @@
     <addaction name="actionCut"/>
     <addaction name="actionPaste"/>
     <addaction name="separator"/>
-    <addaction name="actionEdit_Preferences"/>
+    <addaction name="actionPreferences"/>
+    <addaction name="actionDefaults"/>
    </widget>
    <widget class="QMenu" name="menu_Run">
     <property name="title">
@@ -180,7 +181,7 @@
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>C&amp;ut</string>
+    <string>Cu&amp;t</string>
    </property>
    <property name="statusTip">
     <string>Cut Selected Text to Clipboard</string>
@@ -321,13 +322,13 @@
     <string>Ctrl+Shift+/</string>
    </property>
   </action>
-  <action name="actionEdit_Preferences">
+  <action name="actionPreferences">
    <property name="icon">
     <iconset theme="preferences-desktop">
      <normaloff>.</normaloff>.</iconset>
    </property>
    <property name="text">
-    <string>&amp;Preferences...</string>
+    <string>Pre&amp;ferences...</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+P</string>
@@ -342,6 +343,14 @@
     <string>LAMMPS &amp;Manual</string>
    </property>
   </action>
+  <action name="actionDefaults">
+   <property name="icon">
+    <iconset theme="document-revert"/>
+   </property>
+   <property name="text">
+    <string>Reset to &amp;Defaults</string>
+   </property>
+  </action>
  </widget>
  <customwidgets>
   <customwidget>

From 6f6eb1dbb163028d5d4e72e3480e0a4de70f7d9c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 17:54:40 -0400
Subject: [PATCH 241/247] update TODO list

---
 tools/lammps-gui/TODO.md | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index 15479066a9..af53fb3cf9 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -5,11 +5,7 @@ LAMMPS-GUI TODO list:
 - add CTRL-q hotkey to log windows so you can exit the entire application (add do you really want to? dialog to this)
 - add "syntax check" with enabled "-skiprun" flag
 - add multi-tab settings dialog where certain properties can be set through customizing the LAMMPS command line
-   + enable/disable OpenMP (via suffix), OPT package, select number of OpenMP threads
-   + toggle whether captured screen output should include input file echo
    + select Font
-   + snapshot image options
-- store settings/preferences when changed and read at startup
 - add list of 5(?) most recently opened/saved files to file dialog (and also write to settings state on exit) (note: must store full path!)
 
 # Long term ideas

From 07b36025e20ad76adc1a6f17381ea7feac2f4e0b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 17:56:02 -0400
Subject: [PATCH 242/247] small doc fix from @sjplimp

---
 doc/src/Developer_grid.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst
index cd6d8d12ab..22eadd5da8 100644
--- a/doc/src/Developer_grid.rst
+++ b/doc/src/Developer_grid.rst
@@ -92,8 +92,8 @@ Arguments for these methods can be values returned by the
 *setup_grid()* method (described below), which define the extent of
 the grid cells (owned+ghost) the processor owns.  These 4 methods
 allocate memory for 2d (first two) and 3d (second two) grid data.  The
-two methods that end in "_one" allocate an array which stores a single
-value per grid cell.  The two that end in "_multi" allocate an array
+two methods that end in "_offset" allocate an array which stores a single
+value per grid cell.  The two that end in "_last" allocate an array
 which stores *Nvalues* per grid cell.
 
 .. code-block:: c++

From f6732f028c126ed1cf98e68f4aff69705f73f924 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 21:06:30 -0400
Subject: [PATCH 243/247] support running with Kokkos + OpenMP

---
 tools/lammps-gui/lammpsgui.cpp     |  8 +++++++-
 tools/lammps-gui/lammpswrapper.cpp | 11 +++++++++++
 tools/lammps-gui/lammpswrapper.h   |  1 +
 tools/lammps-gui/preferences.cpp   | 11 ++++++++++-
 4 files changed, 29 insertions(+), 2 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 75affdff78..42790122f4 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -665,8 +665,14 @@ void LammpsGui::start_lammps()
         lammps_args.push_back(mystrdup("-pk"));
         lammps_args.push_back(mystrdup("gpu"));
         lammps_args.push_back(mystrdup("0"));
+    } else if (accel == AcceleratorTab::Kokkos) {
+        lammps_args.push_back(mystrdup("-kokkos"));
+        lammps_args.push_back(mystrdup("on"));
+        lammps_args.push_back(mystrdup("t"));
+        lammps_args.push_back(mystrdup(std::to_string(nthreads)));
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("kk"));
     }
-
     if (settings.value("echo", "0").toInt()) {
         lammps_args.push_back(mystrdup("-echo"));
         lammps_args.push_back(mystrdup("screen"));
diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
index d8a8b78568..af6d532e0d 100644
--- a/tools/lammps-gui/lammpswrapper.cpp
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -160,6 +160,17 @@ bool LammpsWrapper::config_has_package(const char *package) const
 #endif
 }
 
+bool LammpsWrapper::config_accelerator(const char *package, const char *category,
+                                       const char *setting) const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->config_accelerator(package, category, setting) !=
+           0;
+#else
+    return lammps_config_accelerator(package, category, setting) != 0;
+#endif
+}
+
 bool LammpsWrapper::has_gpu_device() const
 {
 #if defined(LAMMPS_GUI_USE_PLUGIN)
diff --git a/tools/lammps-gui/lammpswrapper.h b/tools/lammps-gui/lammpswrapper.h
index 5f33c1f6b6..db8a0ba3d6 100644
--- a/tools/lammps-gui/lammpswrapper.h
+++ b/tools/lammps-gui/lammpswrapper.h
@@ -34,6 +34,7 @@ public:
     bool is_running();
     bool has_error() const;
     int get_last_error_message(char *errorbuf, int buflen);
+    bool config_accelerator(const char *package, const char *category, const char *setting) const;
     bool config_has_package(const char *pkg) const;
     bool has_gpu_device() const;
 
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 2784c57a80..bb1756c76d 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -159,7 +159,16 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
     openmp->setObjectName("openmp");
     intel->setEnabled(lammps->config_has_package("INTEL"));
     intel->setObjectName("intel");
-    kokkos->setEnabled(lammps->config_has_package("KOKKOS"));
+    // Kokkos support only works with OpenMP for now.
+    if (lammps->config_has_package("KOKKOS")) {
+        if (lammps->config_accelerator("KOKKOS", "api", "openmp") &&
+            !(lammps->config_accelerator("KOKKOS", "api", "cuda") ||
+              lammps->config_accelerator("KOKKOS", "api", "hip") ||
+              lammps->config_accelerator("KOKKOS", "api", "sycl")))
+            kokkos->setEnabled(true);
+        else
+            kokkos->setEnabled(false);
+    }
     kokkos->setObjectName("kokkos");
     gpu->setEnabled(lammps->config_has_package("GPU") && lammps->has_gpu_device());
     gpu->setObjectName("gpu");

From 2a82ed9494de33049091f746d93af1724d040aa9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 21:35:28 -0400
Subject: [PATCH 244/247] add accelerators for tabs and layout tweaks

---
 tools/lammps-gui/preferences.cpp | 22 +++++++++++++---------
 1 file changed, 13 insertions(+), 9 deletions(-)

diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index bb1756c76d..8488d35450 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -23,6 +23,7 @@
 #include <QLineEdit>
 #include <QRadioButton>
 #include <QSettings>
+#include <QSpacerItem>
 #include <QTabWidget>
 #include <QVBoxLayout>
 
@@ -37,9 +38,9 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
     settings(new QSettings), lammps(_lammps)
 {
-    tabWidget->addTab(new GeneralTab(settings), "General Settings");
-    tabWidget->addTab(new AcceleratorTab(settings, lammps), "Accelerators");
-    tabWidget->addTab(new SnapshotTab(settings), "Snapshot Image");
+    tabWidget->addTab(new GeneralTab(settings), "&General Settings");
+    tabWidget->addTab(new AcceleratorTab(settings, lammps), "&Accelerators");
+    tabWidget->addTab(new SnapshotTab(settings), "&Snapshot Image");
 
     connect(buttonBox, &QDialogButtonBox::accepted, this, &Preferences::accept);
     connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
@@ -239,12 +240,15 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
     zval->setValidator(new QDoubleValidator(0.01, 100.0, 100, this));
     zval->setObjectName("zoom");
 
-    grid->addWidget(xsize, 0, 0);
-    grid->addWidget(ysize, 1, 0);
-    grid->addWidget(zoom, 2, 0);
-    grid->addWidget(xval, 0, 1);
-    grid->addWidget(yval, 1, 1);
-    grid->addWidget(zval, 2, 1);
+    grid->addWidget(xsize, 0, 0, Qt::AlignTop);
+    grid->addWidget(ysize, 1, 0, Qt::AlignTop);
+    grid->addWidget(zoom, 2, 0, Qt::AlignTop);
+    grid->addWidget(xval, 0, 1, Qt::AlignTop);
+    grid->addWidget(yval, 1, 1, Qt::AlignTop);
+    grid->addWidget(zval, 2, 1, Qt::AlignTop);
+    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 3, 0);
+    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 3, 1);
+    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 3, 2);
     setLayout(grid);
 }
 

From 3f1f08d4c0e134caf603005f6703326cbadcaa85 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 23:33:51 -0400
Subject: [PATCH 245/247] add setting support for selecting the LAMMPS plugin
 shared object

---
 tools/lammps-gui/lammpsgui.cpp     |  7 +++-
 tools/lammps-gui/lammpswrapper.cpp |  6 ++-
 tools/lammps-gui/preferences.cpp   | 67 ++++++++++++++++++++++++++++--
 tools/lammps-gui/preferences.h     |  9 +++-
 4 files changed, 80 insertions(+), 9 deletions(-)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 42790122f4..3902e89abb 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -164,13 +164,15 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     dirstatus->show();
     ui->statusbar->addWidget(progress);
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
     plugin_path.clear();
     std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString();
     for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib",
                                 "./liblammps.dylib", "liblammps.dll"}) {
         if (lammps.load_lib(libfile)) {
-            plugin_path = libfile;
-            settings.setValue("plugin_path", QString(libfile));
+            auto canonical = QFileInfo(libfile).canonicalFilePath();
+            plugin_path    = canonical.toStdString();
+            settings.setValue("plugin_path", canonical);
             break;
         }
     }
@@ -182,6 +184,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
         // QCoreApplication::quit();
         exit(1);
     }
+#endif
 
     if (filename) {
         open_file(filename);
diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
index af6d532e0d..3292217d77 100644
--- a/tools/lammps-gui/lammpswrapper.cpp
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -191,7 +191,11 @@ bool LammpsWrapper::load_lib(const char *libfile)
     if (plugin_handle) liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
     plugin_handle = liblammpsplugin_load(libfile);
     if (!plugin_handle) return false;
-    if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) return false;
+    if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) {
+        liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
+        plugin_handle = nullptr;
+        return false;
+    }
     return true;
 }
 #else
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 8488d35450..177f1b6742 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -13,22 +13,27 @@
 
 #include "preferences.h"
 
+#include "lammpswrapper.h"
+
 #include <QCheckBox>
+#include <QCoreApplication>
 #include <QDialogButtonBox>
+#include <QDir>
 #include <QDoubleValidator>
+#include <QFileDialog>
 #include <QGroupBox>
 #include <QHBoxLayout>
 #include <QIntValidator>
 #include <QLabel>
 #include <QLineEdit>
+#include <QMessageBox>
+#include <QPushButton>
 #include <QRadioButton>
 #include <QSettings>
 #include <QSpacerItem>
 #include <QTabWidget>
 #include <QVBoxLayout>
 
-#include "lammpswrapper.h"
-
 #if defined(_OPENMP)
 #include <omp.h>
 #endif
@@ -38,7 +43,7 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
     settings(new QSettings), lammps(_lammps)
 {
-    tabWidget->addTab(new GeneralTab(settings), "&General Settings");
+    tabWidget->addTab(new GeneralTab(settings, lammps), "&General Settings");
     tabWidget->addTab(new AcceleratorTab(settings, lammps), "&Accelerators");
     tabWidget->addTab(new SnapshotTab(settings), "&Snapshot Image");
 
@@ -112,7 +117,8 @@ void Preferences::accept()
     QDialog::accept();
 }
 
-GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent), settings(_settings)
+GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
+    QWidget(parent), settings(_settings), lammps(_lammps)
 {
     auto *layout = new QVBoxLayout;
 
@@ -122,13 +128,66 @@ GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent),
     auto *cite = new QCheckBox("Include Citations");
     cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked);
     cite->setObjectName("cite");
+    auto *tmplabel  = new QLabel("Scratch Folder:");
+    auto *tmpedit   = new QLineEdit(settings->value("tempdir", ".").toString());
+    auto *tmpbrowse = new QPushButton("Browse...");
+    auto *tmplayout = new QHBoxLayout;
+    tmpedit->setObjectName("tmpedit");
+    tmplayout->addWidget(tmplabel);
+    tmplayout->addWidget(tmpedit);
+    tmplayout->addWidget(tmpbrowse);
 
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    auto *pluginlabel = new QLabel("Path to LAMMPS Shared Library File:");
+    auto *pluginedit =
+        new QLineEdit(settings->value("plugin_path", "liblammpsplugin.so").toString());
+    auto *pluginbrowse = new QPushButton("Browse...");
+    auto *pluginlayout = new QHBoxLayout;
+    pluginedit->setObjectName("pluginedit");
+    pluginlayout->addWidget(pluginedit);
+    pluginlayout->addWidget(pluginbrowse);
+
+    connect(pluginbrowse, &QPushButton::released, this, &GeneralTab::pluginpath);
+#endif
     layout->addWidget(echo);
     layout->addWidget(cite);
+    layout->addLayout(tmplayout);
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    layout->addWidget(pluginlabel);
+    layout->addLayout(pluginlayout);
+#endif
     layout->addStretch(1);
     setLayout(layout);
 }
 
+void GeneralTab::newtmpfolder()
+{
+    QLineEdit *field = findChild<QLineEdit *>("tmpedit");
+    QString tmpdir =
+        QFileDialog::getExistingDirectory(this, "Find Folder for Temporary Files", field->text());
+    if (!tmpdir.isEmpty()) field->setText(tmpdir);
+}
+
+void GeneralTab::pluginpath()
+{
+    QLineEdit *field = findChild<QLineEdit *>("pluginedit");
+    QString pluginfile =
+        QFileDialog::getOpenFileName(this, "Select Shared LAMMPS Library to Load", field->text(),
+                                     "Shared Objects (*.so *.dll *.dylib)");
+    if (!pluginfile.isEmpty() && pluginfile.contains("liblammps", Qt::CaseSensitive)) {
+        if (lammps->load_lib(pluginfile.toStdString().c_str())) {
+            auto canonical = QFileInfo(pluginfile).canonicalFilePath();
+            field->setText(pluginfile);
+            settings->setValue("plugin_path", canonical);
+        } else {
+            // plugin did not load cannot continue
+            settings->remove("plugin_path");
+            QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
+            QCoreApplication::quit();
+        }
+    }
+}
+
 AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
     QWidget(parent), settings(_settings), lammps(_lammps)
 {
diff --git a/tools/lammps-gui/preferences.h b/tools/lammps-gui/preferences.h
index f3c6b5f8a4..46a512772a 100644
--- a/tools/lammps-gui/preferences.h
+++ b/tools/lammps-gui/preferences.h
@@ -28,7 +28,7 @@ public:
     explicit Preferences(LammpsWrapper *lammps, QWidget *parent = nullptr);
     ~Preferences() override;
 
-protected slots:
+private slots:
     void accept() override;
 
 private:
@@ -44,10 +44,15 @@ class GeneralTab : public QWidget {
     Q_OBJECT
 
 public:
-    explicit GeneralTab(QSettings *settings, QWidget *parent = nullptr);
+    explicit GeneralTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
+
+private slots:
+    void pluginpath();
+    void newtmpfolder();
 
 private:
     QSettings *settings;
+    LammpsWrapper *lammps;
 };
 
 class AcceleratorTab : public QWidget {

From 8d5343ea23e715158b6f9f50af1d915bb06ffe47 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 23:46:44 -0400
Subject: [PATCH 246/247] temporary skip showing broken temp file setting on
 macOS

---
 tools/lammps-gui/preferences.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 177f1b6742..03910b3cfd 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -128,6 +128,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
     auto *cite = new QCheckBox("Include Citations");
     cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked);
     cite->setObjectName("cite");
+#if !defined(__APPLE__)
     auto *tmplabel  = new QLabel("Scratch Folder:");
     auto *tmpedit   = new QLineEdit(settings->value("tempdir", ".").toString());
     auto *tmpbrowse = new QPushButton("Browse...");
@@ -136,6 +137,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
     tmplayout->addWidget(tmplabel);
     tmplayout->addWidget(tmpedit);
     tmplayout->addWidget(tmpbrowse);
+#endif
 
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     auto *pluginlabel = new QLabel("Path to LAMMPS Shared Library File:");
@@ -151,7 +153,9 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
 #endif
     layout->addWidget(echo);
     layout->addWidget(cite);
+#if !defined(__APPLE__)
     layout->addLayout(tmplayout);
+#endif
 #if defined(LAMMPS_GUI_USE_PLUGIN)
     layout->addWidget(pluginlabel);
     layout->addLayout(pluginlayout);

From 3c24e4fbf39ecce9202da1a7ac77bab7124ca407 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Aug 2023 23:53:32 -0400
Subject: [PATCH 247/247] fix typo

---
 tools/lammps-gui/preferences.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 03910b3cfd..628a50a11a 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -224,14 +224,13 @@ AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWi
     intel->setEnabled(lammps->config_has_package("INTEL"));
     intel->setObjectName("intel");
     // Kokkos support only works with OpenMP for now.
+    kokkos->setEnabled(false);
     if (lammps->config_has_package("KOKKOS")) {
         if (lammps->config_accelerator("KOKKOS", "api", "openmp") &&
             !(lammps->config_accelerator("KOKKOS", "api", "cuda") ||
               lammps->config_accelerator("KOKKOS", "api", "hip") ||
               lammps->config_accelerator("KOKKOS", "api", "sycl")))
             kokkos->setEnabled(true);
-        else
-            kokkos->setEnabled(false);
     }
     kokkos->setObjectName("kokkos");
     gpu->setEnabled(lammps->config_has_package("GPU") && lammps->has_gpu_device());