Merge pull request #4343 from akohlmey/collected-small-changes

Collected small changes and fixes

.github/workflows/check-cpp23.yml

@@ -0,0 +1,92 @@
+# GitHub action to build LAMMPS on Linux with gcc and C++23
+name: "Check for C++23 Compatibility"
+
+on:
+  push:
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
+
+  workflow_dispatch:
+
+jobs:
+  build:
+    name: Build with C++23 support enabled
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 2
+
+    - name: Install extra packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache \
+                                libeigen3-dev \
+                                libcurl4-openssl-dev \
+                                mold \
+                                mpi-default-bin \
+                                mpi-default-dev \
+                                ninja-build \
+                                python3-dev
+
+    - name: Create Build Environment
+      run: mkdir build
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-cpp23-ccache-${{ github.sha }}
+        restore-keys: linux-cpp23-ccache-
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        ccache -z
+        python3 -m venv linuxenv
+        source linuxenv/bin/activate
+        python3 -m pip install numpy
+        python3 -m pip install pyyaml
+        cmake -S cmake -B build \
+              -C cmake/presets/most.cmake \
+              -C cmake/presets/kokkos-openmp.cmake \
+              -D CMAKE_CXX_STANDARD=23 \
+              -D CMAKE_CXX_COMPILER=g++ \
+              -D CMAKE_C_COMPILER=gcc \
+              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_BUILD_TYPE=Debug \
+              -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \
+              -D DOWNLOAD_POTENTIALS=off \
+              -D BUILD_MPI=on \
+              -D BUILD_SHARED_LIBS=on \
+              -D BUILD_TOOLS=off \
+              -D ENABLE_TESTING=off \
+              -D MLIAP_ENABLE_ACE=on \
+              -D MLIAP_ENABLE_PYTHON=off \
+              -D PKG_AWPMD=on \
+              -D PKG_GPU=on \
+              -D GPU_API=opencl \
+              -D PKG_KOKKOS=on \
+              -D PKG_LATBOLTZ=on \
+              -D PKG_MDI=on \
+              -D PKG_MANIFOLD=on \
+              -D PKG_ML-PACE=on \
+              -D PKG_ML-RANN=off \
+              -D PKG_MOLFILE=on \
+              -D PKG_RHEO=on \
+              -D PKG_PTM=on \
+              -D PKG_PYTHON=on \
+              -D PKG_QTB=on \
+              -D PKG_SMTBQ=on \
+              -G Ninja
+        cmake --build build
+        ccache -s

doc/src/pair_coul.rst

@@ -182,16 +182,17 @@ coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
 
 .. versionadded:: TBD
 
-Style *coul/ctip* computes the Coulomb interations as described in
+Style *coul/ctip* computes the Coulomb interactions as described in
 :ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
-style *coul/dsf* but is further extended to the second derivative of
-the potential and incorporates empirical charge shielding meant to
-approximate the more expensive Coulomb integrals used in style *coul/streitz*.
-More details can be found in the referenced paper. Like the style *coul/streitz*,
-style *coul/ctip* is a variable charge potential and must be hybridized
-with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
-command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
-<fix_qeq>` command. For example:
+style *coul/dsf* but is further extended to the second derivative of the
+potential and incorporates empirical charge shielding meant to
+approximate the more expensive Coulomb integrals used in style
+*coul/streitz*.  More details can be found in the referenced paper. Like
+the style *coul/streitz*, style *coul/ctip* is a variable charge
+potential and must be hybridized with a short-range potential via the
+:doc:`pair_style hybrid/overlay <pair_hybrid>` command. Charge
+equilibration must be performed with the :doc:`fix qeq/ctip <fix_qeq>`
+command. For example:
 
 .. code-block:: LAMMPS
 
@@ -200,9 +201,9 @@ command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
    pair_coeff * * coul/ctip NiO.ctip Ni O
    fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
-See the examples/ctip directory for an example input script using the CTIP
-potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
-the example.
+See the examples/ctip directory for an example input script using the
+CTIP potential. An Ni-O CTIP and EAM/FS parameterization are included
+for use with the example.
 
 ----------
 

doc/utils/sphinx-config/false_positives.txt

@@ -639,6 +639,7 @@ cstyle
 csvr
 ctest
 ctilde
+ctip
 ctrl
 ctrn
 ctypes
@@ -3664,6 +3665,7 @@ Tanmoy
 Tartakovsky
 taskset
 taubi
+Tavenner
 taylor
 tb
 tchain

examples/meam/msmeam/README.md

@@ -1,8 +1,8 @@
-To run Baske's test, do
+To run this test, do
 
     lmp -in in.msmeam
 
-Then 
+Then: 
 
     diff dump.msmeam dump.msmeam.bu
 

examples/meam/msmeam/dump.msmeam.bu

@@ -3,22 +3,22 @@ ITEM: TIMESTEP
 ITEM: NUMBER OF ATOMS
 3
 ITEM: BOX BOUNDS pp pp pp
--4 4
--4 4
--4 4
-ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] 
-1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 
-2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 
-3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
+2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
+3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0
 ITEM: TIMESTEP
 1
 ITEM: NUMBER OF ATOMS
 3
 ITEM: BOX BOUNDS pp pp pp
--4 4
--4 4
--4 4
-ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] 
-1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 
-2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 
-3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
+2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
+3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0

src/platform.cpp

@@ -314,8 +314,10 @@ std::string platform::os_info()
 
 std::string platform::cxx_standard()
 {
-#if __cplusplus > 202002L
-  return "newer than C++20";
+#if __cplusplus > 202302L
+  return "newer than C++23";
+#elif __cplusplus == 202302L
+  return "C++23";
 #elif __cplusplus == 202002L
   return "C++20";
 #elif __cplusplus == 201703L