From 249c6d6de9a3ae7d222f09bbad523e954a37ae23 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Jun 2025 16:51:33 -0400
Subject: [PATCH] add emacs local variable tweaks and add some missing
 docstrings

---
 python/lammps/__init__.py      | 5 +++++
 python/lammps/constants.py     | 5 +++++
 python/lammps/core.py          | 8 +++++++-
 python/lammps/data.py          | 5 +++++
 python/lammps/formats.py       | 5 +++++
 python/lammps/numpy_wrapper.py | 5 +++++
 python/lammps/pylammps.py      | 5 +++++
 7 files changed, 37 insertions(+), 1 deletion(-)

diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
index 9f7f2ab62c..b42b0d37b5 100644
--- a/python/lammps/__init__.py
+++ b/python/lammps/__init__.py
@@ -52,3 +52,8 @@ def get_version_number():
   return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
 
 __version__ = get_version_number()
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End:
diff --git a/python/lammps/constants.py b/python/lammps/constants.py
index 2d06ea412d..b7496b4751 100644
--- a/python/lammps/constants.py
+++ b/python/lammps/constants.py
@@ -65,3 +65,8 @@ def get_ctypes_int(size):
   if size == 8:
     return c_int64
   return c_int
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End:
diff --git a/python/lammps/core.py b/python/lammps/core.py
index 5ae6896935..cf1a088420 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -37,6 +37,7 @@ from lammps.data import NeighList
 # -------------------------------------------------------------------------
 
 class MPIAbortException(Exception):
+  """Exception to use when LAMMPS wants to call MPI_Abort()"""
   def __init__(self, message):
     self.message = message
 
@@ -60,6 +61,7 @@ class ExceptionCheck:
 # -------------------------------------------------------------------------
 
 class command_wrapper:
+  """Wrapper class to enable using 'lmp.xxx("args")' instead of 'lmp.command("xxx args")'"""
   def __init__(self, lmp):
     self.lmp = lmp
     self.auto_flush = False
@@ -1625,12 +1627,14 @@ class lammps:
   # -------------------------------------------------------------------------
 
   def clearstep_compute(self):
+    """Call 'lammps_clearstep_compute()' from Python"""
     with ExceptionCheck(self):
       return self.lib.lammps_clearstep_compute(self.lmp)
 
   # -------------------------------------------------------------------------
 
   def addstep_compute(self, nextstep):
+    """Call 'lammps_addstep_compute()' from Python"""
     with ExceptionCheck(self):
       nextstep = self.c_bigint(nextstep)
       return self.lib.lammps_addstep_compute(self.lmp, byref(nextstep))
@@ -1638,6 +1642,7 @@ class lammps:
   # -------------------------------------------------------------------------
 
   def addstep_compute_all(self, nextstep):
+    """Call 'lammps_addstep_compute_all()' from Python"""
     with ExceptionCheck(self):
       nextstep = self.c_bigint(nextstep)
       return self.lib.lammps_addstep_compute_all(self.lmp, byref(nextstep))
@@ -2894,5 +2899,6 @@ class lammps:
     return idx
 
 # Local Variables:
-# fill-column: 80
+# fill-column: 100
+# python-indent-offset: 2
 # End:
diff --git a/python/lammps/data.py b/python/lammps/data.py
index f511ea29b5..7747231bd8 100644
--- a/python/lammps/data.py
+++ b/python/lammps/data.py
@@ -91,3 +91,8 @@ class NeighList:
         return numneigh, neighbors
 
     return -1, None
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End:
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
index 7ee2e0f9f5..8b3d3f5430 100644
--- a/python/lammps/formats.py
+++ b/python/lammps/formats.py
@@ -231,3 +231,8 @@ class AvgChunkFile:
 
           self.timesteps.append(timestep)
           self.total_count.append(total_count)
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End:
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
index 494d4f7346..6bdde3bac6 100644
--- a/python/lammps/numpy_wrapper.py
+++ b/python/lammps/numpy_wrapper.py
@@ -526,3 +526,8 @@ class NumPyNeighList(NeighList):
       if idx == iatom:
         return neighbors
     return None
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End:
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 243ebc11bc..f19b2ce78c 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -1015,3 +1015,8 @@ class IPyLammps(PyLammps):
     """
     from IPython.display import HTML
     return HTML("<video controls><source src=\"" + filename + "\"></video>")
+
+# Local Variables:
+# fill-column: 100
+# python-indent-offset: 2
+# End: