add check to lammps python module to check consistent versions between module and shared library

python/install.py

@@ -10,7 +10,7 @@ build target in the conventional and CMake based build systems
 # copy LAMMPS shared library and lammps package to system dirs
 
 from __future__ import print_function
-import sys,os,shutil
+import sys,os,re,shutil
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='install.py',
@@ -90,11 +90,35 @@ def get_lammps_version(header):
 
 verstr = get_lammps_version(args.version)
 
+# convert string version to numeric version
+vernum = 0
+vregex = re.compile(r"([0-9]+)([A-Za-z]+)(2[0-9]+)")
+m = vregex.match(verstr)
+if (m):
+    month2num = { 'Jan' : 1, 'Feb' : 2, 'Mar' : 3, 'Apr' : 4, 'May' : 5, 'Jun' : 6,
+            'Jul' : 7, 'Aug' : 8, 'Sep' : 9, 'Oct' : 10, 'Nov' : 11, 'Dec' : 12 }
+    try:
+      vernum = int(m.group(3))*10000
+      vernum += month2num[m.group(2)]*100
+      vernum += int(m.group(1))
+    except:
+      exit('Failure to parse version string: %s' % verstr)
+
 print("Installing LAMMPS Python package version %s into site-packages folder" % verstr)
 
 # we need to switch to the folder of the python package
 os.chdir(os.path.dirname(args.package))
 
+
+
+# update version number in lammps module
+vregex = re.compile(r".*(__version__ += +)[0-9]+")
+with open(os.path.join('lammps','__init__.py'), "r+") as f:
+    content = f.read()
+    f.seek(0)
+    f.write(re.sub(vregex, lambda match: '{}{}'.format(match.group(1), vernum), content))
+    f.truncate()
+
 from distutils.core import setup
 from distutils.sysconfig import get_python_lib
 import site

python/lammps/__init__.py

@@ -2,3 +2,7 @@ from .constants import *
 from .core import *
 from .data import *
 from .pylammps import *
+
+# automatically updated during installation
+
+__version__ = 20201224

python/lammps/core.py

@@ -381,6 +381,12 @@ class lammps(object):
     self._installed_packages = None
     self._available_styles = None
 
+    # check if liblammps version matches the installed python module version
+    import lammps
+    if lammps.__version__ != self.lib.lammps_version(self.lmp):
+        raise(AttributeError("LAMMPS Python module installed for LAMMPS version %d, but shared library is version %d" \
+                % (lammps.__version__, self.lib.lammps_version(self.lmp))))
+
     # add way to insert Python callback for fix external
     self.callback = {}
     self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))