update install.py script to build a wheel and install that

cmake/CMakeLists.txt

@@ -751,10 +751,8 @@ if(BUILD_SHARED_LIBS)
   if(Python_EXECUTABLE)
     add_custom_target(
       install-python ${CMAKE_COMMAND} -E remove_directory build
-      COMMAND ${Python_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
+      COMMAND ${Python_EXECUTABLE} ${LAMMPS_PYTHON_DIR}/install.py -p ${LAMMPS_PYTHON_DIR}/lammps
-      -p ${LAMMPS_PYTHON_DIR}/lammps
       -l ${CMAKE_BINARY_DIR}/liblammps${LAMMPS_MACHINE}${CMAKE_SHARED_LIBRARY_SUFFIX}
-      WORKING_DIRECTORY  ${LAMMPS_PYTHON_DIR}
       COMMENT "Installing LAMMPS Python module")
   else()
     add_custom_target(

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,time
+import sys,os,shutil,time,glob
 from argparse import ArgumentParser
 
 parser = ArgumentParser(prog='install.py',
@@ -20,11 +20,6 @@ parser.add_argument("-p", "--package", required=True,
                     help="path to the LAMMPS Python package")
 parser.add_argument("-l", "--lib", required=True,
                     help="path to the compiled LAMMPS shared library")
-parser.add_argument("-v", "--version", required=True,
-                    help="path to the LAMMPS version.h header file")
-
-parser.add_argument("-d","--dir",
-                    help="Legacy custom installation folder selection for package and library")
 
 args = parser.parse_args()
 
@@ -46,91 +41,31 @@ if args.lib:
   else:
     args.lib = os.path.abspath(args.lib)
 
-if args.version:
-  if not os.path.exists(args.version):
-    print( "ERROR: LAMMPS version header file %s does not exist" % args.version)
-    parser.print_help()
-    sys.exit(1)
-  else:
-    args.version = os.path.abspath(args.version)
-
-if args.dir:
-  if not os.path.isdir(args.dir):
-    print( "ERROR: Installation folder %s does not exist" % args.dir)
-    parser.print_help()
-    sys.exit(1)
-  else:
-    args.dir = os.path.abspath(args.dir)
-
-# if a custom directory is given, we copy the files directly
-# without any special processing or additional steps to that folder
-
-if args.dir:
-  print("Copying LAMMPS Python package to custom folder %s" % args.dir)
-  try:
-    shutil.copytree(args.package, os.path.join(args.dir,'lammps'))
-  except shutil.Error:
-    pass # fail silently
-
-  print("Copying LAMMPS shared library to custom folder %s" % args.dir)
-  try:
-    shutil.copyfile(args.lib, os.path.join(args.dir,os.path.basename(args.lib)))
-  except shutil.Error:
-    pass # fail silently
-
-  sys.exit()
-
-# extract LAMMPS version string from header
-# and convert to python packaging compatible version
-def get_lammps_version(header):
-    with open(header, 'r') as f:
-        line = f.readline()
-        start_pos = line.find('"')+1
-        end_pos = line.find('"', start_pos)
-        t = time.strptime("".join(line[start_pos:end_pos].split()), "%d%b%Y")
-        return "{}.{}.{}".format(t.tm_year,t.tm_mon,t.tm_mday)
-
-verstr = get_lammps_version(args.version)
-
-print("Installing LAMMPS Python package version %s into site-packages folder" % verstr)
-
 # we need to switch to the folder of the python package
+olddir = os.path.abspath('.')
 os.chdir(os.path.dirname(args.package))
 
-from distutils.core import setup
+print("Purging existing wheels...")
-from distutils.sysconfig import get_python_lib
+for wheel in glob.glob('lammps-*.whl'):
-import site
+    print("deleting " + wheel)
-from sys import version_info
+    os.remove(wheel)
 
-if version_info.major >= 3:
+# create virtual environment for building the wheel
-    pkgs = ['lammps', 'lammps.mliap']
+shutil.rmtree('buildwheel',True)
-else:
+os.putenv('LAMMPS_SHARED_LIB',args.lib)
-    pkgs = ['lammps']
+#os.environ['LAMMPS_SHARED_LIB'] = args.lib
+shutil.copy(args.lib,'lammps')
+os.system(sys.executable + ' -m virtualenv buildwheel')
+os.system(sys.executable + ' makewheel.py')
 
-#Arguments common to global or user install -- everything but data_files
+# remove temporary folders and files
-setup_kwargs= dict(name="lammps",
+shutil.rmtree('buildwheel',True)
-        version=verstr,
+shutil.rmtree('build',True)
-        author="Steve Plimpton",
+shutil.rmtree('lammps.egg-info',True)
-        author_email="sjplimp@sandia.gov",
+os.remove(os.path.join('lammps',os.path.basename(args.lib)))
-        url="https://www.lammps.org",
-        description="LAMMPS Molecular Dynamics Python package",
-        license="GPL",
-        packages=pkgs,
-        )
 
-tryuser=False
+print("Installing wheel")
-try:
+for wheel in glob.glob('lammps-*.whl'):
-  sys.argv = ["setup.py","install"]    # as if had run "python setup.py install"
+  os.system(sys.executable + " -m pip install --force-reinstall " + wheel)
-  setup_kwargs['data_files']=[(os.path.join(get_python_lib(), 'lammps'), [args.lib])]
+  shutil.copy(wheel, olddir)
-  setup(**setup_kwargs)
+  os.remove(wheel)
-except:                                # lgtm [py/catch-base-exception]
-  tryuser=True
-  print ("Installation into global site-packages folder failed.\nTrying user folder %s now." % site.USER_SITE)
-
-if tryuser:
-  try:
-    sys.argv = ["setup.py","install","--user"]    # as if had run "python setup.py install --user"
-    setup_kwargs['data_files']=[(os.path.join(site.USER_SITE, 'lammps'), [args.lib])]
-    setup(**setup_kwargs)
-  except:                              # lgtm [py/catch-base-exception]
-    print("Installation into user site package folder failed.")

python/makewheel.py

@@ -0,0 +1,15 @@
+#!/usr/bin/env python
+
+import sys,os,shutil
+
+if sys.platform == 'win32':
+  virtenv=os.path.join('buildwheel','Scripts','activate_this.py')
+else:
+  virtenv=os.path.join('buildwheel','bin','activate_this.py')
+
+exec(open(virtenv).read(), {'__file__': virtenv})
+
+os.system('python -m pip install --upgrade pip')
+os.system('python -m pip install --upgrade -r wheel_requirements.txt')
+print("Building new binary wheel")
+os.system('python -m build --wheel -o .')

python/setup.py

@@ -3,7 +3,7 @@
 from setuptools import setup
 from setuptools.dist import Distribution
 from sys import version_info
-import os,time
+import os,time,shutil
 LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__))
 LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR)
 LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src')
@@ -27,8 +27,7 @@ class BinaryDistribution(Distribution):
     def has_ext_modules(foo):
         return True
 
-libpath = os.environ.get("LAMMPS_SHARED_LIB")
+libname = os.path.basename(os.environ.get("LAMMPS_SHARED_LIB"))
-
 if version_info.major >= 3:
     pkgs = ['lammps', 'lammps.mliap']
 else:
@@ -37,8 +36,8 @@ else:
 with open("README", "r", encoding="utf-8") as fh:
     long_description = fh.read()
 
-if libpath:
+if libname:
-    pkgdata = {'lammps': [ libpath ]}
+    pkgdata = {'lammps': [ libname ]}
     bdist = BinaryDistribution
 else:
     pkgdata = {}

src/Makefile

@@ -458,8 +458,7 @@ mpi-stubs:
 sinclude ../lib/python/Makefile.lammps
 install-python:
 	@rm -rf ../python/build
-	@$(PYTHON) ../python/install.py -v ../src/version.h \
+	@$(PYTHON) ../python/install.py -p ../python/lammps -l ../src/liblammps.so
-		-p ../python/lammps -l ../src/liblammps.so
 
 # Create a tarball of src dir and packages