lammps/python/install.py

#!/usr/bin/env python

"""
Script to build a "binary wheel" for the 'pip' Python package manager for
the LAMMPS python module which includes the shared library file. After a
successful build the script attempts to install the wheel into a system
specific site-packages folder or - failing that - into the corresponding
user site-packages folder.  Called from the 'install-python' build target
in the GNU make and CMake based build systems.  Can also be called
independently and used to build the wheel without installing it.
"""

from __future__ import print_function
import sys, os, shutil, glob, subprocess
from argparse import ArgumentParser

parser = ArgumentParser(prog='install.py',
                        description='LAMMPS python package installer script')

parser.add_argument("-p", "--package", required=True,
                    help="path to the LAMMPS Python package folder")
parser.add_argument("-l", "--lib", required=True,
                    help="path to the compiled LAMMPS shared library")
parser.add_argument("-n", "--noinstall", action="store_true", default=False,
                    help="only build a binary wheel. Don't attempt to install it")
parser.add_argument("-w", "--wheeldir", required=False,
                    help="path to a directory where the created wheel will be stored")
parser.add_argument("-v", "--versionfile", required=True,
                    help="path to the LAMMPS version.h source file")

args = parser.parse_args()

# validate arguments and make paths absolute

if args.package:
  if not os.path.exists(args.package):
    print("\nERROR: LAMMPS package folder %s does not exist\n" % args.package)
    parser.print_help()
    sys.exit(1)
  else:
    args.package = os.path.abspath(args.package)
    if ((os.path.basename(args.package) != "lammps")
        and ((os.path.basename(os.path.dirname(args.package)) != "python"))):
             print("\nERROR: LAMMPS package folder path %s does not end in %s\n"
                   % (args.package, os.path.join("python", "lammps")))
             parser.print_help()
             sys.exit(1)

if args.lib:
  if not os.path.exists(args.lib):
    print("\nERROR: LAMMPS shared library %s does not exist\n" % args.lib)
    parser.print_help()
    sys.exit(1)
  else:
    args.lib = os.path.abspath(args.lib)

if args.wheeldir:
  if not os.path.exists(args.wheeldir):
    print("\nERROR: directory %s to store the wheel does not exist\n" % args.wheeldir)
    parser.print_help()
    sys.exit(1)
  else:
    args.wheeldir = os.path.abspath(args.wheeldir)

if args.versionfile:
  if not os.path.exists(args.versionfile):
    print("\nERROR: LAMMPS version file at %s does not exist\n" % args.versionfile)
    parser.print_help()
    sys.exit(1)
  else:
    args.versionfile = os.path.abspath(args.versionfile)

olddir = os.path.abspath('.')
pythondir = os.path.abspath(os.path.join(args.package,'..'))
os.putenv('LAMMPS_VERSION_FILE',os.path.abspath(args.versionfile))

# purge old build folder
if os.path.isdir(os.path.join(olddir, 'build-python')):
  print("Cleaning old build directory")
  shutil.rmtree(os.path.join(olddir, 'build-python'))

# remove any old wheel files left over from previous calls
print("Purging existing wheels...")
for wheel in glob.glob('lammps-*.whl'):
  print("deleting " + wheel)
  os.remove(wheel)

# copy python tree to build folder
builddir = shutil.copytree(pythondir, os.path.join(olddir, 'build-python'))
os.chdir(builddir)

# copy shared object to the current folder so that
# it will show up in the installation at the expected location
os.putenv('LAMMPS_SHARED_LIB',os.path.basename(args.lib))
shutil.copy(args.lib,'lammps')

# create a virtual environment for building the wheel
shutil.rmtree('buildwheel', True)
try:
  txt = subprocess.check_output([sys.executable, '-m', 'venv', 'buildwheel'], stderr=subprocess.STDOUT, shell=False)
  print(txt.decode('UTF-8'))
except subprocess.CalledProcessError as err:
  sys.exit("Failed to create a virtual environment: {0}".format(err.output.decode('UTF-8')))

# now run the commands to build the wheel. those must be in a separate script
# and run in subprocess, since this will use the virtual environment and
# there is no simple way to return from that in python.
os.system(sys.executable + ' makewheel.py')

# copy wheel to final location
for wheel in glob.glob('lammps-*.whl'):
  if args.wheeldir:
    shutil.copy(wheel, args.wheeldir)
  else:
    shutil.copy(wheel, olddir)

# remove temporary folders and files
os.chdir(olddir)
shutil.rmtree('build-python', True)

# stop here if we were asked not to install the wheel we created
if args.noinstall:
  exit(0)

# install the wheel with pip. first try to install in the default environment.
# that will be a virtual environment, if active, or the system folder.
# if in a virtual environment, we must not use the python executable
# that is running this script (configured by cmake), but use "python"
# from the regular system path. The user may have changed to the virtual
# environment *after* running cmake.
# recent versions of pip will automatically drop to use the user folder
# in case the system folder is not writable.

# we use a subprocess so we can catch an exception on failure.
# we need to check whether pip refused to install because of a
# version of the module previously installed with distutils. those
# must be uninstalled manually. We must not ignore this and drop
# back to install into a (forced) user folder.

if "VIRTUAL_ENV" in os.environ:
  print("Installing wheel into virtual environment")
  py_exe = 'python'
else:
  print("Installing wheel into system site-packages folder")
  py_exe = sys.executable

try:
  txt = subprocess.check_output([py_exe, '-m', 'pip', 'install', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
  print(txt.decode('UTF-8'))
  sys.exit(0)
except subprocess.CalledProcessError as err:
  errmsg = err.output.decode('UTF-8')
  if errmsg.find("distutils installed"):
    sys.exit(errmsg + "You need to uninstall the LAMMPS python module manually first.\n")
try:
  print('Installing wheel into system site-packages folder failed. Trying user folder now')
  txt = subprocess.check_output([sys.executable, '-m', 'pip', 'install', '--user', '--force-reinstall', wheel], stderr=subprocess.STDOUT, shell=False)
  print(txt.decode('UTF-8'))
except:
  sys.exit('Failed to install wheel ' + wheel)