lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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#!/usr/bin/env python

"""
Install.py tool to download, unpack, build, and link to the MS-CG library
used to automate the steps described in the README file in this dir
"""

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

sys.path.append('..')
from install_helpers import fullpath, geturl

parser = ArgumentParser(prog='Install.py',
                        description="LAMMPS library build wrapper script")

# settings

version = "1.7.3.1"
machine = "g++_simple"

# help message

HELP = """
Syntax from src dir: make lib-mscg args="-p [path] -m [suffix] -v [version]"
                 or: make lib-mscg args="-b -m [suffix]"
Syntax from lib dir: python Install.py -p [path]  -m [suffix] -v [version]
Syntax from lib dir: python Install.py -b -m [suffix]

Example:

make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release with settings compatible with "make serial"
make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release with settings compatible with "make mpi"
make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release
"""

# known checksums for different MSCG versions. used to validate the download.
checksums = { \
        '1.7.3.1' : '8c45e269ee13f60b303edd7823866a91', \
        }

# parse and process arguments

pgroup = parser.add_mutually_exclusive_group()
pgroup.add_argument("-b", "--build", action="store_true",
                    help="download and build the MSCG library")
pgroup.add_argument("-p", "--path",
                    help="specify folder of existing MSCG installation")
parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
                    help="set version of MSCG to download and build (default: %s)" % version)
parser.add_argument("-m", "--machine", default=machine, choices=['mpi', 'serial', 'g++_simple', 'intel_simple', 'lapack', 'mac'],
                    help="set machine suffix specifies which src/Make/Makefile.suffix to use. (default: %s)" % machine)

args = parser.parse_args()

# print help message and exit, if neither build nor path options are given
if not args.build and not args.path:
  parser.print_help()
  sys.exit(HELP)

buildflag = args.build
pathflag = args.path is not None
mscgpath = args.path
msuffix = args.machine
mscgver = args.version

# settings

url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver
tarname = "MS-CG-%s.tar.gz" % mscgver
tardir = "MSCG-release-%s" % mscgver

homepath = fullpath('.')
homedir = os.path.join(homepath, tardir)

if pathflag:
    if not os.path.isdir(mscgpath):
      sys.exit("MS-CG path %s does not exist" % mscgpath)
    homedir = fullpath(mscgpath)

# download and unpack MS-CG tarfile

if buildflag:
  print("Downloading MS-CG ...")
  tarname = os.path.join(homepath, tarname)
  geturl(url, tarname)

  print("Unpacking MS-CG tarfile ...")

  if os.path.exists(os.path.join(homepath, tardir)):
    shutil.rmtree(os.path.join(homepath, tardir))

  if tarfile.is_tarfile(tarname):
    tgz = tarfile.open(tarname)
    tgz.extractall(path=homepath)
    os.remove(tarname)
  else:
    sys.exit("File %s is not a supported archive", tarname)

  if os.path.basename(homedir) != tardir:
    if os.path.exists(homedir):
      shutil.rmtree(homedir)
    os.rename(os.path.join(homepath, tardir), homedir)

# build MS-CG

if buildflag:
  print("Building MS-CG ...")
  mkf = "Makefile.%s" % msuffix
  mkp = os.path.join(homedir, 'src', 'Make', mkf)
  if os.path.exists(mkp):
    shutil.copyfile(mkp, os.path.join(homedir, 'src', mkf))
  elif os.path.exists("Makefile.%s" % msuffix):
    shutil.copyfile("Makefile.%s" % msuffix, os.path.join(homedir, 'src', mkf))
  else:
    sys.exit("Cannot find Makefile.%s" % msuffix)
  try:
    cmd = 'make -C %s -f Makefile.%s' % (os.path.join(homedir, 'src'), msuffix)
    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
    print(txt.decode('UTF-8'))
  except subprocess.CalledProcessError as e:
    print("Make failed with:\n %s" % e.output.decode('UTF-8'))
    sys.exit(1)

  if not os.path.exists("Makefile.lammps"):
    print("Creating Makefile.lammps")
    if os.path.exists("Makefile.lammps.%s" % msuffix):
      shutil.copyfile('Makefile.lammps.%s' % msuffix, 'Makefile.lammps')
    else:
      shutil.copyfile('Makefile.lammps.default', 'Makefile.lammps')
  else: print("Makefile.lammps exists. Please check its settings")

# create 2 links in lib/mscg to MS-CG src dir

print("Creating links to MS-CG include and lib files")
if os.path.isfile("includelink") or os.path.islink("includelink"):
  os.remove("includelink")
if os.path.isfile("liblink") or os.path.islink("liblink"):
  os.remove("liblink")
os.symlink(os.path.join(homedir, 'src'), 'includelink')
os.symlink(os.path.join(homedir, 'src'), 'liblink')