forked from lijiext/lammps
191 lines
6.8 KiB
Python
191 lines
6.8 KiB
Python
#!/usr/bin/env python
|
|
|
|
"""
|
|
Install.py tool to download, compile, and setup the kim-api library
|
|
used to automate the steps described in the README file in this dir
|
|
"""
|
|
|
|
from __future__ import print_function
|
|
import sys, os, subprocess, shutil
|
|
from argparse import ArgumentParser
|
|
|
|
sys.path.append('..')
|
|
from install_helpers import fullpath, geturl, checkmd5sum
|
|
|
|
parser = ArgumentParser(prog='Install.py',
|
|
description="LAMMPS library build wrapper script")
|
|
|
|
# settings
|
|
|
|
thisdir = fullpath('.')
|
|
version = "2.1.3"
|
|
|
|
# known checksums for different KIM-API versions. used to validate the download.
|
|
checksums = { \
|
|
'2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \
|
|
'2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \
|
|
}
|
|
|
|
|
|
|
|
# help message
|
|
|
|
HELP = """
|
|
Syntax from src dir: make lib-kim args="-b -v version -a kim-name"
|
|
or: make lib-kim args="-b -a everything"
|
|
or: make lib-kim args="-n -a kim-name"
|
|
or: make lib-kim args="-p /usr/local/open-kim -a kim-name"
|
|
Syntax from lib dir: python Install.py -b -v version -a kim-name
|
|
or: python Install.py -b -a everything
|
|
or: python Install.py -n -a kim-name
|
|
or: python Install.py -p /usr/local/open-kim -a kim-name
|
|
|
|
Examples:
|
|
|
|
make lib-kim args="-b" # install KIM API lib with only example models
|
|
make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model
|
|
make lib-kim args="-b -a everything" # install KIM API lib with all models
|
|
make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver
|
|
|
|
See the list of all KIM models here:
|
|
https://openkim.org/browse/models
|
|
"""
|
|
|
|
pgroup = parser.add_mutually_exclusive_group()
|
|
pgroup.add_argument("-b", "--build", action="store_true",
|
|
help="download and build base KIM API library with example Models.")
|
|
pgroup.add_argument("-n", "--nobuild", action="store_true",
|
|
help="use the previously downloaded and compiled base KIM API.")
|
|
pgroup.add_argument("-p", "--path",
|
|
help="specify location of existing KIM API installation.")
|
|
parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
|
|
help="set version of KIM API library to download and build (default: %s)" % version)
|
|
parser.add_argument("-a", "--add",
|
|
help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)")
|
|
parser.add_argument("-vv", "--verbose", action="store_true",
|
|
help="be more verbose about is happening while this script runs")
|
|
|
|
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 and not args.nobuild:
|
|
parser.print_help()
|
|
sys.exit(HELP)
|
|
|
|
buildflag = args.build
|
|
pathflag = args.path is not None
|
|
addflag = args.add is not None
|
|
addmodelname = args.add
|
|
everythingflag = False
|
|
if addflag and addmodelname == "everything":
|
|
everythingflag = True
|
|
buildflag = True
|
|
verboseflag = args.verbose
|
|
version = args.version
|
|
|
|
if pathflag:
|
|
buildflag = False
|
|
kimdir = args.path
|
|
if not os.path.isdir(kimdir):
|
|
sys.exit("KIM API path %s does not exist" % kimdir)
|
|
kimdir = fullpath(kimdir)
|
|
|
|
url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version
|
|
|
|
# set KIM API directory
|
|
|
|
if pathflag:
|
|
# configure LAMMPS to use existing kim-api installation
|
|
with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
|
|
pffile.write("%s" % kimdir)
|
|
|
|
print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir))
|
|
else:
|
|
kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
|
|
if args.nobuild and not os.path.isdir(kimdir):
|
|
sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b")
|
|
|
|
# download KIM tarball, unpack, build KIM
|
|
if buildflag:
|
|
|
|
# check to see if an installed kim-api already exists and wipe it out.
|
|
|
|
if os.path.isdir(kimdir):
|
|
print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir)
|
|
shutil.rmtree(kimdir)
|
|
|
|
# configure LAMMPS to use kim-api to be installed
|
|
|
|
with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
|
|
pffile.write("%s" % kimdir)
|
|
|
|
print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir))
|
|
|
|
# download entire kim-api tarball
|
|
|
|
print("Downloading kim-api tarball ...")
|
|
filename = "kim-api-%s.txz" % version
|
|
geturl(url, "%s/%s" % (thisdir, filename))
|
|
|
|
# verify downloaded archive integrity via md5 checksum, if known.
|
|
if version in checksums:
|
|
if not checkmd5sum(checksums[version], filename):
|
|
sys.exit("Checksum for KIM-API library does not match")
|
|
|
|
print("Unpacking kim-api tarball ...")
|
|
cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename)
|
|
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
|
|
# configure kim-api
|
|
|
|
print("Configuring kim-api ...")
|
|
cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
|
|
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
if verboseflag: print(txt.decode("UTF-8"))
|
|
|
|
# build kim-api
|
|
print("Building kim-api ...")
|
|
cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version)
|
|
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
if verboseflag:
|
|
print(txt.decode("UTF-8"))
|
|
|
|
# install kim-api
|
|
|
|
print("Installing kim-api ...")
|
|
cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version)
|
|
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
if verboseflag:
|
|
print(txt.decode("UTF-8"))
|
|
|
|
# remove source files
|
|
|
|
print("Removing kim-api source and build files ...")
|
|
cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version)
|
|
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
|
|
# add all OpenKIM models, if desired
|
|
if everythingflag:
|
|
print("Adding all OpenKIM models, this will take a while ...")
|
|
cmd = '%s/bin/kim-api-collections-management install system OpenKIM' % (kimdir)
|
|
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
if verboseflag:
|
|
print(txt.decode("UTF-8"))
|
|
|
|
# add single OpenKIM model
|
|
if addflag:
|
|
|
|
pf_path = os.path.join(thisdir, "kim-prefix.txt")
|
|
if os.path.isfile(pf_path):
|
|
cmd = 'cat %s' % pf_path
|
|
kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
|
|
if not os.path.isdir(kimdir):
|
|
sys.exit("\nkim-api is not installed")
|
|
|
|
# download single model
|
|
cmd = '%s/bin/kim-api-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
|
|
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
|
|
if verboseflag:
|
|
print(txt.decode("UTF-8"))
|