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lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
This commit is contained in:
Yury Lysogorskiy
2022-06-23 16:55:56 +02:00
parent 6d6346feef
commit bd10d17be9
3 changed files with 64 additions and 44 deletions
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94
lib/pace/Install.py
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@ -1,4 +1,4 @@
# TODO#!/usr/bin/env python
#!/usr/bin/env python
"""
Install.py tool to download, compile, and setup the pace library
@ -6,7 +6,10 @@ used to automate the steps described in the README file in this dir
"""
from __future__ import print_function
import sys, subprocess
import shutil
import subprocess
import sys
from argparse import ArgumentParser
sys.path.append('..')
@ -19,19 +22,17 @@ version = 'v.2021.10.25.fix2'
# known checksums for different PACE versions. used to validate the download.
checksums = { \
'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d',
'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5',
'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b',
'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
}
'v.2021.2.3.upd2': '8fd1162724d349b930e474927197f20d',
'v.2021.4.9': '4db54962fbd6adcf8c18d46e1798ceb5',
'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b',
'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
}
parser = ArgumentParser(prog='Install.py',
description="LAMMPS library build wrapper script")
# help message
HELP = """
@ -55,55 +56,68 @@ parser.add_argument("-v", "--version", default=version, choices=checksums.keys()
help="set version of PACE library to download and build (default: %s)" % version)
parser.add_argument("-vv", "--verbose", action="store_true",
help="be more verbose about is happening while this script runs")
parser.add_argument("-l", "--local", default=None,
help="use local version of PACE library build")
args = parser.parse_args()
# print help message and exit, if neither build nor path options are given
if not args.build:
parser.print_help()
sys.exit(HELP)
parser.print_help()
sys.exit(HELP)
buildflag = args.build
verboseflag = args.verbose
version = args.version
local = args.local
archive_extension = "tar.gz"
url = "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/%s.%s" % (version, archive_extension)
unarchived_folder_name = "lammps-user-pace-%s"%(version)
unarchived_folder_name = "lammps-user-pace-%s" % (version)
# download PACE tarball, unpack, build PACE
if buildflag:
if not local:
# download entire tarball
print("Downloading pace tarball ...")
archive_filename = "%s.%s" % (version, archive_extension)
download_filename = "%s/%s" % (thisdir, archive_filename)
print("Downloading from ", url, " to ", download_filename, end=" ")
geturl(url, download_filename)
print(" done")
# download entire tarball
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], archive_filename):
sys.exit("Checksum for pace library does not match")
print("Downloading pace tarball ...")
archive_filename = "%s.%s" % (version, archive_extension)
download_filename = "%s/%s" % (thisdir, archive_filename)
print("Downloading from ",url," to ",download_filename, end=" ")
geturl(url, download_filename)
print(" done")
print("Unpacking pace tarball ...")
src_folder = thisdir + "/src"
cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (
thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
else:
# copy from local version of library PACE
print("Copy pace from ", local)
src_folder = thisdir + "/src"
shutil.copytree(local, src_folder,
# ignore=lambda (s1,s2): ('.git' in s1 or '.git' in s2),
dirs_exist_ok=True)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], archive_filename):
sys.exit("Checksum for pace library does not match")
print("Unpacking pace tarball ...")
src_folder = thisdir+"/src"
cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
# build
print("Building libpace ...")
cmd = 'make lib -j2'
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag:
print(txt.decode("UTF-8"))
# build
print("Building libpace ...")
cmd = 'make lib -j2'
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag:
print(txt.decode("UTF-8"))
# remove source files
# remove source files
print("Removing pace build files and archive ...")
cmd = 'make clean-build'
if not local:
cmd = ('rm %s;' % (download_filename))+cmd
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
print("Removing pace build files and archive ...")
cmd = 'rm %s; make clean-build' % (download_filename)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)