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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 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 from __future__ import print_function
import sys, subprocess
import shutil
import subprocess
import sys
from argparse import ArgumentParser from argparse import ArgumentParser
sys.path.append('..') sys.path.append('..')
@ -19,19 +22,17 @@ version = 'v.2021.10.25.fix2'
# known checksums for different PACE versions. used to validate the download. # known checksums for different PACE versions. used to validate the download.
checksums = { \ checksums = { \
'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d', 'v.2021.2.3.upd2': '8fd1162724d349b930e474927197f20d',
'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5', 'v.2021.4.9': '4db54962fbd6adcf8c18d46e1798ceb5',
'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b',
'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', 'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f' 'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
} }
parser = ArgumentParser(prog='Install.py', parser = ArgumentParser(prog='Install.py',
description="LAMMPS library build wrapper script") description="LAMMPS library build wrapper script")
# help message # help message
HELP = """ 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) help="set version of PACE library to download and build (default: %s)" % version)
parser.add_argument("-vv", "--verbose", action="store_true", parser.add_argument("-vv", "--verbose", action="store_true",
help="be more verbose about is happening while this script runs") 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() args = parser.parse_args()
# print help message and exit, if neither build nor path options are given # print help message and exit, if neither build nor path options are given
if not args.build: if not args.build:
parser.print_help() parser.print_help()
sys.exit(HELP) sys.exit(HELP)
buildflag = args.build buildflag = args.build
verboseflag = args.verbose verboseflag = args.verbose
version = args.version version = args.version
local = args.local
archive_extension = "tar.gz" archive_extension = "tar.gz"
url = "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/%s.%s" % (version, archive_extension) 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 # download PACE tarball, unpack, build PACE
if buildflag: 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 ...") print("Unpacking pace tarball ...")
archive_filename = "%s.%s" % (version, archive_extension) src_folder = thisdir + "/src"
download_filename = "%s/%s" % (thisdir, archive_filename) cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (
print("Downloading from ",url," to ",download_filename, end=" ") thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
geturl(url, download_filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
print(" done") 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 ...") # build
src_folder = thisdir+"/src" print("Building libpace ...")
cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder) cmd = 'make lib -j2'
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag:
print(txt.decode("UTF-8"))
# build # remove source files
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 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)

10
lib/pace/Makefile
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@ -5,8 +5,14 @@ SHELL = /bin/sh
YAML_CPP_PATH = src/yaml-cpp YAML_CPP_PATH = src/yaml-cpp
YAML_CPP_INC = $(YAML_CPP_PATH)/include YAML_CPP_INC = $(YAML_CPP_PATH)/include
WIGNER_CPP_INC = src/wigner-cpp/include/wigner
CNPY_CPP_PATH = src/cnpy
CNPY_CPP_INC = $(CNPY_CPP_PATH)
CNPY_SRC_FILES = $(CNPY_CPP_PATH)/cnpy.cpp
SRC_FILES = $(wildcard src/ML-PACE/*.cpp) SRC_FILES = $(wildcard src/ML-PACE/*.cpp)
SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) $(CNPY_SRC_FILES)
# ------ DEFINITIONS ------ # ------ DEFINITIONS ------
@ -15,7 +21,7 @@ OBJ = $(SRC:.cpp=.o)
# ------ SETTINGS ------ # ------ SETTINGS ------
CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS
ARCHIVE = ar ARCHIVE = ar
ARCHFLAG = -rc ARCHFLAG = -rc

4
lib/pace/Makefile.lammps
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@ -1,3 +1,3 @@
pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include/wigner -DEXTRA_C_PROJECTIONS
pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp
pace_SYSPATH = pace_SYSPATH =