(WIP)
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
@ -1,4 +1,4 @@
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# TODO#!/usr/bin/env python
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#!/usr/bin/env python
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"""
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Install.py tool to download, compile, and setup the pace library
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@ -6,7 +6,10 @@ used to automate the steps described in the README file in this dir
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"""
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from __future__ import print_function
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import sys, subprocess
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import shutil
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import subprocess
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import sys
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from argparse import ArgumentParser
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sys.path.append('..')
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@ -19,19 +22,17 @@ version = 'v.2021.10.25.fix2'
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# known checksums for different PACE versions. used to validate the download.
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checksums = { \
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'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d',
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'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5',
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'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b',
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'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
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'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
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'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
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}
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'v.2021.2.3.upd2': '8fd1162724d349b930e474927197f20d',
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'v.2021.4.9': '4db54962fbd6adcf8c18d46e1798ceb5',
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'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b',
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'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
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'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
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'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
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}
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parser = ArgumentParser(prog='Install.py',
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description="LAMMPS library build wrapper script")
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# help message
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HELP = """
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@ -55,55 +56,68 @@ parser.add_argument("-v", "--version", default=version, choices=checksums.keys()
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help="set version of PACE library to download and build (default: %s)" % version)
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parser.add_argument("-vv", "--verbose", action="store_true",
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help="be more verbose about is happening while this script runs")
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parser.add_argument("-l", "--local", default=None,
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help="use local version of PACE library build")
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args = parser.parse_args()
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# print help message and exit, if neither build nor path options are given
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if not args.build:
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parser.print_help()
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sys.exit(HELP)
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parser.print_help()
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sys.exit(HELP)
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buildflag = args.build
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verboseflag = args.verbose
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version = args.version
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local = args.local
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archive_extension = "tar.gz"
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url = "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/%s.%s" % (version, archive_extension)
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unarchived_folder_name = "lammps-user-pace-%s"%(version)
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unarchived_folder_name = "lammps-user-pace-%s" % (version)
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# download PACE tarball, unpack, build PACE
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if buildflag:
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if not local:
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# download entire tarball
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print("Downloading pace tarball ...")
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archive_filename = "%s.%s" % (version, archive_extension)
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download_filename = "%s/%s" % (thisdir, archive_filename)
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print("Downloading from ", url, " to ", download_filename, end=" ")
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geturl(url, download_filename)
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print(" done")
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# download entire tarball
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# verify downloaded archive integrity via md5 checksum, if known.
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if version in checksums:
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if not checkmd5sum(checksums[version], archive_filename):
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sys.exit("Checksum for pace library does not match")
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print("Downloading pace tarball ...")
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archive_filename = "%s.%s" % (version, archive_extension)
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download_filename = "%s/%s" % (thisdir, archive_filename)
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print("Downloading from ",url," to ",download_filename, end=" ")
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geturl(url, download_filename)
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print(" done")
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print("Unpacking pace tarball ...")
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src_folder = thisdir + "/src"
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cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (
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thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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else:
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# copy from local version of library PACE
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print("Copy pace from ", local)
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src_folder = thisdir + "/src"
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shutil.copytree(local, src_folder,
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# ignore=lambda (s1,s2): ('.git' in s1 or '.git' in s2),
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dirs_exist_ok=True)
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# verify downloaded archive integrity via md5 checksum, if known.
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if version in checksums:
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if not checkmd5sum(checksums[version], archive_filename):
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sys.exit("Checksum for pace library does not match")
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print("Unpacking pace tarball ...")
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src_folder = thisdir+"/src"
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cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (thisdir, src_folder, archive_filename, unarchived_folder_name, src_folder)
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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# build
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print("Building libpace ...")
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cmd = 'make lib -j2'
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txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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if verboseflag:
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print(txt.decode("UTF-8"))
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# build
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print("Building libpace ...")
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cmd = 'make lib -j2'
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txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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if verboseflag:
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print(txt.decode("UTF-8"))
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# remove source files
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# remove source files
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print("Removing pace build files and archive ...")
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cmd = 'make clean-build'
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if not local:
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cmd = ('rm %s;' % (download_filename))+cmd
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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print("Removing pace build files and archive ...")
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cmd = 'rm %s; make clean-build' % (download_filename)
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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@ -5,8 +5,14 @@ SHELL = /bin/sh
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YAML_CPP_PATH = src/yaml-cpp
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YAML_CPP_INC = $(YAML_CPP_PATH)/include
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WIGNER_CPP_INC = src/wigner-cpp/include/wigner
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CNPY_CPP_PATH = src/cnpy
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CNPY_CPP_INC = $(CNPY_CPP_PATH)
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CNPY_SRC_FILES = $(CNPY_CPP_PATH)/cnpy.cpp
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SRC_FILES = $(wildcard src/ML-PACE/*.cpp)
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SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES))
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SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) $(CNPY_SRC_FILES)
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# ------ DEFINITIONS ------
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@ -15,7 +21,7 @@ OBJ = $(SRC:.cpp=.o)
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# ------ SETTINGS ------
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CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC)
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CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS
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ARCHIVE = ar
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ARCHFLAG = -rc
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@ -1,3 +1,3 @@
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pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include
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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
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pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp
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pace_SYSPATH =
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pace_SYSPATH =
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