Merge pull request #1638 from ellio167/kim-api-2.1.3 (9fc021d8) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/KIM.cmake

+2 −2

Original line number	Diff line number	Diff line
		@@ -28,8 +28,8 @@ if(PKG_KIM)
		message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
		endif()
		ExternalProject_Add(kim_build
		URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz
		URL_MD5 6ac52e14ef52967fc7858220b208cba5
		URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
		URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
		BINARY_DIR build
		CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

lib/kim/Install.py

+26 −10

Original line number	Diff line number	Diff line
		@@ -10,7 +10,7 @@ import sys, os, subprocess, shutil
		from argparse import ArgumentParser

		sys.path.append('..')
		from install_helpers import fullpath, geturl
		from install_helpers import fullpath, geturl, checkmd5sum

		parser = ArgumentParser(prog='Install.py',
		description="LAMMPS library build wrapper script")
		@@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py',
		# settings

		thisdir = fullpath('.')
		version = "kim-api-2.1.2"
		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

		@@ -50,7 +58,7 @@ 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,
		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)")
		@@ -73,6 +81,7 @@ if addflag and addmodelname == "everything":
		everythingflag = True
		buildflag = True
		verboseflag = args.verbose
		version = args.version

		if pathflag:
		buildflag = False
		@@ -81,7 +90,7 @@ if pathflag:
		sys.exit("KIM API path %s does not exist" % kimdir)
		kimdir = fullpath(kimdir)

		url = "https://s3.openkim.org/kim-api/%s.txz" % version
		url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version

		# set KIM API directory

		@@ -115,21 +124,28 @@ if buildflag:
		# download entire kim-api tarball

		print("Downloading kim-api tarball ...")
		geturl(url, "%s/%s.txz" % (thisdir, version))
		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 "%s"; tar -xJvf %s.txz' % (thisdir, version, version)
		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/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
		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/%s/build" && make -j2' % (thisdir, version)
		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"))
		@@ -137,7 +153,7 @@ if buildflag:
		# install kim-api

		print("Installing kim-api ...")
		cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version)
		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"))
		@@ -145,7 +161,7 @@ if buildflag:
		# remove source files

		print("Removing kim-api source and build files ...")
		cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version)
		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

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