forked from lijiext/lammps
Some adjustments to kim Install.py
This commit is contained in:
Ryan S. Elliott
parent
23ce00f366
commit
a9b0fb9e9d
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@ -1,46 +1,43 @@
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#!/usr/bin/env python
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# install.py tool to download, compile, and setup the kim-api library
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# used to automate the steps described in the README file in this dir
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"""
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Install.py tool to download, compile, and setup the kim-api library
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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,os,re,subprocess,shutil
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import sys, os, subprocess, shutil
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from argparse import ArgumentParser
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sys.path.append('..')
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from install_helpers import error,fullpath,which,geturl
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from install_helpers import fullpath, geturl
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parser = ArgumentParser(prog='Install.py',
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description="LAMMPS library build wrapper script")
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# settings
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thisdir = fullpath('.')
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version = "kim-api-v2-2.0.0-beta.3"
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# help message
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help = """
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HELP = """
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Syntax from src dir: make lib-kim args="-b -v version -a kim-name"
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or: make lib-kim args="-b -a everything"
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or: make lib-kim args="-n -a kim-name"
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or: make lib-kim args="-p /home/bob/kim -a kim-name"
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or: make lib-kim args="-p /usr/local/open-kim -a kim-name"
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Syntax from lib dir: python Install.py -b -v version -a kim-name
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or: python Install.py -b -a everything
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or: python Install.py -n -a kim-name
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or: python Install.py -p /home/bob/kim -a kim-name
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specify one or more options, order does not matter
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-v = version of KIM API library to use
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default = kim-api-v2.0.0-beta.3 (current as of December 2018)
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-b = download and build base KIM API library with example Models
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this will delete any previous installation in the current folder
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-n = do NOT download and build base KIM API library.
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Use an existing installation
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-p = specify install prefix of KIM API installation (implies -n)
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-a = add single KIM model or model driver with kim-name
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to existing KIM API lib (see example below).
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If kim-name = everything, then rebuild KIM API library with
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*all* available OpenKIM Models (make take a long time).
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-vv = be more verbose about what is happening while the script runs
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or: python Install.py -p /usr/local/open-kim -a kim-name
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Examples:
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make lib-kim args="-b" # install KIM API lib with only example models
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make lib-kim args="-a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model
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make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model
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make lib-kim args="-b -a everything" # install KIM API lib with all models
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make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver
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make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # only add one model or model driver
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See the list of KIM model drivers here:
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https://openkim.org/kim-items/model-drivers/alphabetical
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@ -53,62 +50,49 @@ https://openkim.org/kim-api
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in the "What is in the KIM API source package?" section
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"""
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# parse args
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pgroup = parser.add_mutually_exclusive_group()
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pgroup.add_argument("-b", "--build", action="store_true",
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help="download and build base KIM API library with example Models.")
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pgroup.add_argument("-n", "--nobuild", action="store_true",
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help="use the previously downloaded and compiled base KIM API.")
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pgroup.add_argument("-p", "--path",
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help="specify location of existing KIM API installation.")
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parser.add_argument("-v", "--version", default=version,
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help="set version of KIM API library to download and build (default: %s)" % version)
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parser.add_argument("-a", "--add",
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help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)")
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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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args = sys.argv[1:]
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nargs = len(args)
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if nargs == 0: error(help=help)
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args = parser.parse_args()
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thisdir = fullpath('.')
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version = "kim-api-v2-2.0.0-beta.3"
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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 and not args.path and not args.nobuild:
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parser.print_help()
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sys.exit(HELP)
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buildflag = False
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buildflag = args.build
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pathflag = args.path is not None
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addflag = args.add is not None
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addmodelname = args.add
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everythingflag = False
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addflag = False
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verboseflag = False
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pathflag = False
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iarg = 0
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while iarg < len(args):
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if args[iarg] == "-v":
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if iarg+2 > len(args): error(help=help)
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version = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-b":
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buildflag = True
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iarg += 1
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elif args[iarg] == "-n":
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buildflag = False
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iarg += 1
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elif args[iarg] == "-p":
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if iarg+2 > len(args): error(help=help)
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kimdir = fullpath(args[iarg+1])
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pathflag = True
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buildflag = False
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iarg += 2
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elif args[iarg] == "-a":
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addflag = True
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if iarg+2 > len(args): error(help=help)
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addmodelname = args[iarg+1]
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if addmodelname == "everything":
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buildflag = True
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if addflag and addmodelname == "everything":
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everythingflag = True
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addflag = False
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iarg += 2
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elif args[iarg] == "-vv":
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verboseflag = True
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iarg += 1
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else: error(help=help)
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buildflag = True
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verboseflag = args.verbose
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if pathflag:
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buildflag = False
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kimdir = args.path
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if not os.path.isdir(kimdir):
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sys.exit("KIM API path %s does not exist" % kimdir)
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kimdir = fullpath(kimdir)
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url = "https://s3.openkim.org/kim-api/%s.txz" % version
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# set KIM API directory
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if pathflag:
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if not os.path.isdir(kimdir):
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print("\nkim-api is not installed at %s" % kimdir)
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error(help=help)
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# configure LAMMPS to use existing kim-api installation
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with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
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pffile.write("%s" % kimdir)
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@ -116,6 +100,8 @@ if pathflag:
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print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir))
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else:
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kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version)
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if args.nobuild and not os.path.isdir(kimdir):
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sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b")
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# download KIM tarball, unpack, build KIM
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if buildflag:
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@ -136,10 +122,10 @@ if buildflag:
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# download entire kim-api tarball
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print("Downloading kim-api tarball ...")
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geturl(url,"%s/%s.txz" % (thisdir,version))
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geturl(url, "%s/%s.txz" % (thisdir, version))
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print("Unpacking kim-api tarball ...")
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cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version)
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subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version)
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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# configure kim-api
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@ -150,29 +136,32 @@ if buildflag:
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# build kim-api
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print("Building kim-api ...")
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cmd = 'cd "%s/%s/build" && make' % (thisdir,version)
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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if verboseflag: print(txt.decode("UTF-8"))
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cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
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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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# install kim-api
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print("Installing kim-api ...")
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cmd = 'cd "%s/%s/build" && make install' % (thisdir,version)
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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if verboseflag: print(txt.decode("UTF-8"))
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cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)
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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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print("Removing kim-api source and build files ...")
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cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
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subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version)
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subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
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# add all OpenKIM models, if desired
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if everythingflag:
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print("Adding all OpenKIM models, this will take a while ...")
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cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir)
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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if verboseflag: print(txt.decode("UTF-8"))
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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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# add single OpenKIM model
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if addflag:
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@ -183,10 +172,10 @@ if addflag:
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kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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if not os.path.isdir(kimdir):
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print("\nkim-api is not installed")
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error(help=help)
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sys.exit("\nkim-api is not installed")
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# download single model
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cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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if verboseflag: print (txt.decode("UTF-8"))
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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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