#!/usr/bin/env python """ Install.py tool to download, compile, and setup the kim-api library used to automate the steps described in the README file in this dir """ from __future__ import print_function import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') from install_helpers import fullpath, geturl parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # settings thisdir = fullpath('.') version = "kim-api-2.1.2" # help message HELP = """ Syntax from src dir: make lib-kim args="-b -v version -a kim-name" or: make lib-kim args="-b -a everything" or: make lib-kim args="-n -a kim-name" or: make lib-kim args="-p /usr/local/open-kim -a kim-name" Syntax from lib dir: python Install.py -b -v version -a kim-name or: python Install.py -b -a everything or: python Install.py -n -a kim-name or: python Install.py -p /usr/local/open-kim -a kim-name Examples: make lib-kim args="-b" # install KIM API lib with only example models make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model make lib-kim args="-b -a everything" # install KIM API lib with all models make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver See the list of all KIM models here: https://openkim.org/browse/models """ pgroup = parser.add_mutually_exclusive_group() pgroup.add_argument("-b", "--build", action="store_true", help="download and build base KIM API library with example Models.") 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, 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)") parser.add_argument("-vv", "--verbose", action="store_true", help="be more verbose about is happening while this script runs") args = parser.parse_args() # print help message and exit, if neither build nor path options are given if not args.build and not args.path and not args.nobuild: parser.print_help() sys.exit(HELP) buildflag = args.build pathflag = args.path is not None addflag = args.add is not None addmodelname = args.add everythingflag = False if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose if pathflag: buildflag = False kimdir = args.path if not os.path.isdir(kimdir): sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) url = "https://s3.openkim.org/kim-api/%s.txz" % version # set KIM API directory if pathflag: # configure LAMMPS to use existing kim-api installation with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) if args.nobuild and not os.path.isdir(kimdir): sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b") # download KIM tarball, unpack, build KIM if buildflag: # check to see if an installed kim-api already exists and wipe it out. if os.path.isdir(kimdir): print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir) shutil.rmtree(kimdir) # configure LAMMPS to use kim-api to be installed with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: pffile.write("%s" % kimdir) print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball print("Downloading kim-api tarball ...") geturl(url, "%s/%s.txz" % (thisdir, version)) print("Unpacking kim-api tarball ...") cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) 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) 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) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) # install kim-api print("Installing kim-api ...") cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) # remove source files print("Removing kim-api source and build files ...") cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired if everythingflag: print("Adding all OpenKIM models, this will take a while ...") cmd = '%s/bin/kim-api-collections-management install system OpenKIM' % (kimdir) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) # add single OpenKIM model if addflag: pf_path = os.path.join(thisdir, "kim-prefix.txt") if os.path.isfile(pf_path): cmd = 'cat %s' % pf_path kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if not os.path.isdir(kimdir): sys.exit("\nkim-api is not installed") # download single model cmd = '%s/bin/kim-api-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8"))