Some adjustments to kim Install.py

#!/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

"""

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,re,subprocess,shutil

import sys, os, subprocess, shutil

from argparse import ArgumentParser

sys.path.append('..')

from install_helpers import error,fullpath,which,geturl

from install_helpers import fullpath, geturl

parser = ArgumentParser(prog='Install.py',

                        description="LAMMPS library build wrapper script")

# settings

thisdir = fullpath('.')

version = "kim-api-v2-2.0.0-beta.3"

# help message

help = """

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 /home/bob/kim -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 /home/bob/kim -a kim-name

specify one or more options, order does not matter

  -v = version of KIM API library to use

       default = kim-api-v2.0.0-beta.3 (current as of December 2018)

  -b = download and build base KIM API library with example Models

       this will delete any previous installation in the current folder

  -n = do NOT download and build base KIM API library.

       Use an existing installation

  -p = specify install prefix of KIM API installation (implies -n)

  -a = add single KIM model or model driver with kim-name

       to existing KIM API lib (see example below).

       If kim-name = everything, then rebuild KIM API library with

       *all* available OpenKIM Models (make take a long time).

  -vv = be more verbose about what is happening while the script runs

                 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="-a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002"  # Ditto plus one model

make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # 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

make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002"    # only add one model or model driver

See the list of KIM model drivers here:

https://openkim.org/kim-items/model-drivers/alphabetical

in the "What is in the KIM API source package?" section

"""

# parse args

args = sys.argv[1:]

nargs = len(args)

if nargs == 0: error(help=help)

thisdir = fullpath('.')

version = "kim-api-v2-2.0.0-beta.3"

buildflag = False

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

addflag = False

verboseflag = False

pathflag = False

iarg = 0

while iarg < len(args):

  if args[iarg] == "-v":

    if iarg+2 > len(args): error(help=help)

    version = args[iarg+1]

    iarg += 2

  elif args[iarg] == "-b":

if addflag and addmodelname == "everything":

  everythingflag = True

  buildflag = True

    iarg += 1

  elif args[iarg] == "-n":

    buildflag = False

    iarg += 1

  elif args[iarg] == "-p":

    if iarg+2 > len(args): error(help=help)

    kimdir = fullpath(args[iarg+1])

    pathflag = True

verboseflag = args.verbose

if pathflag:

  buildflag = False

    iarg += 2

  elif args[iarg] == "-a":

    addflag = True

    if iarg+2 > len(args): error(help=help)

    addmodelname = args[iarg+1]

    if addmodelname == "everything":

      buildflag = True

      everythingflag = True

      addflag = False

    iarg += 2

  elif args[iarg] == "-vv":

    verboseflag = True

    iarg += 1

  else: error(help=help)

  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:

  if not os.path.isdir(kimdir):

    print("\nkim-api is not installed at %s" % kimdir)

    error(help=help)

  # 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:

  print("Building kim-api ...")

  cmd = 'cd "%s/%s/build" && make' % (thisdir, version)

  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)

  if verboseflag: print(txt.decode("UTF-8"))

  if verboseflag:

    print(txt.decode("UTF-8"))

  # install kim-api

  print("Installing kim-api ...")

  cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)

  txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)

  if verboseflag: print(txt.decode("UTF-8"))

  if verboseflag:

    print(txt.decode("UTF-8"))

  # remove source files

    print("Adding all OpenKIM models, this will take a while ...")

    cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir)

    txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)

    if verboseflag: print(txt.decode("UTF-8"))

    if verboseflag:

      print(txt.decode("UTF-8"))

# add single OpenKIM model

if addflag:

    kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

  if not os.path.isdir(kimdir):

    print("\nkim-api is not installed")

    error(help=help)

    sys.exit("\nkim-api is not installed")

  # download single model

  cmd = '%s/bin/kim-api-v2-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"))

  if verboseflag:

    print(txt.decode("UTF-8"))