lammps/lib/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

from __future__ import print_function
import sys,os,re,subprocess,shutil
sys.path.append('..')
from install_helpers import error,fullpath,which,geturl

# 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 /home/bob/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

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

See the list of all KIM models here:
https://openkim.org/kim-items/models/by-model-drivers

See the list of example KIM models included by default here:
https://openkim.org/kim-api
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
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":
    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
    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)

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)

# 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' % (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 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-v2-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):
    print("\nkim-api is not installed")
    error(help=help)

  # 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"))