qp2/bin/qp_basis

#!/usr/bin/env python3
# -*- coding: utf-8 -*-

"""
Installs basis sets in the data directory from Basis Set Exchange.

Usage:
  qp_basis list 
  qp_basis get BSE_BASIS 
  qp_basis install BSE_BASIS QP_BASIS


"""


import sys
import os
import subprocess

try:
    from docopt import docopt
    from qp_path import QP_ROOT
except ImportError:
    print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
    print("(`source ${QP_ROOT}/quantum_package.rc`)")
    sys.exit(1)


def main(arguments):
    """Main function"""

    if arguments["list"]:
        os.system("bse list-basis-sets")

    elif arguments["install"]:
        bse_basis = arguments["BSE_BASIS"]
        qp_basis  = arguments["QP_BASIS"]
        for character in """"[]{}()*&%$#!;:,<>?'|\\""":
          if character in qp_basis:
             print("Invalid character %s in QP_BASIS"%character)
             sys.exit(1)
        path = QP_ROOT+"/data/basis/"+qp_basis
        os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))

    elif arguments["get"]:
        bse_basis = arguments["BSE_BASIS"]
        os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))


if __name__ == '__main__':
    ARGS = docopt(__doc__)
    main(ARGS)