qp2/bin/qp_gaussian

#!/usr/bin/env python3
#
"""
Runs a Quantum Package calculation using a Gaussian input file.

Usage:
      qp_gaussian INPUT

"""

# Requires pymatgen (https://pymatgen.org/)
# pip install pymatgen


import os
import sys
import os.path

try:
    import qp_path
except ImportError:
    print("source quantum_package.rc")

from docopt import docopt
import pymatgen
from pymatgen.io.gaussian import GaussianInput


def main(arguments):

    filename = arguments["INPUT"]

    with open(filename,'r') as f:
        text = f.read()

    in_file = GaussianInput.from_string(text)

    d = in_file.as_dict()
    charge = ("%d"%(d["charge"])).replace('-','m')
    basis  = d["basis_set"]
    mult   = d["spin_multiplicity"]
    natoms = len(d["molecule"]["sites"])
    with open("g09.xyz","w") as f:
      f.write("%d\n"%natoms)
      f.write("%s\n"%d["title"])
      f.write("%s\n"%in_file.get_cart_coords())

    if basis is None:
       print("Basis set not found. Use '/' before basis set")
       sys.exit(1)

    command = f"rm -rf g09.ezfio"
    os.system(command)

    command = f"qp_create_ezfio -c {charge} -m {mult} g09.xyz -b {basis} -o g09.ezfio"
    os.system(command)

    command = f"rm -rf g09.xyz"
    os.system(command)

    command = f"qp_run scf g09.ezfio"
    os.system(command)

    command = f"qp_set_frozen_core g09.ezfio"
    os.system(command)

    if d["functional"] == "FCI":
      command = f"qp_run fci g09.ezfio"
    elif d["functional"] == "CIS":
      command = f"qp_run cis g09.ezfio"
    elif d["functional"] == "CISD":
      command = f"qp_run cisd g09.ezfio"

    os.system(command)

    




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