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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00

Added qp_gaussian

This commit is contained in:
Anthony Scemama 2021-07-11 02:18:35 +02:00
parent a234e194ed
commit 4ddbe39338

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bin/qp_gaussian Executable file
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#!/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)