mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
84 lines
1.7 KiB
Python
Executable File
84 lines
1.7 KiB
Python
Executable File
#!/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)
|