mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:03:30 +01:00
84 lines
1.7 KiB
Python
Executable File
84 lines
1.7 KiB
Python
Executable File
#!/usr/bin/env python3
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#
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"""
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Runs a Quantum Package calculation using a Gaussian input file.
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Usage:
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qp_gaussian INPUT
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"""
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# Requires pymatgen (https://pymatgen.org/)
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# pip install pymatgen
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import os
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import sys
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import os.path
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try:
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import qp_path
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except ImportError:
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print("source quantum_package.rc")
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from docopt import docopt
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import pymatgen
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from pymatgen.io.gaussian import GaussianInput
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def main(arguments):
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filename = arguments["INPUT"]
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with open(filename,'r') as f:
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text = f.read()
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in_file = GaussianInput.from_string(text)
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d = in_file.as_dict()
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charge = ("%d"%(d["charge"])).replace('-','m')
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basis = d["basis_set"]
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mult = d["spin_multiplicity"]
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natoms = len(d["molecule"]["sites"])
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with open("g09.xyz","w") as f:
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f.write("%d\n"%natoms)
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f.write("%s\n"%d["title"])
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f.write("%s\n"%in_file.get_cart_coords())
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if basis is None:
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print("Basis set not found. Use '/' before basis set")
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sys.exit(1)
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command = f"rm -rf g09.ezfio"
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os.system(command)
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command = f"qp_create_ezfio -c {charge} -m {mult} g09.xyz -b {basis} -o g09.ezfio"
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os.system(command)
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command = f"rm -rf g09.xyz"
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os.system(command)
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command = f"qp_run scf g09.ezfio"
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os.system(command)
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command = f"qp_set_frozen_core g09.ezfio"
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os.system(command)
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if d["functional"] == "FCI":
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command = f"qp_run fci g09.ezfio"
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elif d["functional"] == "CIS":
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command = f"qp_run cis g09.ezfio"
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elif d["functional"] == "CISD":
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command = f"qp_run cisd g09.ezfio"
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os.system(command)
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if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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main(ARGUMENTS)
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