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https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
55 lines
1.2 KiB
Python
Executable File
55 lines
1.2 KiB
Python
Executable File
#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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"""
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Installs basis sets in the data directory from Basis Set Exchange.
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Usage:
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qp_basis list
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qp_basis get BSE_BASIS
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qp_basis install BSE_BASIS QP_BASIS
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"""
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import sys
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import os
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import subprocess
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try:
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from docopt import docopt
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from qp_path import QP_ROOT
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except ImportError:
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print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
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print("(`source ${QP_ROOT}/quantum_package.rc`)")
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sys.exit(1)
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def main(arguments):
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"""Main function"""
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if arguments["list"]:
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os.system("bse list-basis-sets")
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elif arguments["install"]:
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bse_basis = arguments["BSE_BASIS"]
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qp_basis = arguments["QP_BASIS"]
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for character in """"[]{}()*&%$#!;:,<>?'|\\""":
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if character in qp_basis:
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print("Invalid character %s in QP_BASIS"%character)
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sys.exit(1)
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path = QP_ROOT+"/data/basis/"+qp_basis
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os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))
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elif arguments["get"]:
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bse_basis = arguments["BSE_BASIS"]
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os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))
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if __name__ == '__main__':
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ARGS = docopt(__doc__)
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main(ARGS)
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