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