mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-09-01 16:53:59 +02:00
88 lines
2.2 KiB
Python
Executable File
88 lines
2.2 KiB
Python
Executable File
#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""EMSL Api.
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Usage:
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EMSL_api.py get_list_basis <db_path> [<elts>...]
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EMSL_api.py get_list_elements <db_path> <basis_name>
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EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
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EMSL_api.py get_list_formats
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EMSL_api.py create_db <db_path> <format> [--no-contraction]
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EMSL_api.py (-h | --help)
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EMSL_api.py --version
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Options:
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-h --help Show this screen.
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--version Show version.
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--no-contraction Basis functions are not contracted
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<db_path> is the path to the SQLite3 file containing the Basis sets.
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"""
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version = "0.1.2"
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import sys
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try:
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from docopt import docopt
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from EMSL_utility import EMSL_dump
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from EMSL_utility import format_dict
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from EMSL_utility import EMSL_local
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except:
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print "Run setup.py then source EMSL_api.rc"
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sys.exit(1)
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if __name__ == '__main__':
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arguments = docopt(__doc__, version='EMSL Api ' + version)
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if arguments["get_list_basis"]:
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db_path = arguments["<db_path>"]
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elts = arguments["<elts>"]
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e = EMSL_local(db_path=db_path)
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l = e.get_list_basis_available(elts)
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for i in l:
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print i
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elif arguments["get_list_elements"]:
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db_path = arguments["<db_path>"]
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basis_name = arguments["<basis_name>"]
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e = EMSL_local(db_path=db_path)
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l = e.get_list_element_available(basis_name)
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for i in l:
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print i
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elif arguments["get_basis_data"]:
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db_path = arguments["<db_path>"]
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basis_name = arguments["<basis_name>"]
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elts = arguments["<elts>"]
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e = EMSL_local(db_path=db_path)
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l = e.get_basis(basis_name, elts)
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for i in l:
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print i, '\n'
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elif arguments["get_list_formats"]:
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for i in format_dict:
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print i
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elif arguments["create_db"]:
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db_path = arguments["<db_path>"]
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format = arguments["<format>"]
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if format not in format_dict:
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print "Format %s doesn't exist. Run get_list_formats to get the list of formats." % (format)
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sys.exit(1)
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contraction = not arguments["--no-contraction"]
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e = EMSL_dump(
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db_path=db_path, format=format_dict[format], contraction=contraction)
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e.new_db()
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