mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-08-24 21:41:44 +02:00
165 lines
5.3 KiB
Python
Executable File
165 lines
5.3 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 list_basis [--atom=<atom_name>...]
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[--db_path=<db_path>]
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EMSL_api.py list_atoms --basis=<basis_name>
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[--db_path=<db_path>]
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EMSL_api.py get_basis_data --basis=<basis_name>
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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[--with_l]
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[(--save [--path=<path>])]
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EMSL_api.py list_formats
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EMSL_api.py create_db --db_path=<db_path>
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--format=<format>
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[--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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By default is $EMSL_API_ROOT/db/Gausian_uk.db
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Example of use:
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./EMSL_api.py list_basis --atom Al --atom U
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./EMSL_api.py list_atoms --basis ANO-RCC
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./EMSL_api.py get_basis_data --basis 3-21++G*
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"""
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version = "0.2.2"
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import sys
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import os
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from src.docopt import docopt
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from src.EMSL_utility import EMSL_dump
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from src.EMSL_utility import EMSL_local, checkSQLite3
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if __name__ == '__main__':
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arguments = docopt(__doc__, version='EMSL Api ' + version)
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# ___
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# | ._ o _|_
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# _|_ | | | |_
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#
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if arguments["--db_path"]:
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db_path = arguments["--db_path"]
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else:
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db_path = os.path.dirname(__file__) + "/db/Gamess-us.db"
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# Check the db
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try:
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if not(arguments['create_db']):
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db_path, db_path_changed = checkSQLite3(db_path)
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except:
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sys.exit(1)
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# _ _ _ ______ _
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# | | (_) | | | ___ \ (_)
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# | | _ ___| |_ | |_/ / __ _ ___ _ ___
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# | | | / __| __| | ___ \/ _` / __| / __|
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# | |___| \__ \ |_ | |_/ / (_| \__ \ \__ \
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# \_____/_|___/\__| \____/ \__,_|___/_|___/
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if arguments["list_basis"]:
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e = EMSL_local(db_path=db_path)
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elts = arguments["--atom"]
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l = e.get_list_basis_available(elts)
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for name, des, n in l:
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print name, "(",n,")","|", des
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# _ _ _ _____ _ _
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# | | (_) | | | ___| | | |
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# | | _ ___| |_ | |__ | | ___ _ __ ___ ___ _ __ | |_ ___
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# | | | / __| __| | __|| |/ _ \ '_ ` _ \ / _ \ '_ \| __/ __|
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# | |___| \__ \ |_ | |___| | __/ | | | | | __/ | | | |_\__ \
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# \_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/
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if arguments["list_atoms"]:
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e = EMSL_local(db_path=db_path)
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basis_name = arguments["--basis"]
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l = e.get_list_element_available(basis_name)
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print ", ".join(l)
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# ______ _ _ _
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# | ___ \ (_) | | | |
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# | |_/ / __ _ ___ _ ___ __| | __ _| |_ __ _
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# | ___ \/ _` / __| / __| / _` |/ _` | __/ _` |
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# | |_/ / (_| \__ \ \__ \ | (_| | (_| | || (_| |
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# \____/ \__,_|___/_|___/ \__,_|\__,_|\__\__,_|
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if arguments["get_basis_data"]:
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e = EMSL_local(db_path=db_path)
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basis_name = arguments["--basis"]
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elts = arguments["--atom"]
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l = e.get_basis(basis_name, elts, arguments["--with_l"])
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str_ = "\n\n".join(l) + "\n"
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if arguments["--save"]:
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if arguments["--path"]:
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path = arguments["--path"]
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else:
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path = "_".join([basis_name, ".".join(elts)])
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path = "/tmp/" + path + ".bs"
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with open(path, 'w') as f:
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f.write(str_ + "\n")
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print path
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else:
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print str_
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# _ _ _ __ _
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# | | (_) | | / _| | |
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# | | _ ___| |_ | |_ ___ _ __ _ __ ___ __ _| |_ ___
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# | | | / __| __| | _/ _ \| '__| '_ ` _ \ / _` | __/ __|
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# | |___| \__ \ |_ | || (_) | | | | | | | | (_| | |_\__ \
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# \_____/_|___/\__| |_| \___/|_| |_| |_| |_|\__,_|\__|___/
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if arguments["list_formats"]:
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e = EMSL_dump()
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for i in e.get_list_format():
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print i
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# _____ _ _ _
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# / __ \ | | | | |
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# | / \/_ __ ___ __ _| |_ ___ __| | |__
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# | | | '__/ _ \/ _` | __/ _ \ / _` | '_ \
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# | \__/\ | | __/ (_| | || __/ | (_| | |_) |
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# \____/_| \___|\__,_|\__\___| \__,_|_.__/
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if arguments["create_db"]:
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db_path = arguments["--db_path"]
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format = arguments["--format"]
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format_dict = EMSL_dump().get_list_format()
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if format not in format_dict:
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print "Format %s doesn't exist. Run 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,
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format=format_dict[format],
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contraction=contraction)
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e.new_db()
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# _
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# / | _ _. ._ o ._ _
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# \_ | (/_ (_| | | | | | (_|
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# _|
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# Clean up on exit
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if not(arguments['create_db']) and db_path_changed:
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os.system("rm -f /dev/shm/%d.db" % (os.getpid()))
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