mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-12-22 20:34:23 +01:00
85 lines
2.1 KiB
Python
Executable File
85 lines
2.1 KiB
Python
Executable File
#!/usr/bin/env python
|
|
# -*- coding: utf-8 -*-
|
|
|
|
"""EMSL Api.
|
|
|
|
Usage:
|
|
EMSL_api.py get_list_basis <db_path>
|
|
EMSL_api.py get_list_elements <db_path> <basis_name>
|
|
EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
|
|
EMSL_api.py get_list_formats
|
|
EMSL_api.py create_db <db_path> <format> [--no-contraction]
|
|
EMSL_api.py (-h | --help)
|
|
EMSL_api.py --version
|
|
|
|
Options:
|
|
-h --help Show this screen.
|
|
--version Show version.
|
|
--no-contraction Basis functions are not contracted
|
|
|
|
<db_path> is the path to the SQLite3 file containing the Basis sets.
|
|
"""
|
|
|
|
version="0.1.1"
|
|
|
|
|
|
import sys
|
|
sys.path.append('./src/')
|
|
|
|
from docopt import docopt
|
|
from EMSL_utility import EMSL_dump
|
|
from EMSL_utility import format_dict
|
|
from EMSL_utility import EMSL_local
|
|
|
|
if __name__ == '__main__':
|
|
|
|
arguments = docopt(__doc__, version='EMSL Api '+version)
|
|
print arguments
|
|
|
|
if arguments["get_list_basis"]:
|
|
db_path = arguments["<db_path>"]
|
|
|
|
e = EMSL_local(db_path=db_path)
|
|
l = e.get_list_basis_available()
|
|
for i in l:
|
|
print i
|
|
|
|
elif arguments["get_list_elements"]:
|
|
|
|
db_path = arguments["<db_path>"]
|
|
basis_name = arguments["<basis_name>"]
|
|
|
|
e = EMSL_local(db_path=db_path)
|
|
l = e.get_list_element_available(basis_name)
|
|
for i in l:
|
|
print i
|
|
|
|
elif arguments["get_basis_data"]:
|
|
|
|
db_path = arguments["<db_path>"]
|
|
basis_name = arguments["<basis_name>"]
|
|
elts = arguments["<elts>"]
|
|
|
|
e = EMSL_local(db_path=db_path)
|
|
|
|
l = e.get_basis(basis_name, elts)
|
|
for i in l:
|
|
print i,'\n'
|
|
|
|
elif arguments["get_list_formats"]:
|
|
for i in format_dict:
|
|
print i
|
|
|
|
elif arguments["create_db"]:
|
|
db_path = arguments["<db_path>"]
|
|
format = arguments["<format>"]
|
|
if format not in format_dict:
|
|
print "Format %s doesn't exist. Run get_list_formats to get the list of formats."%(format)
|
|
sys.exit(1)
|
|
contraction = not arguments["--no-contraction"]
|
|
|
|
print "go"
|
|
e = EMSL_dump(db_path=db_path, format=format_dict[format], contraction=contraction)
|
|
e.new_db()
|
|
|