#!/usr/bin/env python # -*- coding: utf-8 -*- """EMSL Api. Usage: EMSL_api.py get_list_basis EMSL_api.py get_list_elements EMSL_api.py get_basis_data ... EMSL_api.py get_list_formats EMSL_api.py create_db [--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 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[""] 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[""] basis_name = arguments[""] 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[""] basis_name = arguments[""] elts = arguments[""] 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[""] format = arguments[""] 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()