EMSL_Basis_Set_Exchange_Local/EMSL_api.py

#!/usr/bin/env python
# -*- coding: utf-8 -*-

"""EMSL Api.

Usage:
  EMSL_api.py list_basis        [--atom=atom_name...]
                                [--db_path=db_path]
  EMSL_api.py list_atoms  --basis=basis_name
                                [--db_path=db_path]
  EMSL_api.py get_basis_data --basis=basis_name
                                [--atom=atom_name...]
                                [--db_path=db_path]
                                [(--save [--path=path])]
  EMSL_api.py get_list_formats
  EMSL_api.py create_db      --db_path=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.
By default is $EMSL_API_ROOT/db/Gausian_uk.db
"""

version = "0.2.0"

import sys

try:
    from docopt import docopt
    from EMSL_utility import EMSL_dump
    from EMSL_utility import format_dict
    from EMSL_utility import EMSL_local
except:
    print "Run setup.py then source EMSL_api.rc"
    sys.exit(1)

if __name__ == '__main__':

    arguments = docopt(__doc__, version='EMSL Api ' + version)

    if arguments["--db_path"]:
        db_path = arguments["--db_path"]
    else:
        import os
        db_path = os.path.dirname(sys.argv[0]) + "/db/Gausian_uk.db"

    # _     _     _    ______           _
    #| |   (_)   | |   | ___ \         (_)
    #| |    _ ___| |_  | |_/ / __ _ ___ _ ___
    #| |   | / __| __| | ___ \/ _` / __| / __|
    #| |___| \__ \ |_  | |_/ / (_| \__ \ \__ \
    #\_____/_|___/\__| \____/ \__,_|___/_|___/
    #
    if arguments["list_basis"]:
        e = EMSL_local(db_path=db_path)

        elts = arguments["--atom"]
        l = e.get_list_basis_available(elts)

        for name, des in l:
            print name, "|", des

    # _     _     _     _____ _                           _
    #| |   (_)   | |   |  ___| |                         | |
    #| |    _ ___| |_  | |__ | | ___ _ __ ___   ___ _ __ | |_ ___
    #| |   | / __| __| |  __|| |/ _ \ '_ ` _ \ / _ \ '_ \| __/ __|
    #| |___| \__ \ |_  | |___| |  __/ | | | | |  __/ | | | |_\__ \
    #\_____/_|___/\__| \____/|_|\___|_| |_| |_|\___|_| |_|\__|___/
    if arguments["list_atoms"]:
        e = EMSL_local(db_path=db_path)

        basis_name = arguments["--basis"]
        l = e.get_list_element_available(basis_name)
        print ", ".join(l)

    #______           _           _       _
    #| ___ \         (_)         | |     | |
    #| |_/ / __ _ ___ _ ___    __| | __ _| |_ __ _
    #| ___ \/ _` / __| / __|  / _` |/ _` | __/ _` |
    #| |_/ / (_| \__ \ \__ \ | (_| | (_| | || (_| |
    #\____/ \__,_|___/_|___/  \__,_|\__,_|\__\__,_|
    if arguments["get_basis_data"]:
        e = EMSL_local(db_path=db_path)
        basis_name = arguments["--basis"]
        elts = arguments["--atom"]

        l = e.get_basis(basis_name, elts)
        str_ = "\n\n".join(l) + "\n"

        if arguments["--save"]:

            if arguments["--path"]:
                path = arguments["--path"]
            else:
                path = "_".join([basis_name, ".".join(elts)])
                path = "/tmp/" + path + ".bs"

            with open(path, 'w') as f:
                f.write(str_ + "\n")
            print path
        else:
            print str_

    # _     _     _      __                           _
    #| |   (_)   | |    / _|                         | |
    #| |    _ ___| |_  | |_ ___  _ __ _ __ ___   __ _| |_ ___
    #| |   | / __| __| |  _/ _ \| '__| '_ ` _ \ / _` | __/ __|
    #| |___| \__ \ |_  | || (_) | |  | | | | | | (_| | |_\__ \
    #\_____/_|___/\__| |_| \___/|_|  |_| |_| |_|\__,_|\__|___/
    if arguments["get_list_formats"]:
        for i in format_dict:
            print i

    # _____                _             _ _
    #/  __ \              | |           | | |
    #| /  \/_ __ ___  __ _| |_ ___    __| | |__
    #| |   | '__/ _ \/ _` | __/ _ \  / _` | '_ \
    #| \__/\ | |  __/ (_| | ||  __/ | (_| | |_) |
    # \____/_|  \___|\__,_|\__\___|  \__,_|_.__/
    if 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"]

        e = EMSL_dump(
            db_path=db_path,
            format=format_dict[format],
            contraction=contraction)
        e.new_db()