Source code for pymatgen.cli.feff_input_generation

#!/usr/bin/env python
#  coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


"""
Example script that generates FEFF input files from a cif file
Remove comment # on write line to actually write files to disk
"""

import os
import argparse

from pymatgen.io.feff.sets import MPXANESSet
from pymatgen.io.cif import CifParser

__author__ = "Alan Dozier"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "1.0.2"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__date__ = "April 7, 2013"


def main():
    """
    Main method.
    """
    parser = argparse.ArgumentParser(description='''
    Example script to generate FEFF input files from a cif file
    Author: Alan Dozier
    Version: 1.0
    Last updated: August, 2012''')

    parser.add_argument('cif_file', metavar='cif_file', type=str, nargs=1,
                        help='cif_file to use')
    parser.add_argument('central_atom', metavar='central_atom', type=str,
                        nargs=1, help='symbol of absorbing atom')
    parser.add_argument('calc_type', metavar='calc_type', type=str, nargs=1,
                        help='type of calc, currently XANES or EXAFS')

    args = parser.parse_args()
    cif_file = args.cif_file[0]
    central_atom = args.central_atom[0]
    calc_type = args.calc_type[0]

    r = CifParser(cif_file)
    structure = r.get_structures()[0]
    x = MPXANESSet("MaterialsProject")

    source = os.path.basename(cif_file)
    comment = 'From cif file'

    header = MPXANESSet.get_header(x, structure, source, comment)
    print("\n\nHEADER\n")
    print(header)

    tags = MPXANESSet.get_feff_tags(x, calc_type)
    print("\n\nPARAMETERS\n")
    print(tags)

    POT = MPXANESSet.get_feff_pot(x, structure, central_atom)
    print("\n\nPOTENTIALS\n")
    print(POT)

    ATOMS = MPXANESSet.get_feff_atoms(x, structure, central_atom)
    print("\n\nATOMS\n")
    print(ATOMS)

    # x.write_input(structure, calc_type, source, central_atom, comment, "./feffinput")


if __name__ == "__main__":
    main()