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"


[docs]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()