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)
