old_contents: #!/usr/bin/env python
  
  '''
  Example script that generates FEFF input files from a cif file
  Remove comment # on write line to actually write files to disk
  '''
  
  from __future__ import division
  
  __author__ = "Alan Dozier"
  __copyright__ = "Copyright 2012, The Materials Project"
  __version__ = "1.0"
  __maintainer__ = "Alan Dozier"
  __email__ = "adozier@uky.edu"
  __date__ = "Aug 28, 2012"
  
  import argparse
  import CifFile
  import abc
  
  from   pymatgen.io.feffio_set                import *
  from   pymatgen.io.vaspio                    import *
  from   pymatgen.io.feffio                    import *
  from   pymatgen.io.cifio                     import CifParser, CifWriter
  from   pymatgen.core.structure               import Structure, Site, PeriodicSite
  
  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=FeffInputSet("MaterialsProject")
  
  header = FeffInputSet.get_header(x,structure, cif_file)
  print "\n\nHEADER\n"
  print header
  
  tags=FeffInputSet.get_feff_tags(x,calc_type)
  print "\n\nPARAMETERS\n"
  print tags
  
  POT=FeffInputSet.get_feff_pot(x,structure, central_atom)
  print "\n\nPOTENTIALS\n"
  print POT
  
  ATOMS=FeffInputSet.get_feff_atoms(x,structure, central_atom)
  print"\n\nATOMS\n"
  print ATOMS
  
  
  
  #FeffInputSet.write_input(x, structure, calc_type, cif_file, "./feffinput", central_atom)
  
new_contents: #!/usr/bin/env python
  
  '''
  Example script that generates FEFF input files from a cif file
  Remove comment # on write line to actually write files to disk
  '''
  
  from __future__ import division
  
  __author__ = "Alan Dozier"
  __copyright__ = "Copyright 2012, The Materials Project"
  __version__ = "1.0"
  __maintainer__ = "Alan Dozier"
  __email__ = "adozier@uky.edu"
  __date__ = "Aug 28, 2012"
  
  import argparse
  import CifFile
  import abc
  
  from pymatgen.io.feffio_set import *
  from pymatgen.io.vaspio import *
  from pymatgen.io.feffio import *
  from pymatgen.io.cifio import CifParser, CifWriter
  from pymatgen.core.structure import Structure, Site, PeriodicSite
  
  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 = FeffInputSet("MaterialsProject")
  
  header = FeffInputSet.get_header(x, structure, cif_file)
  print "\n\nHEADER\n"
  print header
  
  tags = FeffInputSet.get_feff_tags(x, calc_type)
  print "\n\nPARAMETERS\n"
  print tags
  
  POT = FeffInputSet.get_feff_pot(x, structure, central_atom)
  print "\n\nPOTENTIALS\n"
  print POT
  
  ATOMS = FeffInputSet.get_feff_atoms(x, structure, central_atom)
  print"\n\nATOMS\n"
  print ATOMS
  
  
  
  #FeffInputSet.write_input(x, structure, calc_type, cif_file, "./feffinput", central_atom)
  
subject: Fix feff_input generation.