def test_as_dict_and_from_dict(self):
file_name = os.path.join(test_dir, 'HEADER')
header = Header.from_file(file_name)
struct = header.struct
pot = FeffPot(struct, 'O')
d = pot.as_dict()
pot2 = FeffPot.from_dict(d)
self.assertEqual(str(pot), str(pot2),
"FeffPot to and from dict does not match")
def get_feff_pot(self, structure, central_atom):
"""
Creates string representation of potentials used in POTENTIAL file and
feff.inp.
Args:
structure: pymatgen structure object
central_atom: atom symbol string for absorbing atom
Returns:
FeffPot object
"""
return FeffPot(structure, central_atom)