def test_get_feffPot(self): POT = str(FeffInputSet.get_feff_pot(x, structure, central_atom)) d, dr = FeffPot.pot_dict_from_string(POT) self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")
def test_init(self): filepath = os.path.join(test_dir, 'POTENTIALS') feffpot = FeffPot.pot_string_from_file(filepath) d, dr = FeffPot.pot_dict_from_string(feffpot) self.assertEqual(d['Co'], 1, "Wrong symbols read in for FeffPot")
def test_get_feffPot(self): POT = str(FeffInputSet.get_feff_pot(x, structure, central_atom)) d, dr = FeffPot.pot_dict_from_string(POT) self.assertEqual(d["Co"], 1, "Wrong symbols read in for FeffPot")