def test_remove_oxidation_states(self): co_elem = Element("Co") o_elem = Element("O") co_specie = Specie("Co", 2) o_specie = Specie("O", -2) coords = list() coords.append([0, 0, 0]) coords.append([0.75, 0.5, 0.75]) lattice = Lattice.cubic(10) s_elem = Structure(lattice, [co_elem, o_elem], coords) s_specie = Structure(lattice, [co_specie, o_specie], coords) mod = StructureEditor(s_specie) mod.remove_oxidation_states() mod_s = mod.modified_structure self.assertEqual(s_elem, mod_s, "Oxidation state remover failed")
def apply_transformation(self, structure): editor = StructureEditor(structure) editor.remove_oxidation_states() return editor.modified_structure