Пример #1
0
 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)
     s_specie.remove_oxidation_states()
     self.assertEqual(s_elem, s_specie, "Oxidation state remover " "failed")
Пример #2
0
 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)
     s_specie.remove_oxidation_states()
     self.assertEqual(s_elem, s_specie, "Oxidation state remover " "failed")