def test_apply_transformation(self): t = ChargeBalanceTransformation("Li+") coords = list() coords.append([0, 0, 0]) coords.append([0.375, 0.375, 0.375]) coords.append([0.5, 0.5, 0.5]) coords.append([0.875, 0.875, 0.875]) coords.append([0.125, 0.125, 0.125]) coords.append([0.25, 0.25, 0.25]) coords.append([0.625, 0.625, 0.625]) coords.append([0.75, 0.75, 0.75]) lattice = Lattice( [[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]] ) struct = Structure(lattice, ["Li+", "Li+", "Li+", "Li+", "Li+", "Li+", "O2-", "O2-"], coords) s = t.apply_transformation(struct) self.assertAlmostEqual(s.charge, 0, 5)
def test_apply_transformation(self): t = ChargeBalanceTransformation('Li+') coords = list() coords.append([0, 0, 0]) coords.append([0.375, 0.375, 0.375]) coords.append([.5, .5, .5]) coords.append([0.875, 0.875, 0.875]) coords.append([0.125, 0.125, 0.125]) coords.append([0.25, 0.25, 0.25]) coords.append([0.625, 0.625, 0.625]) coords.append([0.75, 0.75, 0.75]) lattice = Lattice([[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]]) struct = Structure(lattice, ["Li+", "Li+", "Li+", "Li+", "Li+", "Li+", "O2-", "O2-"], coords) s = t.apply_transformation(struct) self.assertAlmostEqual(s.charge, 0, 5)