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)
