def test_apply_transformation(self):
sub_dict = {1: ["Na", "K"]}
t = MultipleSubstitutionTransformation("Li+", 0.5, sub_dict, None)
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.75, 0.75])
coords.append([0.5, 0.5, 0.5])
coords.append([0.25, 0.25, 0.25])
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+", "O2-", "O2-"], coords)
self.assertEqual(len(t.apply_transformation(struct, return_ranked_list=True)), 2)
def test_apply_transformation(self):
sub_dict = {1: ["Na", "K"]}
t = MultipleSubstitutionTransformation("Li+", 0.5, sub_dict, None)
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.75, 0.75])
coords.append([0.5, 0.5, 0.5])
coords.append([0.25, 0.25, 0.25])
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+", "O2-", "O2-"], coords)
self.assertEqual(
len(t.apply_transformation(struct, return_ranked_list=True)), 2)