def test_as_dict(self):
t = SubstitutionPredictorTransformation(threshold=2, alpha=-2,
lambda_table=get_table())
d = t.as_dict()
t = SubstitutionPredictorTransformation.from_dict(d)
self.assertEqual(t.threshold, 2,
'incorrect threshold passed through dict')
self.assertEqual(t._substitutor.p.alpha, -2,
'incorrect alpha passed through dict')
def test_as_dict(self):
t = SubstitutionPredictorTransformation(threshold=2, alpha=-2,
lambda_table=get_table())
d = t.as_dict()
t = SubstitutionPredictorTransformation.from_dict(d)
self.assertEqual(t.threshold, 2,
'incorrect threshold passed through dict')
self.assertEqual(t._substitutor.p.alpha, -2,
'incorrect alpha passed through dict')
def test_apply_transformation(self):
t = SubstitutionPredictorTransformation(threshold=1e-3, alpha=-5, lambda_table=get_table())
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.75, 0.75])
coords.append([0.5, 0.5, 0.5])
lattice = Lattice(
[[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]]
)
struct = Structure(lattice, ["O2-", "Li1+", "Li1+"], coords)
outputs = t.apply_transformation(struct, return_ranked_list=True)
self.assertEqual(len(outputs), 4, "incorrect number of structures")
def test_apply_transformation(self):
t = SubstitutionPredictorTransformation(threshold=1e-3, alpha=-5,
lambda_table=get_table())
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.75, 0.75])
coords.append([0.5, 0.5, 0.5])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ['O2-', 'Li1+', 'Li1+'], coords)
outputs = t.apply_transformation(struct, return_ranked_list=True)
self.assertEqual(len(outputs), 4, 'incorrect number of structures')