示例#1
0
 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")
示例#4
0
    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')