Python Substitutor.pred_from_comp Examples

Example #1

File: test_substitutor.py Project: xueyang94/pymatgen

class SubstitutorTest(unittest.TestCase):
    def setUp(self):
        self.s = Substitutor(threshold=1e-3,
                             lambda_table=get_table(),
                             alpha=-5.)

    def test_substitutor(self):
        s_list = [Specie('O', -2), Specie('Li', 1)]
        subs = self.s.pred_from_list(s_list)
        self.assertEqual(len(subs), 4, 'incorrect number of substitutions')
        c = Composition({'O2-': 1, 'Li1+': 2})
        subs = self.s.pred_from_comp(c)
        self.assertEqual(len(subs), 4, 'incorrect number of substitutions')

    def test_as_dict(self):
        Substitutor.from_dict(self.s.as_dict())

Example #2

class SubstitutorTest(PymatgenTest):
    def setUp(self):
        self.s = Substitutor(threshold=1e-3,
                             lambda_table=get_table(),
                             alpha=-5.)

    def test_substitutor(self):
        s_list = [Specie('O', -2), Specie('Li', 1)]
        subs = self.s.pred_from_list(s_list)
        self.assertEqual(len(subs), 4, 'incorrect number of substitutions')
        c = Composition({'O2-': 1, 'Li1+': 2})
        subs = self.s.pred_from_comp(c)
        self.assertEqual(len(subs), 4, 'incorrect number of substitutions')

        structures = [{
            "structure": PymatgenTest.get_structure("Li2O"),
            "id": "pmgtest"
        }]
        subs = self.s.pred_from_structures(["Na+", "O2-"], structures)
        self.assertEqual(subs[0].formula, "Na2 O1")

    def test_as_dict(self):
        Substitutor.from_dict(self.s.as_dict())

Example #3

File: test_substitutor.py Project: ExpHP/pymatgen

class SubstitutorTest(PymatgenTest):

    def setUp(self):
        self.s = Substitutor(threshold=1e-3, lambda_table=get_table(),
                             alpha= -5.)

    def test_substitutor(self):
        s_list = [Specie('O', -2), Specie('Li', 1)]
        subs = self.s.pred_from_list(s_list)
        self.assertEqual(len(subs), 4
                         , 'incorrect number of substitutions')
        c = Composition({'O2-': 1, 'Li1+': 2})
        subs = self.s.pred_from_comp(c)
        self.assertEqual(len(subs), 4
                         , 'incorrect number of substitutions')

        structures = [{"structure": PymatgenTest.get_structure("Li2O"),
                       "id": "pmgtest"}]
        subs = self.s.pred_from_structures(["Na+", "O2-"], structures)
        self.assertEqual(subs[0].formula, "Na2 O1")

    def test_as_dict(self):
        Substitutor.from_dict(self.s.as_dict())