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())
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())
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())