def setUp(self):
comp = Composition("LiFeO2")
entry = PDEntry(comp, 53)
self.transformed_entry = TransformedPDEntry(
{
DummySpecies("Xa"): 1,
DummySpecies("Xb"): 1
}, entry)
class TransformedPDEntryTest(unittest.TestCase):
def setUp(self):
comp = Composition("LiFeO2")
entry = PDEntry(comp, 53)
terminal_compositions = ["Li2O", "FeO", "LiO8"]
terminal_compositions = [Composition(c) for c in terminal_compositions]
sp_mapping = OrderedDict()
for i, comp in enumerate(terminal_compositions):
sp_mapping[comp] = DummySpecies("X" + chr(102 + i))
self.transformed_entry = TransformedPDEntry(entry, sp_mapping)
def test_get_energy(self):
self.assertEqual(self.transformed_entry.energy, 53, "Wrong energy!")
self.assertAlmostEqual(self.transformed_entry.original_entry.energy,
53.0, 11)
def test_get_energy_per_atom(self):
self.assertAlmostEqual(self.transformed_entry.energy_per_atom,
53.0 / (23 / 15), 11)
def test_get_name(self):
self.assertEqual(self.transformed_entry.name, "LiFeO2", "Wrong name!")
def test_get_composition(self):
comp = self.transformed_entry.composition
expected_comp = Composition({
DummySpecies("Xf"): 14 / 30,
DummySpecies("Xg"): 1.0,
DummySpecies("Xh"): 2 / 30
})
self.assertEqual(comp, expected_comp, "Wrong composition!")
def test_is_element(self):
self.assertFalse(self.transformed_entry.is_element)
def test_to_from_dict(self):
d = self.transformed_entry.as_dict()
entry = TransformedPDEntry.from_dict(d)
self.assertEqual(entry.name, "LiFeO2", "Wrong name!")
self.assertAlmostEqual(entry.energy_per_atom, 53.0 / (23 / 15), 11)
def test_str(self):
self.assertIsNotNone(str(self.transformed_entry))
def test_normalize(self):
norm_entry = self.transformed_entry.normalize(mode="atom")
expected_comp = Composition({
DummySpecies("Xf"): 7 / 23,
DummySpecies("Xg"): 15 / 23,
DummySpecies("Xh"): 1 / 23
})
self.assertEqual(norm_entry.composition, expected_comp,
"Wrong composition!")
def setUp(self):
comp = Composition("LiFeO2")
entry = PDEntry(comp, 53)
terminal_compositions = ["Li2O", "FeO", "LiO8"]
terminal_compositions = [Composition(c) for c in terminal_compositions]
sp_mapping = OrderedDict()
for i, comp in enumerate(terminal_compositions):
sp_mapping[comp] = DummySpecies("X" + chr(102 + i))
self.transformed_entry = TransformedPDEntry(entry, sp_mapping)
class TransformedPDEntryTest(unittest.TestCase):
def setUp(self):
comp = Composition("LiFeO2")
entry = PDEntry(comp, 53)
self.transformed_entry = TransformedPDEntry(
{
DummySpecies("Xa"): 1,
DummySpecies("Xb"): 1
}, entry)
def test_get_energy(self):
self.assertEqual(self.transformed_entry.energy, 53, "Wrong energy!")
self.assertEqual(self.transformed_entry.original_entry.energy, 53.0)
def test_get_energy_per_atom(self):
self.assertEqual(self.transformed_entry.energy_per_atom, 53.0 / 2)
def test_get_name(self):
self.assertEqual(self.transformed_entry.name, "LiFeO2", "Wrong name!")
def test_get_composition(self):
comp = self.transformed_entry.composition
expected_comp = Composition({
DummySpecies("Xa"): 1,
DummySpecies("Xb"): 1
})
self.assertEqual(comp, expected_comp, "Wrong composition!")
def test_is_element(self):
self.assertFalse(self.transformed_entry.is_element)
def test_to_from_dict(self):
d = self.transformed_entry.as_dict()
entry = TransformedPDEntry.from_dict(d)
self.assertEqual(entry.name, "LiFeO2", "Wrong name!")
self.assertEqual(entry.energy_per_atom, 53.0 / 2)
def test_str(self):
self.assertIsNotNone(str(self.transformed_entry))
def test_to_from_dict(self):
d = self.transformed_entry.as_dict()
entry = TransformedPDEntry.from_dict(d)
self.assertEqual(entry.name, "LiFeO2", "Wrong name!")
self.assertEqual(entry.energy_per_atom, 53.0 / 2)