def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
(self.elements, self.entries) = PDEntryIO.from_csv(
os.path.join(module_dir, "pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(
self.entries,
[Composition("Li2O"), Composition("Fe2O3")])
class CompoundPhaseDiagramTest(unittest.TestCase):
def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
(self.elements, self.entries) = PDEntryIO.from_csv(
os.path.join(module_dir, "pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(
self.entries,
[Composition("Li2O"), Composition("Fe2O3")])
def test_stable_entries(self):
stable_formulas = [ent.name for ent in self.pd.stable_entries]
expected_stable = ["Fe2O3", "Li5FeO4", "LiFeO2", "Li2O"]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas)
def test_get_formation_energy(self):
stable_formation_energies = {
ent.name: self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries
}
expected_formation_energies = {
'Li5FeO4': -7.0773284399999739,
'Fe2O3': 0,
'LiFeO2': -0.47455929750000081,
'Li2O': 0
}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_str(self):
self.assertIsNotNone(str(self.pd))
class CompoundPhaseDiagramTest(unittest.TestCase):
def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
(self.elements, self.entries) = PDEntryIO.from_csv(
os.path.join(module_dir, "pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(self.entries, [Composition("Li2O"),
Composition("Fe2O3")])
def test_stable_entries(self):
stable_formulas = [ent.name for ent in self.pd.stable_entries]
expected_stable = ["Fe2O3", "Li5FeO4", "LiFeO2", "Li2O"]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas)
def test_get_formation_energy(self):
stable_formation_energies = {ent.name:
self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries}
expected_formation_energies = {'Li5FeO4': -7.0773284399999739,
'Fe2O3': 0,
'LiFeO2': -0.47455929750000081,
'Li2O': 0}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_str(self):
self.assertIsNotNone(str(self.pd))
def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
(self.elements, self.entries) = PDEntryIO.from_csv(
os.path.join(module_dir, "pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(self.entries, [Composition("Li2O"),
Composition("Fe2O3")])
