class GrandPotentialPhaseDiagramTest(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 = GrandPotentialPhaseDiagram(self.entries, {Element("O"):-5},
self.elements)
self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"):-6})
def test_stable_entries(self):
stable_formulas = [ent.original_entry.composition.reduced_formula
for ent in self.pd.stable_entries]
expected_stable = ['Li5FeO4', 'Li2FeO3', 'LiFeO2', 'Fe2O3', 'Li2O2']
for formula in expected_stable:
self.assertTrue(formula in stable_formulas, formula +
" not in stable entries!")
self.assertEqual(len(self.pd6.stable_entries), 4)
def test_get_formation_energy(self):
stable_formation_energies = {ent.original_entry.composition.reduced_formula:self.pd.get_form_energy(ent) for ent in self.pd.stable_entries}
expected_formation_energies = {'Fe2O3': 0.0,
'Li5FeO4':-5.305515040000046,
'Li2FeO3':-2.3424741500000152,
'LiFeO2':-0.43026396250000154,
'Li2O2': 0.0}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7, "Calculated formation for " +
formula + " is not correct!")
def test_str(self):
self.assertIsNotNone(str(self.pd))
class GrandPotentialPhaseDiagramTest(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 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -5},
self.elements)
self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -6})
def test_stable_entries(self):
stable_formulas = [
ent.original_entry.composition.reduced_formula
for ent in self.pd.stable_entries
]
expected_stable = ['Li5FeO4', 'Li2FeO3', 'LiFeO2', 'Fe2O3', 'Li2O2']
for formula in expected_stable:
self.assertTrue(formula in stable_formulas,
formula + " not in stable entries!")
self.assertEqual(len(self.pd6.stable_entries), 4)
def test_get_formation_energy(self):
stable_formation_energies = {
ent.original_entry.composition.reduced_formula:
self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries
}
expected_formation_energies = {
'Fe2O3': 0.0,
'Li5FeO4': -5.305515040000046,
'Li2FeO3': -2.3424741500000152,
'LiFeO2': -0.43026396250000154,
'Li2O2': 0.0
}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(
energy, stable_formation_energies[formula], 7,
"Calculated formation for " + formula + " is not correct!")
def test_str(self):
self.assertIsNotNone(str(self.pd))
