class PhaseDiagramTest(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 = PhaseDiagram(self.entries)
def test_init(self):
#Ensure that a bad set of entries raises a PD error. Remove all Li
#from self.entries.
entries = filter(
lambda e: (not e.composition.is_element) or e.composition.elements[
0] != Element("Li"), self.entries)
self.assertRaises(PhaseDiagramError, PhaseDiagram, entries,
self.elements)
def test_stable_entries(self):
stable_formulas = [
ent.composition.reduced_formula for ent in self.pd.stable_entries
]
expected_stable = [
"Fe2O3", "Li5FeO4", "LiFeO2", "Fe3O4", "Li", "Fe", "Li2O", "O2",
"FeO"
]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas,
formula + " not in stable entries!")
def test_get_formation_energy(self):
stable_formation_energies = {
ent.composition.reduced_formula: self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries
}
expected_formation_energies = {
'Li5FeO4': -164.8117344866667,
'Li2O2': -14.119232793333332,
'Fe2O3': -16.574164339999996,
'FeO': -5.7141519966666685,
'Li': 0.0,
'LiFeO2': -7.732752316666666,
'Li2O': -6.229303868333332,
'Fe': 0.0,
'Fe3O4': -22.565714456666683,
'Li2FeO3': -45.67166036000002,
'O2': 0.0
}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_all_entries_hulldata(self):
self.assertEqual(len(self.pd.all_entries_hulldata), 492)
def test_str(self):
self.assertIsNotNone(str(self.pd))
class PhaseDiagramTest(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 = PhaseDiagram(self.entries)
def test_init(self):
#Ensure that a bad set of entries raises a PD error. Remove all Li
#from self.entries.
entries = filter(lambda e: (not e.composition.is_element) or
e.composition.elements[0] != Element("Li"),
self.entries)
self.assertRaises(PhaseDiagramError, PhaseDiagram, entries,
self.elements)
def test_stable_entries(self):
stable_formulas = [ent.composition.reduced_formula
for ent in self.pd.stable_entries]
expected_stable = ["Fe2O3", "Li5FeO4", "LiFeO2", "Fe3O4", "Li", "Fe",
"Li2O", "O2", "FeO"]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas,
formula + " not in stable entries!")
def test_get_formation_energy(self):
stable_formation_energies = {ent.composition.reduced_formula:
self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries}
expected_formation_energies = {'Li5FeO4': -164.8117344866667,
'Li2O2': -14.119232793333332,
'Fe2O3': -16.574164339999996,
'FeO': -5.7141519966666685, 'Li': 0.0,
'LiFeO2': -7.732752316666666,
'Li2O': -6.229303868333332,
'Fe': 0.0, 'Fe3O4': -22.565714456666683,
'Li2FeO3': -45.67166036000002,
'O2': 0.0}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_all_entries_hulldata(self):
self.assertEqual(len(self.pd.all_entries_hulldata), 492)
def test_str(self):
self.assertIsNotNone(str(self.pd))
class PhaseDiagramTest(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 = PhaseDiagram(self.entries)
def test_stable_entries(self):
stable_formulas = [ent.composition.reduced_formula for ent in self.pd.stable_entries]
expected_stable = ["Fe2O3", "Li5FeO4", "LiFeO2", "Fe3O4", "Li", "Fe", "Li2O", "O2", "FeO"]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas, formula + " not in stable entries!")
def test_get_formation_energy(self):
stable_formation_energies = {ent.composition.reduced_formula:self.pd.get_form_energy(ent) for ent in self.pd.stable_entries}
expected_formation_energies = {'Li5FeO4': -164.8117344866667, 'Li2O2': -14.119232793333332, 'Fe2O3': -16.574164339999996, 'FeO': -5.7141519966666685, 'Li': 0.0, 'LiFeO2': -7.732752316666666, 'Li2O': -6.229303868333332, 'Fe': 0.0, 'Fe3O4': -22.565714456666683, 'Li2FeO3': -45.67166036000002, 'O2': 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!")
class PhaseDiagramTest(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 = PhaseDiagram(self.entries)
def test_init(self):
#Ensure that a bad set of entries raises a PD error. Remove all Li
#from self.entries.
entries = filter(lambda e: (not e.composition.is_element) or
e.composition.elements[0] != Element("Li"),
self.entries)
self.assertRaises(PhaseDiagramError, PhaseDiagram, entries,
self.elements)
def test_dim1(self):
#Ensure that dim 1 PDs can eb generated.
for el in ["Li", "Fe", "O2"]:
entries = [e for e in self.entries
if e.composition.reduced_formula == el]
pd = PhaseDiagram(entries)
self.assertEqual(len(pd.stable_entries), 1)
a = PDAnalyzer(pd)
for e in entries:
decomp, ehull = a.get_decomp_and_e_above_hull(e)
self.assertGreaterEqual(ehull, 0)
plotter = PDPlotter(pd)
lines, stable_entries, unstable_entries = plotter.pd_plot_data
self.assertEqual(lines[0][1], [0, 0])
def test_stable_entries(self):
stable_formulas = [ent.composition.reduced_formula
for ent in self.pd.stable_entries]
expected_stable = ["Fe2O3", "Li5FeO4", "LiFeO2", "Fe3O4", "Li", "Fe",
"Li2O", "O2", "FeO"]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas,
formula + " not in stable entries!")
def test_get_formation_energy(self):
stable_formation_energies = {ent.composition.reduced_formula:
self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries}
expected_formation_energies = {'Li5FeO4': -164.8117344866667,
'Li2O2': -14.119232793333332,
'Fe2O3': -16.574164339999996,
'FeO': -5.7141519966666685, 'Li': 0.0,
'LiFeO2': -7.732752316666666,
'Li2O': -6.229303868333332,
'Fe': 0.0, 'Fe3O4': -22.565714456666683,
'Li2FeO3': -45.67166036000002,
'O2': 0.0}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_all_entries_hulldata(self):
self.assertEqual(len(self.pd.all_entries_hulldata), 492)
def test_planar_inputs(self):
e1 = PDEntry('H', 0)
e2 = PDEntry('HLiB', 0)
e3 = PDEntry('He', 0)
e4 = PDEntry('Li', 0)
e5 = PDEntry('Be', 0)
e6 = PDEntry('B', 0)
e7 = PDEntry('HBe', 0)
e8 = PDEntry('Rb', 0)
pd = PhaseDiagram([e1, e2, e3, e4, e5, e6, e7, e8],
map(Element, ['Rb', 'He', 'B', 'Be','Li', 'He', 'H']))
def test_str(self):
self.assertIsNotNone(str(self.pd))
class PhaseDiagramTest(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 = PhaseDiagram(self.entries)
def test_init(self):
#Ensure that a bad set of entries raises a PD error. Remove all Li
#from self.entries.
entries = filter(
lambda e: (not e.composition.is_element) or e.composition.elements[
0] != Element("Li"), self.entries)
self.assertRaises(PhaseDiagramError, PhaseDiagram, entries,
self.elements)
def test_dim1(self):
#Ensure that dim 1 PDs can eb generated.
for el in ["Li", "Fe", "O2"]:
entries = [
e for e in self.entries if e.composition.reduced_formula == el
]
pd = PhaseDiagram(entries)
self.assertEqual(len(pd.stable_entries), 1)
a = PDAnalyzer(pd)
for e in entries:
decomp, ehull = a.get_decomp_and_e_above_hull(e)
self.assertGreaterEqual(ehull, 0)
plotter = PDPlotter(pd)
lines, stable_entries, unstable_entries = plotter.pd_plot_data
self.assertEqual(lines[0][1], [0, 0])
def test_stable_entries(self):
stable_formulas = [
ent.composition.reduced_formula for ent in self.pd.stable_entries
]
expected_stable = [
"Fe2O3", "Li5FeO4", "LiFeO2", "Fe3O4", "Li", "Fe", "Li2O", "O2",
"FeO"
]
for formula in expected_stable:
self.assertTrue(formula in stable_formulas,
formula + " not in stable entries!")
def test_get_formation_energy(self):
stable_formation_energies = {
ent.composition.reduced_formula: self.pd.get_form_energy(ent)
for ent in self.pd.stable_entries
}
expected_formation_energies = {
'Li5FeO4': -164.8117344866667,
'Li2O2': -14.119232793333332,
'Fe2O3': -16.574164339999996,
'FeO': -5.7141519966666685,
'Li': 0.0,
'LiFeO2': -7.732752316666666,
'Li2O': -6.229303868333332,
'Fe': 0.0,
'Fe3O4': -22.565714456666683,
'Li2FeO3': -45.67166036000002,
'O2': 0.0
}
for formula, energy in expected_formation_energies.items():
self.assertAlmostEqual(energy, stable_formation_energies[formula],
7)
def test_all_entries_hulldata(self):
self.assertEqual(len(self.pd.all_entries_hulldata), 492)
def test_planar_inputs(self):
e1 = PDEntry('H', 0)
e2 = PDEntry('He', 0)
e3 = PDEntry('Li', 0)
e4 = PDEntry('Be', 0)
e5 = PDEntry('B', 0)
e6 = PDEntry('Rb', 0)
pd = PhaseDiagram([e1, e2, e3, e4, e5, e6],
map(Element, ['Rb', 'He', 'B', 'Be', 'Li', 'H']))
self.assertEqual(len(pd.facets), 1)
def test_str(self):
self.assertIsNotNone(str(self.pd))
