def test_binary(self):
# Test get_all_decomp_and_e_above_hull
pd_binary = PourbaixDiagram(self.multi_data['binary'],
comp_dict = {"Ag": 0.5, "Te": 0.5})
analyzer_binary = PourbaixAnalyzer(pd_binary)
te_entry = pd_binary._unprocessed_entries[4]
de, hull_e, entries = analyzer_binary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 10)
self.assertEqual(len(hull_e), 10)
self.assertAlmostEqual(hull_e[0], 5.4419792326439893)
def test_binary(self):
# Test get_all_decomp_and_e_above_hull
pd_binary = PourbaixDiagram(self.multi_data['binary'],
comp_dict = {"Ag": 0.5, "Te": 0.5})
analyzer_binary = PourbaixAnalyzer(pd_binary)
te_entry = pd_binary._unprocessed_entries[4]
de, hull_e, entries = analyzer_binary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 10)
self.assertEqual(len(hull_e), 10)
self.assertAlmostEqual(hull_e[0], 5.4419792326439893)
def test_ternary(self):
# Ternary
te_entry = self.multi_data['ternary'][20]
pd_ternary = PourbaixDiagram(self.multi_data['ternary'],
comp_dict = {"Ag": 0.33333,
"Te": 0.33333,
"N": 0.33333})
analyzer_ternary = PourbaixAnalyzer(pd_ternary)
de, hull_e, entries = analyzer_ternary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 116)
self.assertEqual(len(hull_e), 116)
self.assertAlmostEqual(hull_e[0], 29.2520325229)
def test_ternary(self):
# Ternary
te_entry = self.multi_data['ternary'][20]
pd_ternary = PourbaixDiagram(self.multi_data['ternary'],
comp_dict = {"Ag": 0.33333,
"Te": 0.33333,
"N": 0.33333})
analyzer_ternary = PourbaixAnalyzer(pd_ternary)
de, hull_e, entries = analyzer_ternary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 116)
self.assertEqual(len(hull_e), 116)
self.assertAlmostEqual(hull_e[0], 29.2520325229)
def test_ternary(self):
# Ternary
te_entry = self.multi_data['ternary'][20]
pd_ternary = PourbaixDiagram(self.multi_data['ternary'],
comp_dict = {"Ag": 0.33333,
"Te": 0.33333,
"N": 0.33333})
analyzer_ternary = PourbaixAnalyzer(pd_ternary)
de, hull_e, entries = analyzer_ternary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 116)
self.assertEqual(len(hull_e), 116)
tuples = zip(de, hull_e, entries)
test_tuple = [t for t in tuples if t[2].name=='N2(s) + TeO4[2-] + Ag[2+]'][0]
self.assertAlmostEqual(test_tuple[1], 50.337069095866745)
def test_binary(self):
# Test get_all_decomp_and_e_above_hull
pd_binary = PourbaixDiagram(self.multi_data['binary'],
comp_dict = {"Ag": 0.5, "Te": 0.5})
analyzer_binary = PourbaixAnalyzer(pd_binary)
te_entry = [e for e in pd_binary._unprocessed_entries
if e.composition.formula == "Te3"][0]
de, hull_e, entries = analyzer_binary.get_all_decomp_and_e_above_hull(te_entry)
self.assertEqual(len(de), 10)
self.assertEqual(len(hull_e), 10)
# Find a specific multientry to test
tuples = zip(de, hull_e, entries)
test_tuple = [t for t in tuples if t[2].name=='Te(s) + Ag[2+]'][0]
self.assertAlmostEqual(test_tuple[1], 5.1396968548627315)
