def test_multi_entry(self):
# TODO: More robust multientry test
m_entry = MultiEntry([self.PxSol, self.PxIon])
for attr in ['energy', 'composition', 'nPhi']:
self.assertEqual(getattr(m_entry, attr),
getattr(self.PxSol, attr) + getattr(self.PxIon, attr))
# As dict, from dict
m_entry_dict = m_entry.as_dict()
m_entry_new = MultiEntry.from_dict(m_entry_dict)
self.assertEqual(m_entry_new.energy, m_entry.energy)
def test_multicomponent(self):
# Assure no ions get filtered at high concentration
ag_n = [e for e in self.test_data["Ag-Te-N"] if "Te" not in e.composition]
highconc = PourbaixDiagram(
ag_n, filter_solids=True, conc_dict={"Ag": 1e-5, "N": 1}
)
entry_sets = [set(e.entry_id) for e in highconc.stable_entries]
self.assertIn({"mp-124", "ion-17"}, entry_sets)
# Binary system
pd_binary = PourbaixDiagram(
self.test_data["Ag-Te"],
filter_solids=True,
comp_dict={"Ag": 0.5, "Te": 0.5},
conc_dict={"Ag": 1e-8, "Te": 1e-8},
)
self.assertEqual(len(pd_binary.stable_entries), 30)
test_entry = pd_binary.find_stable_entry(8, 2)
self.assertTrue("mp-499" in test_entry.entry_id)
# Find a specific multientry to test
self.assertEqual(pd_binary.get_decomposition_energy(test_entry, 8, 2), 0)
pd_ternary = PourbaixDiagram(self.test_data["Ag-Te-N"], filter_solids=True)
self.assertEqual(len(pd_ternary.stable_entries), 49)
# Fetch a solid entry and a ground state entry mixture
ag_te_n = self.test_data["Ag-Te-N"][-1]
ground_state_ag_with_ions = MultiEntry(
[self.test_data["Ag-Te-N"][i] for i in [4, 18, 30]],
weights=[1 / 3, 1 / 3, 1 / 3],
)
self.assertAlmostEqual(
pd_ternary.get_decomposition_energy(ag_te_n, 2, -1), 2.767822855765
)
self.assertAlmostEqual(
pd_ternary.get_decomposition_energy(ag_te_n, 10, -2), 3.756840056890625
)
self.assertAlmostEqual(
pd_ternary.get_decomposition_energy(ground_state_ag_with_ions, 2, -1), 0
)
# Test invocation of pourbaix diagram from ternary data
new_ternary = PourbaixDiagram(pd_ternary.all_entries)
self.assertEqual(len(new_ternary.stable_entries), 49)
self.assertAlmostEqual(
new_ternary.get_decomposition_energy(ag_te_n, 2, -1), 2.767822855765
)
self.assertAlmostEqual(
new_ternary.get_decomposition_energy(ag_te_n, 10, -2), 3.756840056890625
)
self.assertAlmostEqual(
new_ternary.get_decomposition_energy(ground_state_ag_with_ions, 2, -1), 0
)
