class PDEntryTest(unittest.TestCase):
def setUp(self):
comp = Composition("LiFeO2")
self.entry = PDEntry(comp, 53)
self.gpentry = GrandPotPDEntry(self.entry, {Element("O"): 1.5})
def test_get_energy(self):
self.assertEqual(self.entry.energy, 53, "Wrong energy!")
self.assertEqual(self.gpentry.energy, 50, "Wrong energy!")
def test_get_chemical_energy(self):
self.assertEqual(self.gpentry.chemical_energy, 3, "Wrong energy!")
def test_get_energy_per_atom(self):
self.assertEqual(self.entry.energy_per_atom, 53.0 / 4,
"Wrong energy per atom!")
self.assertEqual(self.gpentry.energy_per_atom, 50.0 / 2,
"Wrong energy per atom!")
def test_get_name(self):
self.assertEqual(self.entry.name, "LiFeO2", "Wrong name!")
self.assertEqual(self.gpentry.name, "LiFeO2", "Wrong name!")
def test_get_composition(self):
comp = self.entry.composition
expected_comp = Composition("LiFeO2")
self.assertEqual(comp, expected_comp, "Wrong composition!")
comp = self.gpentry.composition
expected_comp = Composition("LiFe")
self.assertEqual(comp, expected_comp, "Wrong composition!")
def test_is_element(self):
self.assertFalse(self.entry.is_element)
self.assertFalse(self.gpentry.is_element)
def test_to_from_dict(self):
d = self.entry.as_dict()
gpd = self.gpentry.as_dict()
entry = PDEntry.from_dict(d)
self.assertEqual(entry.name, "LiFeO2", "Wrong name!")
self.assertEqual(entry.energy_per_atom, 53.0 / 4)
gpentry = GrandPotPDEntry.from_dict(gpd)
self.assertEqual(gpentry.name, "LiFeO2", "Wrong name!")
self.assertEqual(gpentry.energy_per_atom, 50.0 / 2)
d_anon = d.copy()
del d_anon["name"]
try:
entry = PDEntry.from_dict(d_anon)
except KeyError:
self.fail("Should not need to supply name!")
def test_str(self):
self.assertIsNotNone(str(self.entry))
def test_read_csv(self):
entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.assertEqual(entries.chemsys, {"Li", "Fe", "O"}, "Wrong elements!")
self.assertEqual(len(entries), 490, "Wrong number of entries!")
def gppd_mixing(self, chempots, gppd_entries=None):
"""
This function give the phase equilibria of a pseudo-binary in a open system (GPPD).
It will give a complete evolution profile for mixing ratio x change from 0 to 1.
x is the ratio (both entry norm. to 1 atom/fu(w/o open element) ) or each entry
"""
open_el = list(chempots.keys())[0]
el_ref = VirtualEntry.get_mp_entry(open_el)
chempots[open_el] = chempots[open_el] + el_ref.energy_per_atom
gppd_entry1 = GrandPotPDEntry(
self.entry1, {Element[_]: chempots[_]
for _ in chempots})
gppd_entry2 = GrandPotPDEntry(
self.entry2, {Element[_]: chempots[_]
for _ in chempots})
if not gppd_entries:
gppd_entries = self.get_gppd_entries(open_el)
gppd = GrandPotentialPhaseDiagram(gppd_entries, chempots)
profile = get_full_evolution_profile(gppd, gppd_entry1, gppd_entry2, 0,
1)
cleaned = clean_profile(profile)
return cleaned
def get_mix_entry(mix_dict):
"""
Mixing PDEntry or GrandPotEntry for the binary search algorithm.
"""
entry1, entry2 = mix_dict.keys()
x1, x2 = mix_dict[entry1], mix_dict[entry2]
if type(entry1) == GrandPotPDEntry:
mid_ori_entry = VirtualEntry.from_mixing({
entry1.original_entry: x1,
entry2.original_entry: x2
})
return GrandPotPDEntry(mid_ori_entry, entry1.chempots)
else:
return VirtualEntry.from_mixing({entry1: x1, entry2: x2})
def test_to_from_dict(self):
d = self.entry.as_dict()
gpd = self.gpentry.as_dict()
entry = PDEntry.from_dict(d)
self.assertEqual(entry.name, "LiFeO2", "Wrong name!")
self.assertEqual(entry.energy_per_atom, 53.0 / 4)
gpentry = GrandPotPDEntry.from_dict(gpd)
self.assertEqual(gpentry.name, "LiFeO2", "Wrong name!")
self.assertEqual(gpentry.energy_per_atom, 50.0 / 2)
d_anon = d.copy()
del d_anon["name"]
try:
entry = PDEntry.from_dict(d_anon)
except KeyError:
self.fail("Should not need to supply name!")
def setUp(self):
comp = Composition("LiFeO2")
self.entry = PDEntry(comp, 53)
self.gpentry = GrandPotPDEntry(self.entry, {Element("O"): 1.5})