class PDEntryTest(unittest.TestCase):
'''
Test all functions using a ficitious entry
'''
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_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))
class PDEntryTest(unittest.TestCase):
'''
Test all functions using a ficitious entry
'''
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_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))
