def setUp(self):
# comp = Composition("Mn2O3")
self.solentry = ComputedEntry("Mn2O3", 49)
ion = Ion.from_formula("MnO4-")
self.ionentry = IonEntry(ion, 25)
self.PxIon = PourbaixEntry(self.ionentry)
self.PxSol = PourbaixEntry(self.solentry)
self.PxIon.concentration = 1e-4
class PourbaixEntryTest(unittest.TestCase):
"""
Test all functions using a fictitious entry
"""
def setUp(self):
# comp = Composition("Mn2O3")
self.solentry = ComputedEntry("Mn2O3", 49)
ion = Ion.from_formula("MnO4-")
self.ionentry = IonEntry(ion, 25)
self.PxIon = PourbaixEntry(self.ionentry)
self.PxSol = PourbaixEntry(self.solentry)
self.PxIon.concentration = 1e-4
def test_pourbaix_entry(self):
self.assertEqual(self.PxIon.entry.energy, 25, "Wrong Energy!")
self.assertEqual(self.PxIon.entry.name,
"MnO4[-]", "Wrong Entry!")
self.assertEqual(self.PxSol.entry.energy, 49, "Wrong Energy!")
self.assertEqual(self.PxSol.entry.name,
"Mn2O3", "Wrong Entry!")
# self.assertEqual(self.PxIon.energy, 25, "Wrong Energy!")
# self.assertEqual(self.PxSol.energy, 49, "Wrong Energy!")
self.assertEqual(self.PxIon.concentration, 1e-4, "Wrong concentration!")
def test_calc_coeff_terms(self):
self.assertEqual(self.PxIon.npH, -8, "Wrong npH!")
self.assertEqual(self.PxIon.nPhi, -7, "Wrong nPhi!")
self.assertEqual(self.PxIon.nH2O, 4, "Wrong nH2O!")
self.assertEqual(self.PxSol.npH, -6, "Wrong npH!")
self.assertEqual(self.PxSol.nPhi, -6, "Wrong nPhi!")
self.assertEqual(self.PxSol.nH2O, 3, "Wrong nH2O!")
def test_to_from_dict(self):
d = self.PxIon.as_dict()
ion_entry = self.PxIon.from_dict(d)
self.assertEqual(ion_entry.entry.name, "MnO4[-]", "Wrong Entry!")
d = self.PxSol.as_dict()
sol_entry = self.PxSol.from_dict(d)
self.assertEqual(sol_entry.name, "Mn2O3(s)", "Wrong Entry!")
self.assertEqual(sol_entry.energy, self.PxSol.energy,
"as_dict and from_dict energies unequal")
def test_energy_functions(self):
# TODO: test these for values
self.PxSol.energy_at_conditions(10, 0)
self.PxSol.energy_at_conditions(np.array([1, 2, 3]), 0)
self.PxSol.energy_at_conditions(10, np.array([1, 2, 3]))
self.PxSol.energy_at_conditions(np.array([1, 2, 3]),
np.array([1, 2, 3]))
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)
class PourbaixEntryTest(unittest.TestCase):
_multiprocess_shared_ = True
"""
Test all functions using a fictitious entry
"""
def setUp(self):
# comp = Composition("Mn2O3")
self.solentry = ComputedEntry("Mn2O3", 49)
ion = Ion.from_formula("MnO4-")
self.ionentry = IonEntry(ion, 25)
self.PxIon = PourbaixEntry(self.ionentry)
self.PxSol = PourbaixEntry(self.solentry)
self.PxIon.concentration = 1e-4
def test_pourbaix_entry(self):
self.assertEqual(self.PxIon.entry.energy, 25, "Wrong Energy!")
self.assertEqual(self.PxIon.entry.name, "MnO4[-]", "Wrong Entry!")
self.assertEqual(self.PxSol.entry.energy, 49, "Wrong Energy!")
self.assertEqual(self.PxSol.entry.name, "Mn2O3", "Wrong Entry!")
# self.assertEqual(self.PxIon.energy, 25, "Wrong Energy!")
# self.assertEqual(self.PxSol.energy, 49, "Wrong Energy!")
self.assertEqual(self.PxIon.concentration, 1e-4,
"Wrong concentration!")
def test_calc_coeff_terms(self):
self.assertEqual(self.PxIon.npH, -8, "Wrong npH!")
self.assertEqual(self.PxIon.nPhi, -7, "Wrong nPhi!")
self.assertEqual(self.PxIon.nH2O, 4, "Wrong nH2O!")
self.assertEqual(self.PxSol.npH, -6, "Wrong npH!")
self.assertEqual(self.PxSol.nPhi, -6, "Wrong nPhi!")
self.assertEqual(self.PxSol.nH2O, 3, "Wrong nH2O!")
def test_to_from_dict(self):
d = self.PxIon.as_dict()
ion_entry = self.PxIon.from_dict(d)
self.assertEqual(ion_entry.entry.name, "MnO4[-]", "Wrong Entry!")
d = self.PxSol.as_dict()
sol_entry = self.PxSol.from_dict(d)
self.assertEqual(sol_entry.name, "Mn2O3(s)", "Wrong Entry!")
self.assertEqual(sol_entry.energy, self.PxSol.energy,
"as_dict and from_dict energies unequal")
def test_energy_functions(self):
# TODO: test these for values
self.PxSol.energy_at_conditions(10, 0)
self.PxSol.energy_at_conditions(np.array([1, 2, 3]), 0)
self.PxSol.energy_at_conditions(10, np.array([1, 2, 3]))
self.PxSol.energy_at_conditions(np.array([1, 2, 3]),
np.array([1, 2, 3]))
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_get_elt_fraction(self):
entry = ComputedEntry("Mn2Fe3O3", 49)
pbentry = PourbaixEntry(entry)
self.assertAlmostEqual(pbentry.get_element_fraction("Fe"), 0.6)
self.assertAlmostEqual(pbentry.get_element_fraction("Mn"), 0.4)