def test_as_entry(self):
reactants = [Composition("MgO"), Composition("Al2O3")]
products = [Composition("MgAl2O4")]
energies = {
Composition("MgO"): -0.1,
Composition("Al2O3"): -0.2,
Composition("MgAl2O4"): -0.5
}
rxn = Reaction(reactants, products)
entry = rxn.as_entry(energies)
self.assertEqual(entry.name,
"1.000 MgO + 1.000 Al2O3 -> 1.000 MgAl2O4")
self.assertAlmostEqual(entry.energy, -0.2, 5)
products = [Composition("Fe"), Composition("O2")]
reactants = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
energies = {
Composition("Fe"): 0,
Composition("O2"): 0,
Composition("Fe2O3"): 0.5
}
entry = rxn.as_entry(energies)
self.assertEqual(entry.composition.formula, "Fe1.33333333 O2")
self.assertAlmostEqual(entry.energy, -0.333333, 5)
def test_as_entry(self):
reactants = [Composition("MgO"), Composition("Al2O3")]
products = [Composition("MgAl2O4")]
energies = {Composition("MgO"): -0.1, Composition("Al2O3"): -0.2, Composition("MgAl2O4"): -0.5}
rxn = Reaction(reactants, products)
entry = rxn.as_entry(energies)
self.assertEqual(entry.name, "1.000 MgO + 1.000 Al2O3 -> 1.000 MgAl2O4")
self.assertAlmostEquals(entry.energy, -0.2, 5)
def test_as_entry(self):
reactants = [Composition("MgO"), Composition("Al2O3")]
products = [Composition("MgAl2O4")]
energies = {Composition("MgO"): -0.1, Composition("Al2O3"): -0.2,
Composition("MgAl2O4"): -0.5}
rxn = Reaction(reactants, products)
entry = rxn.as_entry(energies)
self.assertEqual(entry.name,
"1.000 MgO + 1.000 Al2O3 -> 1.000 MgAl2O4")
self.assertAlmostEqual(entry.energy, -0.2, 5)
products = [Composition("Fe"), Composition("O2")]
reactants = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
energies = {Composition("Fe"): 0, Composition("O2"): 0,
Composition("Fe2O3"): 0.5}
entry = rxn.as_entry(energies)
self.assertEqual(entry.composition.formula, "Fe1.33333333 O2")
self.assertAlmostEqual(entry.energy, -0.333333, 5)
def test_as_entry(self):
reactants = [Composition("MgO"), Composition("Al2O3")]
products = [Composition("MgAl2O4")]
energies = {Composition("MgO"): -0.1, Composition("Al2O3"): -0.2,
Composition("MgAl2O4"): -0.5}
rxn = Reaction(reactants, products)
entry = rxn.as_entry(energies)
self.assertEqual(entry.name,
"MgO + Al2O3 -> MgAl2O4")
self.assertAlmostEqual(entry.energy, -0.2, 5)
products = [Composition("Fe"), Composition("O2")]
reactants = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
energies = {Composition("Fe"): 0, Composition("O2"): 0,
Composition("Fe2O3"): 0.5}
entry = rxn.as_entry(energies)
self.assertEqual(entry.composition, Composition("Fe1.0 O1.5"))
self.assertAlmostEqual(entry.energy, -0.25, 5)
def test_as_entry(self):
reactants = [Composition("MgO"), Composition("Al2O3")]
products = [Composition("MgAl2O4")]
energies = {
Composition("MgO"): -0.1,
Composition("Al2O3"): -0.2,
Composition("MgAl2O4"): -0.5
}
rxn = Reaction(reactants, products)
entry = rxn.as_entry(energies)
self.assertEqual(entry.name, "MgO + Al2O3 -> MgAl2O4")
self.assertAlmostEqual(entry.energy, -0.2, 5)
products = [Composition("Fe"), Composition("O2")]
reactants = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
energies = {
Composition("Fe"): 0,
Composition("O2"): 0,
Composition("Fe2O3"): 0.5
}
entry = rxn.as_entry(energies)
self.assertEqual(entry.composition, Composition("Fe1.0 O1.5"))
self.assertAlmostEqual(entry.energy, -0.25, 5)
