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)