def test_products_reactants(self):
reactants = [
Composition("Li3Fe2(PO4)3"),
Composition("Fe2O3"),
Composition("O2"),
]
products = [Composition("LiFePO4")]
energies = {
Composition("Li3Fe2(PO4)3"): -0.1,
Composition("Fe2O3"): -0.2,
Composition("O2"): -0.2,
Composition("LiFePO4"): -0.5,
}
rxn = Reaction(reactants, products)
self.assertIn(Composition("O2"), rxn.products, "O not in products!")
self.assertIn(
Composition("Li3Fe2(PO4)3"), rxn.reactants, "Li3Fe2(PO4)4 not in reactants!"
)
self.assertEqual(
str(rxn), "0.3333 Li3Fe2(PO4)3 + 0.1667 Fe2O3 -> 0.25 O2 + LiFePO4"
)
self.assertEqual(
rxn.normalized_repr, "4 Li3Fe2(PO4)3 + 2 Fe2O3 -> 3 O2 + 12 LiFePO4"
)
self.assertAlmostEqual(rxn.calculate_energy(energies), -0.48333333, 5)
def test_calculate_energy(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)
self.assertEqual(str(rxn), "1.000 MgO + 1.000 Al2O3 -> 1.000 MgAl2O4")
self.assertEqual(rxn.normalized_repr, "MgO + Al2O3 -> MgAl2O4")
self.assertAlmostEquals(rxn.calculate_energy(energies), -0.2, 5)
def test_products_reactants(self):
reactants = [Composition.from_formula("Li3Fe2(PO4)3"), Composition.from_formula("Fe2O3"), Composition.from_formula("O2")]
products = [Composition.from_formula("LiFePO4")]
energies = {Composition.from_formula("Li3Fe2(PO4)3"):-0.1, Composition.from_formula("Fe2O3"):-0.2, Composition.from_formula("O2"):-0.2, Composition.from_formula("LiFePO4"):-0.5}
rxn = Reaction(reactants, products)
self.assertIn(Composition.from_formula("O2"), rxn.products, "O not in products!")
self.assertIn(Composition.from_formula("Li3Fe2(PO4)3"), rxn.reactants, "Li3Fe2(PO4)4 not in reactants!")
self.assertEquals(str(rxn), "0.333 Li3Fe2(PO4)3 + 0.167 Fe2O3 -> 0.250 O2 + 1.000 LiFePO4", "Wrong reaction obtained!")
self.assertEquals(rxn.normalized_repr, "4 Li3Fe2(PO4)3 + 2 Fe2O3 -> 3 O2 + 12 LiFePO4", "Wrong normalized reaction obtained!")
self.assertAlmostEquals(rxn.calculate_energy(energies), -0.48333333, 5)
def test_calculate_energy(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)
self.assertEqual(str(rxn), "MgO + Al2O3 -> MgAl2O4")
self.assertEqual(rxn.normalized_repr, "MgO + Al2O3 -> MgAl2O4")
self.assertAlmostEqual(rxn.calculate_energy(energies), -0.2, 5)