def test_init(self):
reactants = [Composition("Fe"), Composition("O2")]
products = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 Fe + 1.5 O2 -> Fe2O3")
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3")
d = rxn.as_dict()
rxn = Reaction.from_dict(d)
repr, factor = rxn.normalized_repr_and_factor()
self.assertEqual(repr, "4 Fe + 3 O2 -> 2 Fe2O3")
self.assertAlmostEqual(factor, 2)
reactants = [Composition("FePO4"), Composition('Mn')]
products = [Composition("FePO4"), Composition('Xe')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = [Composition("Ti2 O4"), Composition("O1")]
reactants = [Composition("Ti1 O2")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 TiO2 -> 2 TiO2")
reactants = [Composition("FePO4"), Composition("Li")]
products = [Composition("LiFePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 + Li -> LiFePO4")
reactants = [Composition("MgO")]
products = [Composition("MgO")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "MgO -> MgO")
reactants = [Composition("Mg")]
products = [Composition("Mg")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "Mg -> Mg")
reactants = [Composition("FePO4"), Composition("LiPO3")]
products = [Composition("LiFeP2O7")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 + LiPO3 -> LiFeP2O7")
reactants = [Composition("Na"), Composition("K2O")]
products = [Composition("Na2O"), Composition("K")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 Na + K2O -> Na2O + 2 K")
# Test for an old bug which has a problem when excess product is
# defined.
products = [Composition("FePO4"), Composition("O")]
reactants = [Composition("FePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = list(map(Composition, ['LiCrO2', 'La8Ti8O12', 'O2']))
reactants = [Composition('LiLa3Ti3CrO12')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"LiLa3Ti3CrO12 -> LiCrO2 + 1.5 La2Ti2O3 + 2.75 O2")
def test_init(self):
reactants = [Composition("Fe"),
Composition("O2")]
products = [Composition("Fe2O3")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 Fe + 1.5 O2 -> Fe2O3")
self.assertEqual(rxn.normalized_repr, "4 Fe + 3 O2 -> 2 Fe2O3")
d = rxn.as_dict()
rxn = Reaction.from_dict(d)
repr, factor = rxn.normalized_repr_and_factor()
self.assertEqual(repr, "4 Fe + 3 O2 -> 2 Fe2O3")
self.assertAlmostEqual(factor, 2)
reactants = [Composition("FePO4"), Composition('Mn')]
products = [Composition("FePO4"), Composition('Xe')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = [Composition("Ti2 O4"), Composition("O1")]
reactants = [Composition("Ti1 O2")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "2 TiO2 -> 2 TiO2")
reactants = [Composition("FePO4"), Composition("Li")]
products = [Composition("LiFePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 + Li -> LiFePO4")
reactants = [Composition("MgO")]
products = [Composition("MgO")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "MgO -> MgO")
reactants = [Composition("Mg")]
products = [Composition("Mg")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "Mg -> Mg")
reactants = [Composition("FePO4"), Composition("LiPO3")]
products = [Composition("LiFeP2O7")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"FePO4 + LiPO3 -> LiFeP2O7")
reactants = [Composition("Na"), Composition("K2O")]
products = [Composition("Na2O"), Composition("K")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"2 Na + K2O -> Na2O + 2 K")
# Test for an old bug which has a problem when excess product is
# defined.
products = [Composition("FePO4"), Composition("O")]
reactants = [Composition("FePO4")]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn), "FePO4 -> FePO4")
products = list(map(Composition, ['LiCrO2', 'La8Ti8O12', 'O2']))
reactants = [Composition('LiLa3Ti3CrO12')]
rxn = Reaction(reactants, products)
self.assertEqual(str(rxn),
"LiLa3Ti3CrO12 -> LiCrO2 + 1.5 La2Ti2O3 + 2.75 O2")
