def test_negative_compositions(self): self.assertEqual(Composition("Li-1(PO-1)4", allow_negative=True).formula, "Li-1 P4 O-4") self.assertEqual(Composition("Li-1(PO-1)4", allow_negative=True).reduced_formula, "Li-1(PO-1)4") self.assertEqual( Composition("Li-2Mg4", allow_negative=True).reduced_composition, Composition("Li-1Mg2", allow_negative=True) ) self.assertEqual( Composition("Li-2.5Mg4", allow_negative=True).reduced_composition, Composition("Li-2.5Mg4", allow_negative=True), ) # test math c1 = Composition("LiCl", allow_negative=True) c2 = Composition("Li") self.assertEqual(c1 - 2 * c2, Composition({"Li": -1, "Cl": 1}, allow_negative=True)) self.assertEqual((c1 + c2).allow_negative, True) self.assertEqual(c1 / -1, Composition("Li-1Cl-1", allow_negative=True)) # test num_atoms c1 = Composition("Mg-1Li", allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.get_atomic_fraction("Mg"), 0.5) self.assertEqual(c1.get_atomic_fraction("Li"), 0.5) self.assertEqual(c1.fractional_composition, Composition("Mg-0.5Li0.5", allow_negative=True)) # test copy self.assertEqual(c1.copy(), c1) # test species c1 = Composition({"Mg": 1, "Mg2+": -1}, allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.element_composition, Composition()) self.assertEqual(c1.average_electroneg, 1.31)
def test_negative_compositions(self): self.assertEqual(Composition('Li-1(PO-1)4', allow_negative=True).formula, 'Li-1 P4 O-4') self.assertEqual(Composition('Li-1(PO-1)4', allow_negative=True).reduced_formula, 'Li-1(PO-1)4') self.assertEqual(Composition('Li-2Mg4', allow_negative=True).reduced_composition, Composition('Li-1Mg2', allow_negative=True)) self.assertEqual(Composition('Li-2.5Mg4', allow_negative=True).reduced_composition, Composition('Li-2.5Mg4', allow_negative=True)) #test math c1 = Composition('LiCl', allow_negative=True) c2 = Composition('Li') self.assertEqual(c1 - 2 * c2, Composition({'Li': -1, 'Cl': 1}, allow_negative=True)) self.assertEqual((c1 + c2).allow_negative, True) self.assertEqual(c1 / -1, Composition('Li-1Cl-1', allow_negative=True)) #test num_atoms c1 = Composition('Mg-1Li', allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.get_atomic_fraction('Mg'), 0.5) self.assertEqual(c1.get_atomic_fraction('Li'), 0.5) self.assertEqual(c1.fractional_composition, Composition('Mg-0.5Li0.5', allow_negative=True)) #test copy self.assertEqual(c1.copy(), c1) #test species c1 = Composition({'Mg':1, 'Mg2+':-1}, allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.element_composition, Composition()) self.assertEqual(c1.average_electroneg, 1.31)
def test_negative_compositions(self): self.assertEqual( Composition("Li-1(PO-1)4", allow_negative=True).formula, "Li-1 P4 O-4") self.assertEqual( Composition("Li-1(PO-1)4", allow_negative=True).reduced_formula, "Li-1(PO-1)4", ) self.assertEqual( Composition("Li-2Mg4", allow_negative=True).reduced_composition, Composition("Li-1Mg2", allow_negative=True), ) self.assertEqual( Composition("Li-2.5Mg4", allow_negative=True).reduced_composition, Composition("Li-2.5Mg4", allow_negative=True), ) # test math c1 = Composition("LiCl", allow_negative=True) c2 = Composition("Li") self.assertEqual(c1 - 2 * c2, Composition({ "Li": -1, "Cl": 1 }, allow_negative=True)) self.assertEqual((c1 + c2).allow_negative, True) self.assertEqual(c1 / -1, Composition("Li-1Cl-1", allow_negative=True)) # test num_atoms c1 = Composition("Mg-1Li", allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.get_atomic_fraction("Mg"), 0.5) self.assertEqual(c1.get_atomic_fraction("Li"), 0.5) self.assertEqual(c1.fractional_composition, Composition("Mg-0.5Li0.5", allow_negative=True)) # test copy self.assertEqual(c1.copy(), c1) # test species c1 = Composition({"Mg": 1, "Mg2+": -1}, allow_negative=True) self.assertEqual(c1.num_atoms, 2) self.assertEqual(c1.element_composition, Composition()) self.assertEqual(c1.average_electroneg, 1.31)