def test_smactStruc_comp_key(self):
"""Test generation of a composition key for `SmactStructure`s."""
s1 = SmactStructure(*self._gen_empty_structure([('Ba', 2,
2), ('O', -2,
1), ('F', -1,
2)]))
s2 = SmactStructure(*self._gen_empty_structure([('Fe', 2,
1), ('Fe', 3,
2), ('O', -2,
4)]))
Ba = Species('Ba', 2)
O = Species('O', -2)
F = Species('F', -1)
Fe2 = Species('Fe', 2)
Fe3 = Species('Fe', 3)
s3 = SmactStructure(*self._gen_empty_structure([(Ba, 2), (O, 1), (F,
2)]))
s4 = SmactStructure(*self._gen_empty_structure([(Fe2, 1), (Fe3,
2), (O,
4)]))
Ba_2OF_2 = "Ba_2_2+F_2_1-O_1_2-"
Fe_3O_4 = "Fe_2_3+Fe_1_2+O_4_2-"
self.assertEqual(s1.composition(), Ba_2OF_2)
self.assertEqual(s2.composition(), Fe_3O_4)
self.assertEqual(s3.composition(), Ba_2OF_2)
self.assertEqual(s4.composition(), Fe_3O_4)
def test_ele_stoics(self):
"""Test acquiring element stoichiometries."""
s1 = SmactStructure(*self._gen_empty_structure([('Fe', 2, 1), ('Fe', 3, 2), ('O', -2, 4)]))
s1_stoics = {'Fe': 3, 'O': 4}
s2 = SmactStructure(*self._gen_empty_structure([('Ba', 2, 2), ('O', -2, 1), ('F', -1, 2)]))
s2_stoics = {'Ba': 2, 'O': 1, 'F': 2}
for test, expected in [(s1, s1_stoics), (s2, s2_stoics)]:
with self.subTest(species=test.species):
self.assertEqual(SmactStructure._get_ele_stoics(test.species), expected)
def test_has_species(self):
"""Test determining whether a species is in a `SmactStructure`."""
s1 = SmactStructure(*self._gen_empty_structure([('Ba', 2, 2), ('O', -2, 1), ('F', -1, 2)]))
self.assertTrue(s1.has_species(('Ba', 2)))
self.assertFalse(s1.has_species(('Ba', 3)))
self.assertFalse(s1.has_species(('Ca', 2)))