def test_get_primitive_structure(self): coords = [[0, 0, 0], [0.5, 0.5, 0], [0, 0.5, 0.5], [0.5, 0, 0.5]] fcc_ag = IStructure(Lattice.cubic(4.09), ["Ag"] * 4, coords) self.assertEqual(len(fcc_ag.get_primitive_structure()), 1) coords = [[0, 0, 0], [0.5, 0.5, 0.5]] bcc_li = IStructure(Lattice.cubic(4.09), ["Li"] * 2, coords) self.assertEqual(len(bcc_li.get_primitive_structure()), 1)
def test_get_primitive_structure(self): coords = [[0, 0, 0], [0.5, 0.5, 0], [0, 0.5, 0.5], [0.5, 0, 0.5]] fcc_ag = IStructure(Lattice.cubic(4.09), ["Ag"] * 4, coords) self.assertEqual(len(fcc_ag.get_primitive_structure()), 1) coords = [[0, 0, 0], [0.5, 0.5, 0.5]] bcc_li = IStructure(Lattice.cubic(4.09), ["Li"] * 2, coords) bcc_prim = bcc_li.get_primitive_structure() self.assertEqual(len(bcc_prim), 1) self.assertAlmostEqual(bcc_prim.lattice.alpha, 109.47122, 3) coords = [[0] * 3, [0.5] * 3, [0.25] * 3, [0.26] * 3] s = IStructure(Lattice.cubic(4.09), ["Ag"] * 4, coords) self.assertEqual(len(s.get_primitive_structure()), 4)
def test_primitive_structure_volume_check(self): l = Lattice.tetragonal(10, 30) coords = [[0.5, 0.8, 0], [0.5, 0.2, 0], [0.5, 0.8, 0.333], [0.5, 0.5, 0.333], [0.5, 0.5, 0.666], [0.5, 0.2, 0.666]] s = IStructure(l, ["Ag"] * 6, coords) sprim = s.get_primitive_structure(tolerance=0.1) self.assertEqual(len(sprim), 6)