def test_equality_of_sqs_objects():
"""SQS structures with different underlying crystal structures are equivalent iff sublattice models are equivalent."""
config = [['A', 'B'], ['A']]
occupancy = [[0.5, 0.5], [1]]
site_ratios = [3, 1]
# Use same sublattice for different underlying structures. Should be equal
s1 = PRLStructure(Lattice.hexagonal(1, 2), ['Mg', 'Mg'],
[[0, 0, 0], [0.3333, 0.66666, 0.5]],
sublattice_configuration=config,
sublattice_occupancies=occupancy,
sublattice_site_ratios=site_ratios)
s2 = PRLStructure(Lattice.cubic(1), ['Fe'], [[0, 0, 0]],
sublattice_configuration=config,
sublattice_occupancies=occupancy,
sublattice_site_ratios=site_ratios)
assert s1 == s2
# Use same underlying crystal structures, but different sublattice configurations. Should be not equal
s1.sublattice_site_ratios = [2, 1]
assert s1 != s2
s1.sublattice_site_ratios = site_ratios
s1.sublattice_occupancies = [[0.25, 0.5], [1]]
assert s1 != s2
s1.sublattice_occupancies = occupancy
s1.sublattice_configuration = [['A', 'A'], ['A']]
assert s1 != s2
s1.sublattice_configuration = config
assert s1 == s2
def test_equality_of_sqs_objects_with_different_indexing():
"""SQS structures that are the same, but indexed differently should be equal."""
# TODO: implement this behavior in SQS.__eq__
config_1 = [['A', 'B'], ['A']]
occupancy_1 = [[0.25, 0.75], [1]]
site_ratios_1 = [3, 1]
config_2 = [['A'], ['A', 'B']]
occupancy_2 = [[1], [0.25, 0.75]]
site_ratios_2 = [1, 3]
s1 = PRLStructure(Lattice.hexagonal(1, 2), ['Mg', 'Mg'],
[[0, 0, 0], [0.3333, 0.66666, 0.5]],
sublattice_configuration=config_1,
sublattice_occupancies=occupancy_1,
sublattice_site_ratios=site_ratios_1)
s2 = PRLStructure(Lattice.hexagonal(1, 2), ['Mg', 'Mg'],
[[0, 0, 0], [0.3333, 0.66666, 0.5]],
sublattice_configuration=config_2,
sublattice_occupancies=occupancy_2,
sublattice_site_ratios=site_ratios_2)
assert s1 == s2
def get_lattice(kind):
if kind == "hcp":
latt = Lattice(
np.array([[1, 0, 0], [0.5, np.sqrt(3) / 2, 0],
[0, 0, 2 * np.sqrt(6) / 3]]))
coords = [[0, 0, 0], [1 / 3, 1 / 3, 0.5]]
else:
coords = [[0, 0, 0]]
if kind == "sc":
latt = Lattice(np.eye(3))
elif kind == "fcc":
latt = Lattice(np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]]))
elif kind == "bcc":
latt = Lattice(np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]]))
elif kind == "hex":
latt = Lattice.hexagonal(1, 2 * np.sqrt(6) / 3)
elif kind == "tet":
latt = Lattice(np.diag([1, 1, 1.2]))
struct = Structure(latt, [DummySpecie("X")] * len(coords), coords)
return struct
