def test_enumerating_sqs_with_lower_order_subl_raises():
"""If a lower order sublattice model is passed be enumerated in an SQS, it should raise."""
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
structures = enumerate_sqs(structure, [['Fe'], ['Al']])
assert len(structures) == 1
structure = lat_in_to_sqs(ATAT_FCC_A1_LEV3_LATTICE_IN)
structures = enumerate_sqs(structure, [['Fe', 'Ni']])
assert len(structures) == 4
def test_sqs_is_properly_enumerated_for_a_higher_order_sublattice_model():
"""Tests that a sublattice model of higher order than an SQS properly enumerated"""
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
structures = enumerate_sqs(structure, [['Al', 'Ni'], ['Fe', 'Cr']])
assert len(structures) == 6
structure = lat_in_to_sqs(ATAT_ROCKSALT_B1_LATTICE_IN)
structures = enumerate_sqs(structure, [['Al', 'Ni', 'Fe'], ['Fe', 'Ni', 'Cr']])
assert len(structures) == 36
def test_sqs_is_properly_enumerated_for_a_multiple_solution_sublattice_model():
"""Tests that a sublattice model with multiple solution sublattices is properly enumerated"""
structure = lat_in_to_sqs(ATAT_ROCKSALT_B1_LATTICE_IN)
structures = enumerate_sqs(structure, [['Al', 'Ni'], ['Fe', 'Cr']])
assert len(structures) == 9
structure = lat_in_to_sqs(ATAT_ROCKSALT_B1_LATTICE_IN)
structures = enumerate_sqs(structure, [['Al', 'Ni'], ['Fe', 'Cr']])
assert len(structures) == 9
assert all([isinstance(s, PRLStructure) for s in structures])
def test_enumerating_sqs_without_symmetry():
structure = lat_in_to_sqs(ATAT_GAMMA_L12_LATTICE_IN)
structures = enumerate_sqs(structure, [['Fe', 'Ni', 'Al'], ['Al']])
assert len(structures) == 9