def test_sqs_finds_correct_endmember_symmetry():
"""SQS shouldd correctly find endmember symmetry."""
fcc_l12 = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
assert fcc_l12.get_endmember_space_group_info()[0] == 'Pm-3m'
rocksalt_b1 = lat_in_to_sqs(ATAT_ROCKSALT_B1_LATTICE_IN)
assert rocksalt_b1.get_endmember_space_group_info()[0] == 'Fm-3m'
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_abstract_sqs_scales_volume_when_made_concrete():
"""SQS should scale in volume by default, but optionally not when made concrete"""
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
concrete_structure = structure.get_concrete_sqs([['Fe', 'Ni'], ['Al']])
assert np.isclose(concrete_structure.volume, 445.35213050176463)
assert np.isclose(concrete_structure.density, 4.12275)
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
concrete_structure = structure.get_concrete_sqs([['Fe', 'Ni'], ['Al']], scale_volume=False)
assert np.isclose(concrete_structure.volume, 8.0)
def test_abstract_sqs_is_properly_substituted_with_sublattice_model():
"""Test that an abstract SQS can correctly be make concrete."""
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
concrete_structure = structure.get_concrete_sqs([['Fe', 'Ni'], ['Al']])
assert {s.symbol for s in concrete_structure.types_of_specie} == {'Al', 'Fe', 'Ni'}
assert np.all(concrete_structure.espei_sublattice_occupancies == [[0.5, 0.5] ,1])
assert np.all(concrete_structure.sublattice_site_ratios == [2, 6])
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
concrete_structure = structure.get_concrete_sqs([['Al', 'Al'], ['Al']])
assert np.all(concrete_structure.sublattice_configuration == [['Al'], ['Al']])
assert np.all(concrete_structure.espei_sublattice_configuration == ['Al', 'Al'])
assert np.all(concrete_structure.espei_sublattice_occupancies == [1 ,1])
assert {s.symbol for s in concrete_structure.types_of_specie} == {'Al'}
def test_atat_bestsqs_is_correctly_parsed_to_sqs():
"""lattice.in files in the ATAT format should be converted to SQS correctly."""
structure = lat_in_to_sqs(ATAT_FCC_L12_LATTICE_IN)
specie_types = {specie.symbol for specie in structure.types_of_specie}
assert specie_types == {'Xaa', 'Xab', 'Xca'}
assert np.all(structure.sublattice_model == [['a', 'b'], ['a']])
assert structure.normalized_sublattice_site_ratios == [[0.125, 0.125], [0.75]]
assert structure.sublattice_site_ratios == [[1, 1], [6]]
assert np.all(structure._sublattice_names == ['a', 'c'])
structure = lat_in_to_sqs(ATAT_ROCKSALT_B1_LATTICE_IN)
specie_types = {specie.symbol for specie in structure.types_of_specie}
assert specie_types == {'Xaa', 'Xab', 'Xba', 'Xbb'}
assert np.all(structure.sublattice_model == [['a', 'b'], ['a', 'b']])
assert structure.normalized_sublattice_site_ratios == [[0.25, 0.25], [0.25, 0.25]]
assert structure.sublattice_site_ratios == [[1, 1], [1, 1]]
assert np.all(structure._sublattice_names == ['a', 'b'])
def test_atat_bestsqs_is_correctly_parsed_to_sqs_with_multicharacter_sublattice():
"""lattice.in files in the ATAT format should be converted to SQS correctly."""
structure = lat_in_to_sqs(ATAT_GA3PT5_LATTICE_IN)
specie_types = {specie.symbol for specie in structure.types_of_specie}
assert specie_types == {'Xaeja', 'Xbha'}
assert np.all(structure.sublattice_model == [['a'], ['a']])
assert structure.normalized_sublattice_site_ratios == [[0.625], [0.375]]
assert structure.sublattice_site_ratios == [[5], [3]]
assert np.all(structure._sublattice_names == ['aej', 'bh'])
concrete_structure = structure.get_concrete_sqs([['Fe'], ['Ni']])
assert np.all(concrete_structure.sublattice_configuration == [['Fe'], ['Ni']])
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
