def to_constructor_args(self,
crystal=None,
qpts=None,
frequencies=None,
structure_factors=None,
weights=None,
temperature=None):
if crystal is None:
crystal = Crystal(*self.crystal.to_constructor_args())
if qpts is None:
qpts = self.qpts
if frequencies is None:
frequencies = self.frequencies
if structure_factors is None:
structure_factors = self.structure_factors
if weights is None:
weights = self.weights
if temperature is None:
temperature = self.temperature
kwargs = {}
# Allow setting weights=False to not include weights in kwargs, to test
# object creation when weights is not supplied
if weights is not False:
kwargs['weights'] = weights
if temperature is not None:
kwargs['temperature'] = temperature
return (crystal, qpts, frequencies, structure_factors), kwargs
def to_constructor_args(self,
crystal=None,
force_constants=None,
sc_matrix=None,
cell_origins=None,
born=None,
dielectric=None):
if crystal is None:
crystal = Crystal(*self.crystal.to_constructor_args())
if force_constants is None:
force_constants = self.force_constants
if sc_matrix is None:
sc_matrix = self.sc_matrix
if cell_origins is None:
cell_origins = self.cell_origins
if born is None:
born = self.born
if dielectric is None:
dielectric = self.dielectric
kwargs = {}
if born is not None:
kwargs['born'] = born
if dielectric is not None:
kwargs['dielectric'] = dielectric
return (crystal, force_constants, sc_matrix, cell_origins), kwargs
def to_constructor_args(self, crystal=None, debye_waller=None,
temperature=None):
if crystal is None:
crystal = Crystal(*self.crystal.to_constructor_args())
if debye_waller is None:
debye_waller = self.debye_waller
if temperature is None:
temperature = self.temperature
return crystal, debye_waller, temperature
def to_constructor_args(self,
crystal=None,
qpts=None,
frequencies=None,
weights=None):
if crystal is None:
crystal = Crystal(*self.crystal.to_constructor_args())
if qpts is None:
qpts = self.qpts
if frequencies is None:
frequencies = self.frequencies
if weights is None:
weights = self.weights
kwargs = {}
# Allow setting weights=False to not include weights in kwargs, to test
# object creation when weights is not supplied
if weights is not False:
kwargs['weights'] = weights
return (crystal, qpts, frequencies), kwargs
def nontrivial_crystal(self, request):
"""Some arbitrary non-diagonal lattices"""
return Crystal(np.asarray(request.param, dtype=float
) * ureg('angstrom'),
np.array([[0., 0., 0.]]),
np.array(['Si']), np.array([28.055]) * ureg('amu'))
def trivial_crystal(self):
return Crystal((np.array([[1., 0., 0.], [0., 2, 0.], [0., 0., 3]])
* ureg('angstrom')),
np.array([[0., 0., 0.]]),
np.array(['Si']), np.array([28.055]) * ureg('amu'))
def test_faulty_creation(self, inject_faulty_elements):
faulty_args, expected_exception = inject_faulty_elements
with pytest.raises(expected_exception):
Crystal(*faulty_args)
def create_from_constructor(self, request):
expected_crystal = request.param
crystal = Crystal(*expected_crystal.to_constructor_args())
return crystal, expected_crystal