def init_bands_parameters():
"""Fixture for a set of general input parameters for band structure calculations."""
general_parameters = AttributeDict()
general_parameters.bands = AttributeDict()
general_parameters.bands.decompose_bands = False
general_parameters.bands.decompose_wave = False
return general_parameters
def test_orbital_projections(): # pylint: disable=too-many-statements
"""Test the parameters associated with orbital projections."""
parameters = AttributeDict()
parameters.bands = AttributeDict()
parameters.bands.decompose_wave = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 5
parameters.bands.decompose_wave = False
parameters.bands.decompose_bands = True
parameters.bands.decompose_auto = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 14
parameters.bands.decompose_auto = False
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 10
parameters.bands.lm = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 11
parameters.bands.phase = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 12
parameters.bands.lm = False
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 12
# Now do the once with a Wigner-Seitz radius supplied
parameters.bands.wigner_seitz_radius = [2.0]
parameters.bands.lm = False
parameters.bands.phase = False
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 0
print(massager.parameters.rwigs)
assert int(massager.parameters.rwigs[0]) == 2
parameters.bands.lm = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 1
parameters.bands.phase = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 2
parameters.bands.lm = False
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.lorbit == 2
# Should raise ValueError if Wigner-Seitz radius is not defined as a list.
parameters.bands.wigner_seitz_radius = 2.0
with pytest.raises(ValueError):
massager = ParametersMassage(None, parameters)
def test_inherit_and_merge():
"""Test the inherit and merge functionality for the parameters and inputs."""
from aiida.plugins import DataFactory
from aiida_vasp.assistant.parameters import inherit_and_merge_parameters
inputs = AttributeDict()
inputs.bands = AttributeDict()
inputs.bands.somekey = DataFactory('bool')(True)
inputs.relax = AttributeDict()
inputs.relax.somekey = DataFactory('bool')(True)
inputs.smearing = AttributeDict()
inputs.smearing.somekey = DataFactory('bool')(True)
inputs.charge = AttributeDict()
inputs.charge.somekey = DataFactory('bool')(True)
inputs.converge = AttributeDict()
inputs.converge.somekey = DataFactory('bool')(True)
inputs.electronic = AttributeDict()
inputs.electronic.somekey = DataFactory('bool')(True)
inputs.dynamics = AttributeDict()
inputs.dynamics.somekey = DataFactory('bool')(True)
# Check that parameters does not have to be present
parameters = inherit_and_merge_parameters(inputs)
# Check that an empty parameters is allowed
inputs.parameters = DataFactory('dict')(dict={})
parameters = inherit_and_merge_parameters(inputs)
test_parameters = AttributeDict({
'electronic':
AttributeDict({'somekey': True}),
'bands':
AttributeDict({'somekey': True}),
'smearing':
AttributeDict({'somekey': True}),
'charge':
AttributeDict({'somekey': True}),
'relax':
AttributeDict({'somekey': True}),
'converge':
AttributeDict({'somekey': True}),
'dynamics':
AttributeDict({'somekey': True})
})
assert parameters == test_parameters
# Test ignored
inputs.ignored = AttributeDict()
inputs.ignored.ignored = DataFactory('bool')(True)
parameters = inherit_and_merge_parameters(inputs)
assert parameters == test_parameters
# Test to override inputs.bands.somekey
inputs.parameters = DataFactory('dict')(dict={'bands': {'somekey': False}})
parameters = inherit_and_merge_parameters(inputs)
test_parameters.bands.somekey = False
assert parameters == test_parameters