def init_charge_parameters():
"""Fixture for a set of general input parameters regarding how to construct initial charge density."""
general_parameters = AttributeDict()
general_parameters.charge = AttributeDict()
general_parameters.charge.constant_charge = True
return general_parameters
def test_charge_parameters():
"""Test charge parameters."""
parameters = AttributeDict()
parameters.charge = AttributeDict()
parameters.charge.from_wave = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
parameters.charge.from_wave = False
parameters.charge.from_charge = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.icharg == 1
parameters.charge.from_charge = False
parameters.charge.from_atomic = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.icharg == 2
parameters.charge.from_atomic = False
parameters.charge.from_potential = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.icharg == 4
parameters.charge.from_potential = False
parameters.charge.constant_charge = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.icharg == 11
parameters.charge.constant_charge = False
parameters.charge.constant_atomic = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.icharg == 12
def test_charge_parameters():
"""Test charge parameters."""
parameters = AttributeDict()
parameters.charge = AttributeDict()
parameters.charge.from_wave = True
massager = ParametersMassage(parameters)
parameters.charge.from_wave = False
parameters.charge.from_charge = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].icharg == 1
parameters.charge.from_charge = False
parameters.charge.from_atomic = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].icharg == 2
parameters.charge.from_atomic = False
parameters.charge.from_potential = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].icharg == 4
parameters.charge.from_potential = False
parameters.charge.constant_charge = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].icharg == 11
parameters.charge.constant_charge = False
parameters.charge.constant_atomic = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].icharg == 12
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
