def test_relax_parameters_no_algo(init_relax_parameters,
init_simple_workchain):
"""Test no provided algo tag."""
mock_workchain = init_simple_workchain
del init_relax_parameters.relax.algo
massager = ParametersMassage(mock_workchain, init_relax_parameters)
assert massager.exit_code is not None
def test_relax_parameters_pos_shape(init_relax_parameters):
"""Test position and shape relxation combinations."""
del init_relax_parameters.relax.volume
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters.isif == 4
def test_relax_parameters_energy(init_relax_parameters):
"""Test no provided force cutoff. It should be set to a default value."""
del init_relax_parameters.relax.force_cutoff
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters.ediffg == 0.01
def test_vasp_parameter_override(init_relax_parameters):
"""Test of the override functionality works as intended."""
init_relax_parameters.vasp = AttributeDict()
# Redefine to from 3 to 0.
init_relax_parameters.vasp.isif = 0
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
assert massager.parameters.isif == 0
def test_relax_parameters_override(init_relax_parameters):
"""Test what happens if we override a parameters."""
value = 1
init_relax_parameters.isif = value
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters.isif == value
def test_relax_parameters_shape(init_relax_parameters):
"""Test only shape relaxation."""
del init_relax_parameters.relax.volume
del init_relax_parameters.relax.positions
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters.isif == 5
def test_relax_parameters_all_set(init_relax_parameters):
"""Test all standard relaxation parameters are set."""
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters.ediffg == -0.01
assert parameters.ibrion == 2
assert parameters.nsw == 60
assert parameters.isif == 3
def test_relax_parameters_nothing(init_relax_parameters):
"""Test if no relaxation parameters for volume, positions and shape are given."""
del init_relax_parameters.relax.volume
del init_relax_parameters.relax.positions
del init_relax_parameters.relax.shape
massager = ParametersMassage(None, init_relax_parameters)
assert massager.exit_code is None
parameters = massager.parameters
assert parameters == AttributeDict()
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_smearing_parameters():
"""Test smearing parameters."""
parameters = AttributeDict()
parameters.smearing = AttributeDict()
parameters.smearing.gaussian = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.ismear == 0
parameters.smearing.gaussian = False
parameters.smearing.fermi = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.ismear == -1
parameters.smearing.fermi = False
parameters.smearing.tetra = True
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.ismear == -5
parameters.smearing.tetra = False
parameters.smearing.mp = 4
massager = ParametersMassage(None, parameters)
assert massager.exit_code is None
assert massager.parameters.ismear == 4
def init_inputs(self):
"""Make sure all the required inputs are there and valid, create input dictionary for calculation."""
self.ctx.inputs = AttributeDict()
# Set the code
self.ctx.inputs.code = self.inputs.code
# Set the structure (poscar)
self.ctx.inputs.structure = self.inputs.structure
# Set the kpoints (kpoints)
self.ctx.inputs.kpoints = self.inputs.kpoints
# Perform inputs massage to accommodate generalization in higher lying workchains
# and set parameters
parameters_massager = ParametersMassage(self, self.inputs.parameters)
# Check exit codes from the parameter massager and set it if it exists
if parameters_massager.exit_code is not None:
return parameters_massager.exit_code
self.ctx.inputs.parameters = parameters_massager.parameters
# Set settings
if 'settings' in self.inputs:
self.ctx.inputs.settings = self.inputs.settings
# Set options
# Options is very special, not storable and should be
# wrapped in the metadata dictionary, which is also not storable
# and should contain an entry for options
if 'options' in self.inputs:
options = {}
options.update(self.inputs.options)
self.ctx.inputs.metadata = {}
self.ctx.inputs.metadata['options'] = options
# Override the parser name if it is supplied by the user.
parser_name = self.ctx.inputs.metadata['options'].get(
'parser_name')
if parser_name:
self.ctx.inputs.metadata['options'][
'parser_name'] = parser_name
# Set MPI to True, unless the user specifies otherwise
withmpi = self.ctx.inputs.metadata['options'].get('withmpi', True)
self.ctx.inputs.metadata['options']['withmpi'] = withmpi
# Verify and set potentials (potcar)
if not self.inputs.potential_family.value:
self.report(
'An empty string for the potential family name was detected.') # pylint: disable=not-callable
return self.exit_codes.ERROR_NO_POTENTIAL_FAMILY_NAME # pylint: disable=no-member
try:
self.ctx.inputs.potential = get_data_class(
'vasp.potcar').get_potcars_from_structure(
structure=self.inputs.structure,
family_name=self.inputs.potential_family.value,
mapping=self.inputs.potential_mapping.get_dict())
except ValueError as err:
return compose_exit_code(
self.exit_codes.ERROR_POTENTIAL_VALUE_ERROR.status, str(err)) # pylint: disable=no-member
except NotExistent as err:
return compose_exit_code(
self.exit_codes.ERROR_POTENTIAL_DO_NOT_EXIST.status, str(err)) # pylint: disable=no-member
try:
self._verbose = self.inputs.verbose.value
except AttributeError:
pass
# Set the charge density (chgcar)
if 'chgcar' in self.inputs:
self.ctx.inputs.charge_density = self.inputs.chgcar
# Set the wave functions (wavecar)
if 'wavecar' in self.inputs:
self.ctx.inputs.wavefunctions = self.inputs.wavecar
return self.exit_codes.NO_ERROR # pylint: disable=no-member
def test_catch_invalid_tags(init_relax_parameters, init_simple_workchain):
init_relax_parameters.vasp = AttributeDict()
mock_workchain = init_simple_workchain
init_relax_parameters.vasp.smear = 1 # This is an invalid tag
massager = ParametersMassage(mock_workchain, init_relax_parameters)
assert massager.exit_code is not None
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)