def test_vasp_parameter_override(init_relax_parameters):
"""Test of the override functionality works as intended."""
init_relax_parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
# Redefine to from 3 to 0.
init_relax_parameters[_DEFAULT_OVERRIDE_NAMESPACE].isif = 0
massager = ParametersMassage(init_relax_parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].isif == 0
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(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
assert parameters.isif == 5
def test_allowed_namespaces(init_relax_parameters):
"""Test if the massager raise exception if an unsupported namespace is supplied."""
init_relax_parameters.not_allowed_namespace = 0.1
matching_string = re.compile(
r'^The supplied namespace: not_allowed_namespace is not supported.$')
with pytest.raises(ValueError, match=matching_string):
_ = ParametersMassage(init_relax_parameters)
def test_relax_parameters_cutoff(init_relax_parameters):
"""Test no provided cutoff yields no set ediffg."""
del init_relax_parameters.relax.force_cutoff
massager = ParametersMassage(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
with pytest.raises(AttributeError):
_ = parameters.ediffg
def test_skip_parameters_validate(): # pylint: disable=invalid-name
"""Test that it is possibly to completely by-pass parameters checking."""
parameters = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE].not_valid = 200
massager = ParametersMassage(parameters, skip_parameters_validation=True)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].not_valid == 200
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(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
assert parameters == AttributeDict()
def test_pwcutoff_to_encut():
"""Test that the pwcutoff is converted to encut."""
parameters = AttributeDict()
parameters.electronic = AttributeDict()
parameters.electronic.pwcutoff = 200
massager = ParametersMassage(parameters)
assert massager.parameters[
_DEFAULT_OVERRIDE_NAMESPACE].encut == parameters.electronic.pwcutoff
def test_relax_parameters_all_set(init_relax_parameters):
"""Test all standard relaxation parameters are set."""
massager = ParametersMassage(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
assert parameters.ediffg == -0.01
assert parameters.ibrion == 2
assert parameters.nsw == 60
assert parameters.isif == 3
def test_relax_multiple_cutoffs(init_relax_parameters):
"""Test if the massager raise exception if both energy and force cutoff is supplied."""
init_relax_parameters.relax.energy_cutoff = 0.01
matching_string = re.compile(
r'^User supplied both a force and an energy cutoff for the relaxation. Please select.$'
)
with pytest.raises(ValueError, match=matching_string):
_ = ParametersMassage(init_relax_parameters)
def test_unsupported_fail_override():
"""Test that any supplied unsupported parameters in the regular parameters dictionary yield error."""
parameters = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE].not_valid = 200
matching_string = re.compile(
r'^The supplied key: not_valid is not a support VASP parameter.$')
with pytest.raises(ValueError, match=matching_string):
_ = ParametersMassage(parameters)
def test_catch_invalid_tags(init_relax_parameters):
"""Test to see if the massager accepts an invalid tag."""
init_relax_parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
init_relax_parameters[
_DEFAULT_OVERRIDE_NAMESPACE].smear = 1 # This is an invalid tag
matching_string = re.compile(
r'^The supplied key: smear is not a support VASP parameter.$')
with pytest.raises(ValueError, match=matching_string):
_ = ParametersMassage(init_relax_parameters)
def test_smearing_parameters():
"""Test smearing parameters."""
parameters = AttributeDict()
parameters.smearing = AttributeDict()
parameters.smearing.gaussian = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].ismear == 0
parameters.smearing.gaussian = False
parameters.smearing.fermi = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].ismear == -1
parameters.smearing.fermi = False
parameters.smearing.tetra = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].ismear == -5
parameters.smearing.tetra = False
parameters.smearing.mp = 4
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].ismear == 4
def test_parameters_override(init_relax_parameters):
"""Test what happens if we override a parameters."""
value = 1 # should from init_relax_parameters be 3, verified in test_relax_parameters_all_set
init_relax_parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
# Add this override to the incar namespace which is considered the override namespace before reaching
# ParameterMassager
init_relax_parameters[_DEFAULT_OVERRIDE_NAMESPACE].isif = value
massager = ParametersMassage(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
assert parameters.isif == value
def test_additional_override_namespaces(init_relax_parameters): # pylint: disable=invalid-name
"""Test that we can supply additional override namespaces and that they are unmodified in the massager."""
init_relax_parameters.myspace = AttributeDict({'myspaceparameter': 1})
init_relax_parameters.yourspace = AttributeDict({'yourspaceparameter': 1})
massager = ParametersMassage(init_relax_parameters,
settings=AttributeDict({
'additional_override_namespaces':
['myspace', 'yourspace']
}))
assert massager.parameters.myspace.myspaceparameter == 1
assert massager.parameters.yourspace.yourspaceparameter == 1
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_unsupported_parameters_in_unsupported_namespace(): # pylint: disable=invalid-name
"""Test that it is possibly to supply unsupported parameters in the incar namespace if the configuration is also
supplied."""
parameters = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE] = AttributeDict()
parameters[_DEFAULT_OVERRIDE_NAMESPACE].not_valid = 200
massager = ParametersMassage(parameters,
unsupported_parameters={
'not_valid': {
'default': 1.0,
'description': 'Something',
'type': float,
'values': [1.0, 2.0]
}
})
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].not_valid == 200
def test_relax_parameters_no_algo(init_relax_parameters):
"""Test no provided algo tag."""
del init_relax_parameters.relax.algo
massager = ParametersMassage(init_relax_parameters)
with pytest.raises(AttributeError):
_ = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].ibrion
def test_relax_parameters_pos_shape(init_relax_parameters):
"""Test position and shape relxation combinations."""
del init_relax_parameters.relax.volume
massager = ParametersMassage(init_relax_parameters)
parameters = massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE]
assert parameters.isif == 4
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(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 5
parameters.bands.decompose_wave = False
parameters.bands.decompose_bands = True
parameters.bands.decompose_auto = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 14
parameters.bands.decompose_auto = False
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 10
parameters.bands.lm = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 11
parameters.bands.phase = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 12
parameters.bands.lm = False
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].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(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 0
assert int(massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].rwigs[0]) == 2
parameters.bands.lm = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 1
parameters.bands.phase = True
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].lorbit == 2
parameters.bands.lm = False
massager = ParametersMassage(parameters)
assert massager.parameters[_DEFAULT_OVERRIDE_NAMESPACE].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(parameters)
def init_inputs(self): # pylint: disable=too-many-branches, too-many-statements
"""Make sure all the required inputs are there and valid, create input dictionary for calculation."""
self.ctx.inputs = AttributeDict()
self.ctx.inputs.parameters = self._init_parameters()
# 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
# Set settings
unsupported_parameters = None
skip_parameters_validation = False
if self.inputs.get('settings'):
self.ctx.inputs.settings = self.inputs.settings
# Also check if the user supplied additional tags that is not in the supported file.
settings_dict = self.ctx.inputs.settings.get_dict()
unsupported_parameters = settings_dict.get('unsupported_parameters', unsupported_parameters)
skip_parameters_validation = settings_dict.get('skip_parameters_validation', skip_parameters_validation)
# Perform inputs massage to accommodate generalization in higher lying workchains
# and set parameters.
try:
parameters_massager = ParametersMassage(self.ctx.inputs.parameters,
unsupported_parameters,
skip_parameters_validation=skip_parameters_validation)
except Exception as exception: # pylint: disable=broad-except
return self.exit_codes.ERROR_IN_PARAMETER_MASSAGER.format(exception=exception) # pylint: disable=no-member
try:
# Only set if they exists
# Set any INCAR tags
self.ctx.inputs.parameters = parameters_massager.parameters.incar
# Set any dynamics input (currently only for selective dynamics, e.g. custom write to POSCAR)
self.ctx.inputs.dynamics = parameters_massager.parameters.dynamics
# Here we could set additional override flags, but those are not relevant for this VASP plugin
except AttributeError:
pass
# 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 = {'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
# Make sure we also bring along any label and description set on the WorkChain to the CalcJob, it if does
# not exists, set to empty string.
if 'metadata' in self.inputs:
label = self.inputs.metadata.get('label', '')
description = self.inputs.metadata.get('description', '')
if 'metadata' not in self.ctx.inputs:
self.ctx.inputs.metadata = {}
self.ctx.inputs.metadata['label'] = label
self.ctx.inputs.metadata['description'] = description
# 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