PwCalculation: refactor parent_folder validation

src/aiida_quantumespresso/calculations/pw.py

@@ -176,12 +176,30 @@ def define(cls, spec):
  'is `False` and/or `electron_maxstep` is 0.')
  # yapf: enable
 
- @staticmethod
- def validate_inputs_base(value, _):
- """Validate the top level namespace."""
+ @classmethod
+ def validate_inputs(cls, value, port_namespace):
+ """Validate the top level namespace.
+
+ Check that the restart input parameters are set correctly. In case of 'nscf' and 'bands' calculations, this
+ means ``parent_folder`` is provided. For other calculations, if the ``parent_folder`` is provided, the restart
+ settings must be set to use some of the outputs.
+
+ Note that the validator will only check the logic in case the ``parent_folder`` is a port in the
+ ``port_namespace``. This is because the ``PwCalculation`` can be wrapped inside a work chain that only provides
+ the ``parent_folder`` input at a later step in the outline. To avoid raising any warnings, such a work chain
+ must exclude the ``parent_folder`` port when exposing the inputs of the ``PwCalculation``.
+ """
+ result = super().validate_inputs(value, port_namespace)
+
+ if result is not None:
+ return result
+
  parameters = value['parameters'].get_dict()
  calculation_type = parameters.get('CONTROL', {}).get('calculation', 'scf')
 
+ if 'parent_folder' not in port_namespace:
+ return
+
  # If a `parent_folder` input is provided, make sure the inputs are set to restart
  if 'parent_folder' in value and calculation_type not in ('nscf', 'bands'):
  if not any([
@@ -198,39 +216,14 @@ def validate_inputs_base(value, _):
  " parameters['ELECTRONS']['startingwfc'] = 'file'\n"
  )
 
- @classmethod
- def validate_inputs(cls, value, port_namespace):
- """Validate the top level namespace.
-
- Check that the restart input parameters are set correctly. In case of 'nscf' and 'bands' calculations, this
- means ``parent_folder`` is provided. For other calculations, if the ``parent_folder`` is provided, the restart
- settings must be set to use some of the outputs.
-
- Note that the validator is split in two methods: ``validate_inputs`` and ``validate_inputs_base``. This is to
- facilitate work chains that wrap this calculation that will provide the ``parent_folder`` themselves and so do
- not require the user to provide it at launch of the work chain. This will fail because of the validation in this
- validator, however, which is why the rest of the logic is moved to ``validate_inputs_base``. The wrapping work
- chain can change the ``validate_input`` validator for ``validate_inputs_base`` thereby allowing the parent
- folder to be defined during the work chains runtime, while still keep the rest of the namespace validation.
- """
- result = super().validate_inputs(value, port_namespace)
-
- if result is not None:
- return result
-
- parameters = value['parameters'].get_dict()
- calculation_type = parameters.get('CONTROL', {}).get('calculation', 'scf')
-
  if calculation_type in ('nscf', 'bands'):
  if 'parent_folder' not in value:
  warnings.warn(
  f'`parent_folder` not provided for `{calculation_type}` calculation. For work chains wrapping this '
- 'calculation, you can disable this warning by setting the validator of the `PwCalculation` port to '
- '`PwCalculation.validate_inputs_base`.'
+ 'calculation, you can disable this warning by excluding the `parent_folder` when exposing the '
+ 'inputs of the `PwCalculation`.'
  )
 
- return cls.validate_inputs_base(value, port_namespace)
-
  @classproperty
  def filename_input_hubbard_parameters(cls):
  """Return the relative file name of the file containing the Hubbard parameters.

src/aiida_quantumespresso/workflows/pdos.py

@@ -52,7 +52,6 @@
 from aiida.orm.nodes.data.base import to_aiida_type
 import jsonschema
 
-from aiida_quantumespresso.calculations.pw import PwCalculation
 from aiida_quantumespresso.utils.mapping import prepare_process_inputs
 
 from .protocols.utils import ProtocolMixin
@@ -242,13 +241,12 @@ def define(cls, spec):
  spec.expose_inputs(
  PwBaseWorkChain,
  namespace='nscf',
- exclude=('clean_workdir', 'pw.structure'),
+ exclude=('clean_workdir', 'pw.structure', 'pw.parent_folder'),
  namespace_options={
  'help': 'Inputs for the `PwBaseWorkChain` of the `nscf` calculation.',
  'validator': validate_nscf
  }
  )
- spec.inputs['nscf']['pw'].validator = PwCalculation.validate_inputs_base
  spec.expose_inputs(
  DosCalculation,
  namespace='dos',

src/aiida_quantumespresso/workflows/pw/bands.py

@@ -5,7 +5,6 @@
 from aiida.engine import ToContext, WorkChain, if_
 
 from aiida_quantumespresso.calculations.functions.seekpath_structure_analysis import seekpath_structure_analysis
-from aiida_quantumespresso.calculations.pw import PwCalculation
 from aiida_quantumespresso.utils.mapping import prepare_process_inputs
 from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
 from aiida_quantumespresso.workflows.pw.relax import PwRelaxWorkChain
@@ -60,7 +59,7 @@ def define(cls, spec):
  exclude=('clean_workdir', 'pw.structure'),
  namespace_options={'help': 'Inputs for the `PwBaseWorkChain` for the SCF calculation.'})
  spec.expose_inputs(PwBaseWorkChain, namespace='bands',
- exclude=('clean_workdir', 'pw.structure', 'pw.kpoints', 'pw.kpoints_distance'),
+ exclude=('clean_workdir', 'pw.structure', 'pw.kpoints', 'pw.kpoints_distance', 'pw.parent_folder'),
  namespace_options={'help': 'Inputs for the `PwBaseWorkChain` for the BANDS calculation.'})
  spec.input('structure', valid_type=orm.StructureData, help='The inputs structure.')
  spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
@@ -71,7 +70,7 @@ def define(cls, spec):
  help='Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`.')
  spec.input('bands_kpoints_distance', valid_type=orm.Float, required=False,
  help='Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`.')
- spec.inputs['bands']['pw'].validator = PwCalculation.validate_inputs_base
+
  spec.inputs.validator = validate_inputs
  spec.outline(
  cls.setup,