PwBaseWorkChain: deprecate the pseudo_family input

aiida_quantumespresso/utils/pseudopotential.py

@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 """Utilities for pseudo potentials."""
+import warnings
+from aiida.common.warnings import AiidaDeprecationWarning
 from aiida.orm.nodes.data.upf import UpfData, get_pseudos_from_structure
 
 
@@ -26,6 +28,8 @@ def validate_and_prepare_pseudos_inputs(structure, pseudos=None, pseudo_family=N
  """
  from aiida.orm import Str
 
+ warnings.warn('this function is deprecated and will be removed in `v4.0.0`.', AiidaDeprecationWarning)
+
  if pseudos and pseudo_family:
  raise ValueError('you cannot specify both "pseudos" and "pseudo_family"')
  elif pseudos is None and pseudo_family is None:
@@ -55,6 +59,8 @@ def get_pseudos_of_calc(calc):
  """
  from aiida.common.links import LinkType
 
+ warnings.warn('this function is deprecated and will be removed in `v4.0.0`.', AiidaDeprecationWarning)
+
  pseudos = {}
  # I create here a dictionary that associates each kind name to a pseudo
  inputs = calc.get_incoming(link_type=LinkType.INPUT_CALC)
@@ -89,6 +95,8 @@ def get_pseudos_from_dict(structure, pseudos_uuids):
  from aiida.common import NotExistent
  from aiida.orm import load_node
 
+ warnings.warn('this function is deprecated and will be removed in `v4.0.0`.', AiidaDeprecationWarning)
+
  pseudo_list = {}
  for kind in structure.kinds:
  symbol = kind.symbol

aiida_quantumespresso/workflows/pw/base.py

@@ -15,6 +15,14 @@
 PwCalculation = CalculationFactory('quantumespresso.pw')
 
 
+def validate_pseudo_family(value, _):
+ """Validate the `pseudo_family` input."""
+ if value is not None:
+ import warnings
+ from aiida.common.warnings import AiidaDeprecationWarning
+ warnings.warn('`pseudo_family` is deprecated, use `pw.pseudos` instead.', AiidaDeprecationWarning)
+
+
 class PwBaseWorkChain(BaseRestartWorkChain):
  """Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."""
 
@@ -48,10 +56,10 @@ def define(cls, spec):
  help='Optional input when constructing the k-points based on a desired `kpoints_distance`. Setting this to '
  '`True` will force the k-point mesh to have an even number of points along each lattice vector except '
  'for any non-periodic directions.')
- spec.input('pseudo_family', valid_type=orm.Str, required=False,
- help='An alternative to specifying the pseudo potentials manually in `pseudos`: one can specify the name '
- 'of an existing pseudo potential family and the work chain will generate the pseudos automatically '
- 'based on the input structure.')
+ spec.input('pseudo_family', valid_type=orm.Str, required=False, validator=validate_pseudo_family,
+ help='[Deprecated: use `pw.pseudos` instead] An alternative to specifying the pseudo potentials manually in'
+ ' `pseudos`: one can specify the name of an existing pseudo potential family and the work chain will '
+ 'generate the pseudos automatically based on the input structure.')
  spec.input('automatic_parallelization', valid_type=orm.Dict, required=False,
  help='When defined, the work chain will first launch an initialization calculation to determine the '
  'dimensions of the problem, and based on this it will try to set optimal parallelization flags.')