Adressing review comments: Improved error handling and fixing of small bugs

Author: t-reents

src/aiida_common_workflows/workflows/em.py

@@ -6,7 +6,7 @@
 from aiida.engine import WorkChain, append_
 from aiida.plugins import WorkflowFactory
 
-from aiida_common_workflows.workflows.relax.generator import ElectronicType, RelaxType, SpinType
+from aiida_common_workflows.workflows.relax.generator import ElectronicType, OptionalRelaxFeatures, RelaxType, SpinType
 from aiida_common_workflows.workflows.relax.workchain import CommonRelaxWorkChain
 
 
@@ -17,6 +17,12 @@ def validate_inputs(value, _):
     process_class = WorkflowFactory(value['sub_process_class'])
     generator = process_class.get_input_generator()
 
+    if not generator.supports_feature(OptionalRelaxFeatures.FIXED_MAGNETIZATION):
+        return (
+            f'The `{value["sub_process_class"]}` plugin does not support the '
+            f'`{OptionalRelaxFeatures.FIXED_MAGNETIZATION}` optional feature required for this workflow.'
+        )
+
     try:
         generator.get_builder(structure=value['structure'], **value['generator_inputs'])
     except Exception as exc:
@@ -74,18 +80,14 @@ def define(cls, spec):
             help='The type of spin for the calculation.')
         spec.input('generator_inputs.electronic_type', valid_type=(ElectronicType, str), required=False, non_db=True,
             help='The type of electronics (insulator/metal) for the calculation.')
-        spec.input(
-            'generator_inputs.fixed_total_cell_magnetization', valid_type=(list, tuple),
-            required=False, non_db=True,
-            help='List containing the total magnetizations per cell to be calculated.'
-            )
         spec.input('generator_inputs.threshold_forces', valid_type=float, required=False, non_db=True,
             help='Target threshold for the forces in eV/Å.')
         spec.input('generator_inputs.threshold_stress', valid_type=float, required=False, non_db=True,
             help='Target threshold for the stress in eV/Å^3.')
         spec.input_namespace('sub_process', dynamic=True, populate_defaults=False)
         spec.input('sub_process_class', non_db=True, validator=validate_sub_process_class)
         spec.inputs.validator = validate_inputs
+
         spec.outline(
             cls.run_em,
             cls.inspect_em,

src/aiida_common_workflows/workflows/eos.py

@@ -16,18 +16,6 @@ def validate_inputs(value, _):
         if 'scale_count' not in value or 'scale_increment' not in value:
             return 'neither `scale_factors` nor the pair of `scale_count` and `scale_increment` were defined.'
 
-    # Validate mutual exclusivity of magnetization inputs.
-    if 'generator_inputs' in value:
-        gen_inputs = value['generator_inputs']
-        if (
-            gen_inputs.get('magnetization_per_site') is not None
-            and gen_inputs.get('fixed_total_cell_magnetization') is not None
-        ):
-            return (
-                'the inputs `generator_inputs.magnetization_per_site` and '
-                '`generator_inputs.fixed_total_cell_magnetization` are mutually exclusive.'
-            )
-
     # Validate that the provided ``generator_inputs`` are valid for the associated input generator.
     process_class = WorkflowFactory(value['sub_process_class'])
     generator = process_class.get_input_generator()

src/aiida_common_workflows/workflows/relax/generator.py

@@ -11,6 +11,13 @@
 __all__ = ('CommonRelaxInputGenerator',)
 
 
+def validate_inputs(value, _):
+    """Validate the entire input namespace."""
+    # Validate mutual exclusivity of magnetization inputs.
+    if value.get('magnetization_per_site') is not None and value.get('fixed_total_cell_magnetization') is not None:
+        return 'the inputs `magnetization_per_site` and ' '`fixed_total_cell_magnetization` are mutually exclusive.'
+
+
 class OptionalRelaxFeatures(OptionalFeature):
     FIXED_MAGNETIZATION = 'fixed_total_cell_magnetization'
 
@@ -129,3 +136,5 @@ def define(cls, spec):
             non_db=True,
             help='Options for the geometry optimization calculation jobs.',
         )
+
+        spec.inputs.validator = validate_inputs