Fix: Set common inputs to non_db (#339)

Due to the updates in version 2.6 of `aiida-core`, the `to_aiida_type`
serializer is used as a default. Therefore, the validation fails for the
inputs defined in the common interfaces, as those are typically defined
as Python datatypes. Since these inputs are anyway not stored in the 
database, we fix it by explicitly setting `non_db = True` for those inputs.

Author: t-reents

src/aiida_common_workflows/cli/options.py

@@ -107,7 +107,7 @@ def convert(self, value, param, ctx):
 
         duplicate = (
             QueryBuilder()
-            .append(StructureData, filters={'extras._aiida_hash': structure.base.caching._get_hash()})
+            .append(StructureData, filters={'extras._aiida_hash': structure.base.caching._compute_hash()})
             .first()
         )
 

src/aiida_common_workflows/workflows/bands/generator.py

@@ -52,6 +52,7 @@ def define(cls, spec):
         spec.input(
             'engines.bands.options',
             valid_type=dict,
+            non_db=True,
             required=False,
             help='Options for the bands calculation jobs.',
         )

src/aiida_common_workflows/workflows/relax/castep/generator.py

@@ -46,12 +46,8 @@ def define(cls, spec):
         The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
         """
         super().define(spec)
-        spec.input(
-            'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1', 'verification-PBE-v1-a0')),
-            default='moderate',
-            help='The protocol to use for the automated input generation. This value indicates the level of precision '
-            'of the results and computational cost that the input parameters will be selected for.',
+        spec.inputs['protocol'].valid_type = ChoiceType(
+            ('fast', 'moderate', 'precise', 'verification-PBE-v1', 'verification-PBE-v1-a0')
         )
         spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR, SpinType.NON_COLLINEAR))
         spec.inputs['relax_type'].valid_type = ChoiceType(tuple(RelaxType))

src/aiida_common_workflows/workflows/relax/cp2k/generator.py

@@ -157,12 +157,8 @@ def define(cls, spec):
         The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
         """
         super().define(spec)
-        spec.input(
-            'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1', 'verification-PBE-v1-sirius')),
-            default='moderate',
-            help='The protocol to use for the automated input generation. This value indicates the level of precision '
-            'of the results and computational cost that the input parameters will be selected for.',
+        spec.inputs['protocol'].valid_type = ChoiceType(
+            ('fast', 'moderate', 'precise', 'verification-PBE-v1', 'verification-PBE-v1-sirius')
         )
         spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR))
         spec.inputs['relax_type'].valid_type = ChoiceType(

src/aiida_common_workflows/workflows/relax/fleur/generator.py

@@ -57,7 +57,7 @@ def define(cls, spec):
             ('fast', 'moderate', 'precise', 'oxides_validation', 'verification-PBE-v1')
         )
         spec.input('engines.inpgen.code', valid_type=orm.Code, serializer=orm.load_code)
-        spec.input('engines.inpgen.options', valid_type=dict, required=False)
+        spec.input('engines.inpgen.options', non_db=True, valid_type=dict, required=False)
         spec.inputs['engines']['relax']['code'].valid_type = CodeType('fleur.fleur')
         spec.inputs['engines']['inpgen']['code'].valid_type = CodeType('fleur.inpgen')
 

src/aiida_common_workflows/workflows/relax/generator.py

@@ -33,6 +33,7 @@ def define(cls, spec):
             'protocol',
             valid_type=ChoiceType(('fast', 'moderate', 'precise')),
             default='moderate',
+            non_db=True,
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',
         )
@@ -61,6 +62,7 @@ def define(cls, spec):
             'magnetization_per_site',
             valid_type=list,
             required=False,
+            non_db=True,
             help='The initial magnetization of the system. Should be a list of floats, where each float represents the '
             'spin polarization in units of electrons, meaning the difference between spin up and spin down '
             'electrons, for the site. This also corresponds to the magnetization of the site in Bohr magnetons '
@@ -70,19 +72,22 @@ def define(cls, spec):
             'threshold_forces',
             valid_type=float,
             required=False,
+            non_db=True,
             help='A real positive number indicating the target threshold for the forces in eV/Å. If not specified, '
             'the protocol specification will select an appropriate value.',
         )
         spec.input(
             'threshold_stress',
             valid_type=float,
             required=False,
+            non_db=True,
             help='A real positive number indicating the target threshold for the stress in eV/Å^3. If not specified, '
             'the protocol specification will select an appropriate value.',
         )
         spec.input(
             'reference_workchain',
             valid_type=orm.WorkChainNode,
+            non_db=True,
             required=False,
             help='The node of a previously completed process of the same type whose inputs should be taken into '
             'account when generating inputs. This is important for particular workflows where certain inputs have '
@@ -106,5 +111,6 @@ def define(cls, spec):
             'engines.relax.options',
             valid_type=dict,
             required=False,
+            non_db=True,
             help='Options for the geometry optimization calculation jobs.',
         )

tests/conftest.py

@@ -87,7 +87,7 @@ def define(cls, spec):
 
                 if inputs_dict is not None:
                     for k, val in inputs_dict.items():
-                        spec.input(k, valid_type=val)
+                        spec.input(k, valid_type=val, non_db=True)
 
             def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
                 builder = self.process_class.get_builder()