BasePwCpInputGenerator: Improve parameters input validation

aiida_quantumespresso/calculations/__init__.py

@@ -8,12 +8,12 @@
 from functools import partial
 from types import MappingProxyType
 
+from qe_tools.converters import get_parameters_from_cell
 from aiida import orm
 from aiida.common import datastructures, exceptions
 from aiida.common.lang import classproperty
 from aiida.common.warnings import AiidaDeprecationWarning
 from aiida.plugins import DataFactory
-from qe_tools.converters import get_parameters_from_cell
 
 from aiida_quantumespresso.utils.convert import convert_input_to_namelist_entry
 from .base import CalcJob
@@ -115,7 +115,8 @@ def define(cls, spec):
         spec.input('structure', valid_type=orm.StructureData,
             help='The input structure.')
         spec.input('parameters', valid_type=orm.Dict,
-            help='The input parameters that are to be used to construct the input file.')
+            help='The input parameters that are to be used to construct the input file.',
+            validator=cls.validate_parameters)
         spec.input('settings', valid_type=orm.Dict, required=False,
             help='Optional parameters to affect the way the calculation job and the parsing are performed.')
         spec.input('parent_folder', valid_type=orm.RemoteData, required=False,
@@ -152,6 +153,11 @@ def _validate_parallelization(cls, value, port_namespace):  # pylint: disable=un
             if invalid_values:
                 return f'Parallelization values must be integers; got invalid values {invalid_values}.'
 
+    @staticmethod
+    def validate_parameters(value, _):
+        """Validate the input parameters of the pw.x calculation."""
+        raise NotImplementedError
+
     def prepare_for_submission(self, folder):
         """Create the input files from the input nodes passed to this instance of the `CalcJob`.
 
@@ -442,11 +448,8 @@ def _generate_PWCPinputdata(cls, parameters, settings, pseudos, structure, kpoin
             pseudo = pseudos[kind.name]
             if kind.is_alloy or kind.has_vacancies:
                 raise exceptions.InputValidationError(
-                    "Kind '{}' is an alloy or has "
-                    'vacancies. This is not allowed for pw.x input structures.'
-                    ''.format(kind.name)
+                    f'Kind `{kind.name}` is an alloy or has vacancies. This is not allowed for `pw.x` input structures.'
                 )
-
             try:
                 # If it is the same pseudopotential file, use the same filename
                 filename = pseudo_filenames[pseudo.pk]

aiida_quantumespresso/calculations/cp.py

@@ -15,6 +15,9 @@
 TODO: all a lot of logger.debug stuff
 """
 import os
+import pathlib
+import yaml
+import jsonschema
 
 from aiida import orm
 from aiida.common.lang import classproperty
@@ -159,6 +162,15 @@ def define(cls, spec):
             message='The required trajectory data could not be read.')
         # yapf: enable
 
+    @staticmethod
+    def validate_parameters(value, _):
+        """Validate the input parameters of the pw.x calculation."""
+
+        with (pathlib.Path(__file__).resolve().parent / 'schemas' / 'cp' / 'parameters.yaml').open() as handle:
+            parameters_schema = yaml.safe_load(handle)
+
+        jsonschema.validate(value.get_dict(), parameters_schema)
+
     @staticmethod
     def _generate_PWCP_input_tail(*args, **kwargs):
         """Parse CP specific input parameters."""