Move CalcJob spec validator to corresponding namespaces

aiida/calculations/plugins/arithmetic/add.py

@@ -20,9 +20,9 @@ class ArithmeticAddCalculation(CalcJob):
     @classmethod
     def define(cls, spec):
         super().define(spec)
-        spec.input('metadata.options.input_filename', valid_type=str, default='aiida.in', non_db=True)
-        spec.input('metadata.options.output_filename', valid_type=str, default='aiida.out', non_db=True)
-        spec.input('metadata.options.parser_name', valid_type=str, default='arithmetic.add', non_db=True)
+        spec.inputs['metadata']['options']['parser_name'].default = 'arithmetic.add'
+        spec.inputs['metadata']['options']['input_filename'].default = 'aiida.in'
+        spec.inputs['metadata']['options']['output_filename'].default = 'aiida.out'
         spec.input('x', valid_type=(orm.Int, orm.Float), help='The left operand.')
         spec.input('y', valid_type=(orm.Int, orm.Float), help='The right operand.')
         spec.output('sum', valid_type=(orm.Int, orm.Float), help='The sum of the left and right operand.')

aiida/calculations/plugins/templatereplacer.py

@@ -63,8 +63,7 @@ class TemplatereplacerCalculation(CalcJob):
     def define(cls, spec):
         # yapf: disable
         super().define(spec)
-        spec.input('metadata.options.parser_name', valid_type=str, default='templatereplacer.doubler',
-            non_db=True)
+        spec.inputs['metadata']['options']['parser_name'].default = 'templatereplacer.doubler'
         spec.input('template', valid_type=orm.Dict,
             help='A template for the input file.')
         spec.input('parameters', valid_type=orm.Dict, required=False,

aiida/engine/processes/calcjobs/calcjob.py

@@ -24,24 +24,27 @@
 __all__ = ('CalcJob',)
 
 
-def validate_calc_job(inputs):
+def validate_calc_job(inputs, ctx):
     """Validate the entire set of inputs passed to the `CalcJob` constructor.
 
     Reasons that will cause this validation to raise an `InputValidationError`:
 
      * No `Computer` has been specified, neither directly in `metadata.computer` nor indirectly through the `Code` input
      * The specified computer is not stored
      * The `Computer` specified in `metadata.computer` is not the same as that of the specified `Code`
-     * The `metadata.options.parser_name` does not correspond to a loadable `Parser` class.
-     * The `metadata.options.resources` are invalid for the `Scheduler` of the specified `Computer`.
 
     :raises `~aiida.common.exceptions.InputValidationError`: if inputs are invalid
     """
-    from aiida.plugins import ParserFactory
+    try:
+        ctx.get_port('code')
+        ctx.get_port('metadata.computer')
+    except ValueError:
+        # If the namespace no longer contains the `code` or `metadata.computer` ports we skip validation
+        return
 
-    code = inputs['code']
+    code = inputs.get('code', None)
     computer_from_code = code.computer
-    computer_from_metadata = inputs['metadata'].get('computer', None)
+    computer_from_metadata = inputs.get('metadata', {}).get('computer', None)
 
     if not computer_from_code and not computer_from_metadata:
         raise exceptions.InputValidationError('no computer has been specified in `metadata.computer` nor via `code`.')
@@ -60,31 +63,32 @@ def validate_calc_job(inputs):
             )
         )
 
-    # At this point at least one computer is defined and if both they are the same so we just pick one
-    computer = computer_from_metadata if computer_from_metadata else computer_from_code
 
-    options = inputs['metadata'].get('options', {})
-    parser_name = options.get('parser_name', None)
-    resources = options.get('resources', None)
+def validate_parser(parser_name, ctx):
+    """Validate the parser.
+
+    :raises InputValidationError: if the parser name does not correspond to a loadable `Parser` class.
+    """
+    from aiida.plugins import ParserFactory
 
-    if parser_name is not None:
+    if parser_name is not plumpy.UNSPECIFIED:
         try:
             ParserFactory(parser_name)
         except exceptions.EntryPointError as exception:
             raise exceptions.InputValidationError('invalid parser specified: {}'.format(exception))
 
-    scheduler = computer.get_scheduler()  # pylint: disable=no-member
-    def_cpus_machine = computer.get_default_mpiprocs_per_machine()  # pylint: disable=no-member
 
-    if def_cpus_machine is not None:
-        resources['default_mpiprocs_per_machine'] = def_cpus_machine
+def validate_resources(resources, ctx):
+    """Validate the resources.
 
-    try:
-        scheduler.create_job_resource(**resources)
-    except (TypeError, ValueError) as exception:
-        raise exceptions.InputValidationError(
-            'invalid resources for the scheduler of the specified computer<{}>: {}'.format(computer, exception)
-        )
+    :raises InputValidationError: if `num_machines` is not specified or is not an integer.
+    """
+    if resources is not plumpy.UNSPECIFIED:
+        if 'num_machines' not in resources:
+            raise exceptions.InputValidationError('the `resources` input has to at least include `num_machines`.')
+
+        if not isinstance(resources['num_machines'], int):
+            raise exceptions.InputValidationError('the input `resources.num_machines` shoud be an integer.')
 
 
 class CalcJob(Process):
@@ -125,7 +129,7 @@ def define(cls, spec):
             help='Filename to which the content of stdout of the scheduler will be written.')
         spec.input('metadata.options.scheduler_stderr', valid_type=str, default='_scheduler-stderr.txt',
             help='Filename to which the content of stderr of the scheduler will be written.')
-        spec.input('metadata.options.resources', valid_type=dict, required=True,
+        spec.input('metadata.options.resources', valid_type=dict, required=True, validator=validate_resources,
             help='Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, '
                  'cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the '
                  'scheduler for more details.')
@@ -161,7 +165,7 @@ def define(cls, spec):
         spec.input('metadata.options.append_text', valid_type=str, default='',
             help='Set the calculation-specific append text, which is going to be appended in the scheduler-job '
                  'script, just after the code execution',)
-        spec.input('metadata.options.parser_name', valid_type=str, required=False,
+        spec.input('metadata.options.parser_name', valid_type=str, required=False, validator=validate_parser,
             help='Set a string for the output parser. Can be None if no output plugin is available or needed')
 
         spec.output('remote_folder', valid_type=orm.RemoteData,

docs/requirements_for_rtd.txt

@@ -23,7 +23,7 @@ paramiko~=2.6
 pg8000~=1.13
 pgtest~=1.3,>=1.3.1
 pika~=1.1
-plumpy~=0.14.3
+plumpy~=0.14.5
 psutil~=5.6
 psycopg2-binary~=2.8,>=2.8.3
 pyblake2~=1.1; python_version<'3.6'
@@ -36,7 +36,7 @@ pytest~=5.3
 python-dateutil~=2.8
 python-memcached~=1.59
 pytz~=2019.3
-pyyaml~=5.1
+pyyaml~=5.1.2
 reentry~=1.3
 seekpath~=1.9,>=1.9.3
 simplejson~=3.16

environment.yml

@@ -22,12 +22,12 @@ dependencies:
 - numpy~=1.17,<1.18
 - paramiko~=2.6
 - pika~=1.1
-- plumpy~=0.14.3
+- plumpy~=0.14.5
 - psutil~=5.6
 - psycopg2~=2.8,>=2.8.3
 - python-dateutil~=2.8
 - pytz~=2019.3
-- pyyaml~=5.1
+- pyyaml~=5.1.2
 - reentry~=1.3
 - simplejson~=3.16
 - sqlalchemy-utils~=0.34.2

setup.json

@@ -36,13 +36,13 @@
     "numpy~=1.17,<1.18",
     "paramiko~=2.6",
     "pika~=1.1",
-    "plumpy~=0.14.3",
+    "plumpy~=0.14.5",
     "psutil~=5.6",
     "psycopg2-binary~=2.8,>=2.8.3",
     "pyblake2~=1.1; python_version<'3.6'",
     "python-dateutil~=2.8",
     "pytz~=2019.3",
-    "pyyaml~=5.1",
+    "pyyaml~=5.1.2",
     "reentry~=1.3",
     "simplejson~=3.16",
     "sqlalchemy-utils~=0.34.2",