PwCalculation: Fix calling input validation of base class

The `PwCalculation` overrides the top-level input namespace validator with the `validate_inputs` classmethod. It properly calls the super to call the validation of the `CalcJob` base class, however, that class doesn't use that class method for the validation, but rather uses the `validate_calc_job` function.
aiidateam · Sep 3, 2023 · 17e173f · 17e173f
1 parent d4e6681
commit 17e173f
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diff --git a/src/aiida_quantumespresso/calculations/pw.py b/src/aiida_quantumespresso/calculations/pw.py
@@ -179,8 +179,15 @@ def validate_inputs(cls, value, port_namespace):
  the ``parent_folder`` input at a later step in the outline. To avoid raising any warnings, such a work chain
  must exclude the ``parent_folder`` port when exposing the inputs of the ``PwCalculation``.
  """
+ from aiida.engine.processes.calcjobs.calcjob import validate_calc_job
+
  result = super().validate_inputs(value, port_namespace)
 
+ if result is not None:
+ return result
+
+ result = validate_calc_job(value, port_namespace)
+
  if result is not None:
  return result
 

diff --git a/tests/workflows/protocols/pw/test_bands/test_default.yml b/tests/workflows/protocols/pw/test_bands/test_default.yml
@@ -6,6 +6,7 @@ bands:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:
@@ -45,6 +46,7 @@ relax:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CELL:
@@ -82,6 +84,7 @@ scf:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:

diff --git a/tests/workflows/protocols/pw/test_relax/test_default.yml b/tests/workflows/protocols/pw/test_relax/test_default.yml
@@ -8,6 +8,7 @@ base:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CELL:
@@ -42,6 +43,7 @@ base_final_scf:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:

diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml
@@ -20,6 +20,7 @@ nscf:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:
@@ -61,6 +62,7 @@ scf:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:

diff --git a/tests/workflows/protocols/xspectra/test_core/test_default.yml b/tests/workflows/protocols/xspectra/test_core/test_default.yml
@@ -26,6 +26,7 @@ scf:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:

diff --git a/tests/workflows/protocols/xspectra/test_crystal/test_default.yml b/tests/workflows/protocols/xspectra/test_crystal/test_default.yml
@@ -14,6 +14,7 @@ core:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CONTROL:
@@ -85,6 +86,7 @@ relax:
  max_wallclock_seconds: 43200
  resources:
  num_machines: 1
+ num_mpiprocs_per_machine: 1
  withmpi: true
  parameters:
  CELL: