diff --git a/src/aiida_quantumespresso/calculations/pw.py b/src/aiida_quantumespresso/calculations/pw.py index 6a2b420f1..71720b9f3 100644 --- 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 index 7883f8588..f3ab01bde 100644 --- 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 index 8182ec2b2..10ad26638 100644 --- 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 index a81e81376..ac1c27ad6 100644 --- 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 index 52f1dd42f..982fac60f 100644 --- 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 index 0b1b868db..ee0c5bc9b 100644 --- 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: