diff --git a/aiida_quantumespresso/workflows/protocols/pw/base.yaml b/aiida_quantumespresso/workflows/protocols/pw/base.yaml index 0b3ce8041..81219e511 100644 --- a/aiida_quantumespresso/workflows/protocols/pw/base.yaml +++ b/aiida_quantumespresso/workflows/protocols/pw/base.yaml @@ -5,14 +5,14 @@ default_inputs: meta_parameters: conv_thr_per_atom: 0.2e-9 etot_conv_thr_per_atom: 1.e-5 - metadata: - options: - resources: - num_machines: 1 - max_wallclock_seconds: 43200 # Twelve hours - withmpi: True pseudo_family: 'SSSP/1.1/PBE/efficiency' pw: + metadata: + options: + resources: + num_machines: 1 + max_wallclock_seconds: 43200 # Twelve hours + withmpi: True parameters: CONTROL: calculation: scf diff --git a/aiida_quantumespresso/workflows/pw/base.py b/aiida_quantumespresso/workflows/pw/base.py index 9d78c4999..953a1ad9a 100644 --- a/aiida_quantumespresso/workflows/pw/base.py +++ b/aiida_quantumespresso/workflows/pw/base.py @@ -199,7 +199,9 @@ def get_builder_from_protocol( builder.pw['pseudos'] = pseudo_family.get_pseudos(structure=structure) # pylint: disable=no-member builder.pw['structure'] = structure # pylint: disable=no-member builder.pw['parameters'] = orm.Dict(dict=parameters) # pylint: disable=no-member - builder.pw['metadata'] = inputs['metadata'] # pylint: disable=no-member + builder.pw['metadata'] = inputs['pw']['metadata'] # pylint: disable=no-member + if 'parallelization' in inputs['pw']: + builder.pw['parallelization'] = orm.Dict(dict=inputs['pw']['parallelization']) builder.clean_workdir = orm.Bool(inputs['clean_workdir']) builder.kpoints_distance = orm.Float(inputs['kpoints_distance']) builder.kpoints_force_parity = orm.Bool(inputs['kpoints_force_parity'])