Protocols: Add usage of metadata/paral. overrides

The `metadata` and `parallelization` inputs of the `PwCalculation`,
stored in the `pw` namespace of the `PwBaseWorkChain`, are not
(properly) used in the `get_builder_from_protocol()` method. Here we
make the following changes to correct this issue:

* Move the `metadata` inputs under `pw` in the base.yaml file.
* Correctly obtain the `metadata` from the inputs in the
`get_builder_from_protocol()` method of the `PwBaseWorkChain`.
* Check if there is `parallelization` input in the `pw` namespace of the
inputs, and if so add it to the builder in the
`get_builder_from_protocol()` method of the `PwBaseWorkChain`.

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

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'])