Protocols: add usage of metadata/parallelization overrides (#652)

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

@@ -200,14 +200,18 @@ def get_builder_from_protocol(
  parameters['SYSTEM']['nspin'] = 2
  parameters['SYSTEM']['starting_magnetization'] = starting_magnetization
 
- builder.pw['code'] = code # pylint: disable=no-member
- 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
+ # pylint: disable=no-member
+ builder.pw['code'] = code
+ builder.pw['pseudos'] = pseudo_family.get_pseudos(structure=structure)
+ builder.pw['structure'] = structure
+ builder.pw['parameters'] = orm.Dict(dict=parameters)
+ builder.pw['metadata'] = inputs['pw']['metadata']
+ 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'])
+ # pylint: enable=no-member
 
  return builder
 

tests/workflows/protocols/pw/test_base.py

@@ -93,3 +93,37 @@ def test_initial_magnetic_moments(fixture_code, generate_structure):
 
  assert parameters['SYSTEM']['nspin'] == 2
  assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.25}
+
+
+def test_metadata_overrides(fixture_code, generate_structure):
+ """Test that pw metadata is correctly passed through overrides."""
+ code = fixture_code('quantumespresso.pw')
+ structure = generate_structure()
+
+ overrides = {'pw': {'metadata': {'options': {'resources': {'num_machines': 1e90}, 'max_wallclock_seconds': 1}}}}
+ builder = PwBaseWorkChain.get_builder_from_protocol(
+ code,
+ structure,
+ overrides=overrides,
+ )
+ metadata = builder.pw.metadata
+
+ assert metadata['options']['resources']['num_machines'] == 1e90
+ assert metadata['options']['max_wallclock_seconds'] == 1
+
+
+def test_parallelization_overrides(fixture_code, generate_structure):
+ """Test that pw parallelization settings are correctly passed through overrides."""
+ code = fixture_code('quantumespresso.pw')
+ structure = generate_structure()
+
+ overrides = {'pw': {'parallelization': {'npool': 4, 'ndiag': 12}}}
+ builder = PwBaseWorkChain.get_builder_from_protocol(
+ code,
+ structure,
+ overrides=overrides,
+ )
+ parallelization = builder.pw.parallelization
+
+ assert parallelization['npool'] == 4
+ assert parallelization['ndiag'] == 12