PpCalculation: reinstate the settings input node (#537)

This was removed in the latest overhaul of the `PpCalculation` plugin,
however, it is actually useful to pass specific command line parameters,
such as is possible in the `PwCalculation`, to specify, for example, the
number of kpools. This makes the post processing of big charge densities
a lot more efficient on high-performance clusters with large nodes.

Co-authored-by: Sebastiaan Huber <mail@sphuber.net>

aiida_quantumespresso/calculations/pp.py

@@ -75,6 +75,8 @@ def define(cls, spec):
  help='Output folder of a completed `PwCalculation`')
  spec.input('parameters', valid_type=orm.Dict, required=True, validator=validate_parameters,
  help='Use a node that specifies the input parameters for the namelists')
+ spec.input('settings', valid_type=orm.Dict, required=False,
+ help='Optional parameters to affect the way the calculation job is performed.')
  spec.input('metadata.options.input_filename', valid_type=str, default=cls._DEFAULT_INPUT_FILE)
  spec.input('metadata.options.output_filename', valid_type=str, default=cls._DEFAULT_OUTPUT_FILE)
  spec.input('metadata.options.parser_name', valid_type=str, default='quantumespresso.pp')
@@ -130,6 +132,12 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,t
  parameters = _uppercase_dict(self.inputs.parameters.get_dict(), dict_name='parameters')
  parameters = {k: _lowercase_dict(v, dict_name=k) for k, v in parameters.items()}
 
+ # Same for settings.
+ if 'settings' in self.inputs:
+ settings = _uppercase_dict(self.inputs.settings.get_dict(), dict_name='settings')
+ else:
+ settings = {}
+
  # Set default values. NOTE: this is different from PW/CP
  for blocked in self._blocked_keywords:
  namelist = blocked[0].upper()
@@ -204,6 +212,7 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,t
  ))
 
  codeinfo = datastructures.CodeInfo()
+ codeinfo.cmdline_params = settings.pop('CMDLINE', [])
  codeinfo.stdin_name = self.inputs.metadata.options.input_filename
  codeinfo.stdout_name = self.inputs.metadata.options.output_filename
  codeinfo.code_uuid = self.inputs.code.uuid

tests/calculations/test_pp.py

@@ -11,7 +11,7 @@
 def generate_inputs(fixture_localhost, fixture_sandbox, fixture_code, generate_remote_data):
  """Return only those inputs that the parser will expect to be there."""
 
- def _generate_inputs(parameters=None):
+ def _generate_inputs(parameters=None, settings=None):
  from aiida_quantumespresso.utils.resources import get_default_options
 
  if parameters is None:
@@ -24,6 +24,8 @@ def _generate_inputs(parameters=None):
  generate_remote_data(fixture_localhost, fixture_sandbox.abspath, 'quantumespresso.pw'),
  'parameters':
  orm.Dict(dict=parameters),
+ 'settings':
+ orm.Dict(dict=settings),
  'metadata': {
  'options': get_default_options()
  }
@@ -79,6 +81,14 @@ def test_pp_keep_plot_file(aiida_profile, fixture_sandbox, generate_calc_job, ge
  assert element in calc_info.retrieve_list
 
 
+def test_pp_cmdline_setting(aiida_profile, fixture_sandbox, generate_calc_job, generate_inputs):
+ """Test a `PpCalculation` with user-defined cmdline settings."""
+ entry_point_name = 'quantumespresso.pp'
+ inputs = generate_inputs(settings={'cmdline': ['-npools', '2']})
+ calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+ assert calc_info.codes_info[0].cmdline_params == ['-npools', '2']
+
+
 @pytest.mark.parametrize(
  ('parameters', 'message'),
  (