PP plugin, add back 'settings' input

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