adding kkr_params_overzrite input in kkr_scf_wc

aiida_kkr/workflows/kkr_scf.py

@@ -33,8 +33,8 @@
 __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH, '
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.11.1'
-__contributors__ = (u'Jens Broeder', u'Philipp Rüßmann')
+__version__ = '0.11.2'
+__contributors__ = (u'Jens Broeder', u'Philipp Rüßmann', u'David Antognini Silva')
 
 eV2Ry = 1.0 / get_Ry2eV()
 
@@ -263,6 +263,12 @@ def define(cls, spec):
  impurities. See KkrCalculation for details.
  """
  )
+ spec.input(
+ 'params_kkr_overwrite',
+ valid_type=orm.Dict,
+ required=False,
+ help='Set some input parameters of the KKR calculation.'
+ )
 
  # define output nodes
  spec.output(
@@ -1218,7 +1224,14 @@ def run_kkr(self):
  description = f'KKR calculation of step {self.ctx.loop_count}, using mixing scheme {self.ctx.last_mixing_scheme}'
  code = self.inputs.kkr
  remote = self.ctx.last_remote
- params = self.ctx.last_params
+ params = self.ctx.last_params.get_dict()
+
+ # overwrite some parameters of the KKR calculation by hand before setting mandatory keys
+ if 'params_kkr_overwrite' in self.inputs:
+ for key, val in self.inputs.params_kkr_overwrite.get_dict().items():
+ params[key] = val
+ self.report(f'INFO: overwriting KKR parameter: {key} with {val} from params_kkr_overwrite input node')
+
  options = {
  'max_wallclock_seconds': self.ctx.max_wallclock_seconds,
  'resources': self.ctx.resources,
@@ -1233,7 +1246,7 @@ def run_kkr(self):
  options,
  label,
  description,
- parameters=params,
+ parameters=orm.Dict(params),
  serial=(not self.ctx.withmpi),
  )