diff --git a/aiida_kkr/workflows/_decimation.py b/aiida_kkr/workflows/_decimation.py index 7c4d27f6..1e57ecd1 100644 --- a/aiida_kkr/workflows/_decimation.py +++ b/aiida_kkr/workflows/_decimation.py @@ -599,7 +599,6 @@ def _get_adens_decimate(self): dd = self.ctx.ddecimation.get_dict() is_BdG = dd.get('USE_BDG', dd.get('', False)) - if is_BdG: # now copy the anomalous density files to a FolderData that can be the input to the KkrCalculation retrieved = self.ctx.slab_calc.outputs.retrieved diff --git a/aiida_kkr/workflows/bs.py b/aiida_kkr/workflows/bs.py index ff5af982..44b9adf5 100644 --- a/aiida_kkr/workflows/bs.py +++ b/aiida_kkr/workflows/bs.py @@ -61,7 +61,7 @@ class kkr_bs_wc(WorkChain): 'nepts': 96, # number of energy points 'RCLUSTZ': None, # can be used to increase the cluster radius if a value is set here 'tempr': 50., # smearing temperature in K - 'kmesh': None, # k-point integration mesh, only useful for CPA calculation + 'kmesh': None, # k-point integration mesh, only useful for CPA calculation } _options_default = { @@ -194,7 +194,9 @@ def start(self): options_dict = self._options_default self.ctx.append_text = options_dict.get('append_text', self._options_default['append_text']) self.ctx.prepend_text = options_dict.get('prepend_text', self._options_default['prepend_text']) - self.ctx.additional_retrieve_list = options_dict.get('additional_retrieve_list', self._options_default['additional_retrieve_list']) + self.ctx.additional_retrieve_list = options_dict.get( + 'additional_retrieve_list', self._options_default['additional_retrieve_list'] + ) self.ctx.withmpi = options_dict.get('withmpi', self._options_default['withmpi']) self.ctx.resources = options_dict.get('resources', self._options_default['resources']) self.ctx.max_wallclock_seconds = options_dict.get(