From 8610289e8aad6ee7e3326db5fd6bdc8e1eeb7414 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Mon, 7 Oct 2024 13:00:38 +0000 Subject: [PATCH] Small bugfixes - take care of edge case where Zimp is not a list but a number (happens for single impurity case without specification of imp_cls input) - fix renaming params_kkr_overwrite -> params_overwrite --- aiida_kkr/tools/tools_STM_scan.py | 6 +++++- aiida_kkr/workflows/kkr_STM.py | 10 +++++----- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/aiida_kkr/tools/tools_STM_scan.py b/aiida_kkr/tools/tools_STM_scan.py index 98074f1c..a38a878a 100644 --- a/aiida_kkr/tools/tools_STM_scan.py +++ b/aiida_kkr/tools/tools_STM_scan.py @@ -137,7 +137,11 @@ def get_imp_info_add_position(add_position, host_structure, imp_info): #raise ValueError('Additional position exists already in impurity cluster.') cluster_combined, rimp_rel_combined, _, _ = combine_clusters(clust1, clust2_offset, False, debug=False) # combine the zimp arrays - zimp_combined = imp_info['Zimp'] + imp_info2['Zimp'] + zimp1 = imp_info['Zimp'] + if not isinstance(zimp1, list): + # convert to list if necessary + zimp1 = [zimp1] + zimp_combined = zimp1 + imp_info2['Zimp'] # now combine the imp info node imp_info_combined = orm.Dict({'imp_cls': cluster_combined, 'Zimp': zimp_combined, 'Rimp_rel': rimp_rel_combined}) diff --git a/aiida_kkr/workflows/kkr_STM.py b/aiida_kkr/workflows/kkr_STM.py index 75d4432c..f076ace1 100644 --- a/aiida_kkr/workflows/kkr_STM.py +++ b/aiida_kkr/workflows/kkr_STM.py @@ -33,7 +33,7 @@ class kkr_STM_wc(WorkChain): :param kkr: (Code), KKR host code for the writing out kkrflex files :param kkrimp: (Code), KKR impurity code for the normal state impurity scf and BdG impurity DOS calculation :param gf_writeout.params_kkr_overwrite (Dict), overwrite parameters for the GF calculation - :param kkr_imp_sub.params_kkr_overwrite (Dict), overwrite parameters for the impurity calculation + :param kkr_imp_sub.params_overwrite (Dict), overwrite parameters for the impurity calculation returns:: @@ -499,8 +499,8 @@ def STM_lmdos_run(self): # Update the BdG parameters if they are inserted in the workflow if 'BdG' in self.inputs: - if 'params_kkr_overwrite' in self.inputs.BdG: - builder.BdG.params_overwrite = self.inputs.BdG.params_kkr_overwrite # pylint: disable=no-member + if 'params_overwrite' in self.inputs.BdG: + builder.BdG.params_overwrite = self.inputs.BdG.params_overwrite # pylint: disable=no-member self.ctx.kkrimp_params_dict = Dict( dict={ @@ -559,8 +559,8 @@ def STM_lmdos_run(self): # print report message = f"""INFO: running DOS step for an STM measurement (pk: {calc.pk}) at position (ilayer: {self.inputs.tip_position['ilayer']})""" - if 'params_kkr_overwrite' in self.inputs.BdG: - if self.inputs.BdG.params_kkr_overwrite: + if 'params_overwrite' in self.inputs.BdG: + if self.inputs.BdG.params_overwrite: message += f'\nINFO: runnig DOS step (pk: {calc.pk}) BdG is present' self.report(message)