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While launching calculation through AiiDA I have experienced the following two problems that impede the workflow to finish:
| [230986|KkrCalculation|on_except]: Traceback (most recent call last): | File "/opt/aiida-core/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload | calc_info = process.presubmit(folder) | File "/opt/aiida-core/aiida/engine/processes/calcjobs/calcjob.py", line 836, in presubmit | calc_info = self.prepare_for_submission(folder) | File "/opt/aiida-kkr/aiida_kkr/calculations/kkr.py", line 354, in prepare_for_submission | natom, nspin, newsosol, warnings_write_inputcard = generate_inputcard_from_structure( | File "/opt/aiida-kkr/aiida_kkr/tools/common_workfunctions.py", line 674, in generate_inputcard_from_structure | params.fill_keywords_to_inputfile(output=input_filename) | File "/opt/masci-tools/masci_tools/io/kkr_params.py", line 719, in fill_keywords_to_inputfile | if keywords[key] is not None: | KeyError: 'SPINMIXFAC'```
And
| [230719|KkrimpCalculation|on_except]: Traceback (most recent call last): | File "/opt/aiida-core/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload | calc_info = process.presubmit(folder) | File "/opt/aiida-core/aiida/engine/processes/calcjobs/calcjob.py", line 836, in presubmit | calc_info = self.prepare_for_submission(folder) | File "/opt/aiida-kkr/aiida_kkr/calculations/kkrimp.py", line 213, in prepare_for_submission | tmp = self._check_and_extract_input_nodes(tempfolder) | File "/opt/aiida-kkr/aiida_kkr/calculations/kkrimp.py", line 476, in _check_and_extract_input_nodes | parameters = kkrparams(params_type='kkrimp', **parameters.get_dict()) | File "/opt/masci-tools/masci_tools/io/kkr_params.py", line 898, in __init__ | if valtxt is None: # try to read key without '<', '>' | File "/opt/masci-tools/masci_tools/io/kkr_params.py", line 2008, in _create_keywords_dict_kkrimp | KeyError: 'SPINMIXFAC'
I already tried to update the kkr_params.py and defaults_kkrimp.json files to include the SPINMIXFAC tag, but to no avail.
kkr_params.py
defaults_kkrimp.json
SPINMIXFAC
The text was updated successfully, but these errors were encountered:
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While launching calculation through AiiDA I have experienced the following two problems that impede the workflow to finish:
And
I already tried to update the
kkr_params.py
anddefaults_kkrimp.json
files to include theSPINMIXFAC
tag, but to no avail.The text was updated successfully, but these errors were encountered: