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Erratic behaviour while submitting KkrCalculation/KkrImpCalculation #173

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Raff-physics opened this issue Feb 17, 2025 · 0 comments
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@Raff-physics
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Raff-physics commented Feb 17, 2025

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.

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