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Problematic translation in HubbardStructureData
#991
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Hi @t-reents , this is NOT a bug, but it is the intended way. This is because You can in fact inspect that in you hubbard paramters one of the translations is |
Probably we should raise a WARNING when this happens, but the |
Hi @bastonero thanks a lot for the explanation! This clarifies a lot. |
I tried to run a
PwCalculation
calculation using aHubbardStructureData
that was generated based on the followingStructureData
.Generating the
HubbardStructureData
:The calculation fails during the presubmit call, when calling
HubbardUtils(structure).get_hubbard_card()
. Inspecting the output ofhubbard_structure.hubbard.parameters
explains this failure:The translation in the second entry is not part of the
QE_TRANSLATIONS
(https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/utils/hubbard.py#L21-L24), wherefore the following function call excepts (https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/utils/hubbard.py#L326).If one would use the second O site, everything would work out. However, this method (https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/data/hubbard_structure.py#L214) selects the first occurring site that matches the
kind_name
. Apparently, this logic seems to work out in general, but in this case, it somehow breaks.The text was updated successfully, but these errors were encountered: