In VaspMultiStageWorkChain, we rely on parsing vasprun.xml using pymatgenVaspRun parser. I found out during the production run that it can fail in some cases that for example LDAUJ/L is being printed as 2***** or -1****. In pymatgen there is a backup mechanism for this where it happens the corresponding entry is being read from INCAR. Unfortunately, it cannot happen within our work chain as INCAR does not exisit in retrived folder by default. I think the easiest solution would be enabling the INCAR retrieval as a default within workchain so it exists when it happens.
It can be enabled by setting ADDITIONAL_RETRIEVE_LIST in inputs:
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commented
4 years ago
In
VaspMultiStageWorkChain, we rely on parsingvasprun.xmlusingpymatgenVaspRunparser. I found out during the production run that it can fail in some cases that for exampleLDAUJ/Lis being printed as2*****or-1****. Inpymatgenthere is a backup mechanism for this where it happens the corresponding entry is being read fromINCAR. Unfortunately, it cannot happen within our work chain asINCARdoes not exisit in retrived folder by default. I think the easiest solution would be enabling theINCARretrieval as a default within workchain so it exists when it happens. It can be enabled by settingADDITIONAL_RETRIEVE_LISTin inputs: