Hi everyone,
Is it possible to customize what gets included in verdi process dump <PK>?
In my case (post-wannier / postw90), the dump output doesn’t include, e.g.aiida_elcond.dat, what I’d like to get for analyzing/plotting. Is there a way to include specific files in the dumping process?
Cheers,
Aykut Öztürk
Hi Aykut,
Normally verdi process dump should dump everything that has been retrieved by AiiDA. Is the _elcond.dat file retrieved in your case? (e.g., if you take the output FolderData node from the postw90 CalcJob, and do a verdi node repo ls on that node, do you see the file?
If it’s there, we need to check why it’s not output. But probably this has not been retrieved, and it’s still only on the supercomputer scratch. In this case, you will need to retrieve it manually (and before it gets deleted), or in future calculations, ask AiiDA to retrieve also that file.
If you are using the aiida-wannier90 plugin, I think what is happening is that that file and a few more are under _DEFAULT_RETRIEVE_TEMPORARY_SUFFIXES (see here) that are then put in the retrieve_temporary_list, i.e. only retrieved for the time needed for parsing, and then discarded.
This is because the data is then parsed and put in an ArrayData during parsing, and the original raw file is discarded to avoid to store twice the same data
If you want to retrieve the raw file and keep it, you need to pass a new Dict input node to the calculation, with link label settings, and inside have a list of patterns to retrieve with key additional_retrieve_list, that is then used here in the code.
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