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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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Improve RunVaspCustodian to store standard error output #297

Open mkhorton opened 5 years ago

mkhorton commented 5 years ago

Often XMLValidationErrors are actually the result of some other issue that's been reported in std_err.txt, it would be useful to include this in the stored_data also for easier inspection.

janosh commented 3 years ago

Came here to suggest the same thing. :)

janosh commented 3 years ago

Actually, can't this be done with Fireworks trackers? Something like

from atomate.vasp.powerups import add_trackers

wf = add_trackers(wf, ["std_err.txt"], nlines=50)
mkhorton commented 3 years ago

Yes, trackers are designed for this purpose in general. I still think XMLValidationError could be improved however, because it essentially contains zero information right now.