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nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
Apache License 2.0
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VASP OUTCAR fallback broken? #13

Closed aschleife closed 3 years ago

aschleife commented 3 years ago

Is the OUTCAR fallback currently broken? If I am uploading a directory with OUTCAR in it, but no vasprun.xml, the system reports that no files were detected.

markus1978 commented 3 years ago

Thanks for your report.

Which NOMAD version do you run. Can you provide one example from your OUTCAR from this upload?

aschleife commented 3 years ago

Apologies for the brevity. Here we go with more info. We're using:

version (API): 0.10.3/a9517569 version (GUI): 0.10.3/e98694e

This is the error we see:

Screen Shot 2021-04-30 at 9 48 22 AM

And this is the OUTCAR:

OUTCAR.gz

Thanks so much for your help!

ladinesa commented 3 years ago

This was due to the mainfile re pattern tha does not match this particular OUTCAR. It has since been fixed and 0.10.4 should already include this. If the problem persists, please advise.

markus1978 commented 3 years ago

There is no official stable release for v0.10.4 yet. But you can use the image tagged latest as in gitlab-registry.mpcdf.mpg.de/nomad-lab/nomad-fair:latest to use v0.10.4 already.

aschleife commented 3 years ago

Perfect, thanks so much - this solved it!