Remove auto_nbands handling + fix bravais inconsistency handling#409
Remove auto_nbands handling + fix bravais inconsistency handling#409Andrew-S-Rosen merged 11 commits intomaterialsproject:masterfrom
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #409 +/- ##
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+ Coverage 53.66% 53.74% +0.07%
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Files 39 39
Lines 3557 3541 -16
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- Hits 1909 1903 -6
+ Misses 1648 1638 -10 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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@esoteric-ephemera: There are some merge conflicts now, unfortunately. Would you be willing to resolve them? Once you do, I'd be happy to consider this for merging. |
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Note: This PR would also close #368 by making it obsolete. |
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@Andrew-S-Rosen there's something a bit off with the one lobster test, will figure it out today |
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@esoteric-ephemera --- this looks good to me. Ready for merge? |
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Yep should be good! It'd be good to eventually try to patch the tests to be more robust. I was getting huge numbers of files written out running everything locally with pytest-xdist |
Agreed. But for another day... |
Major changes:
auto_nbandsto only throw a warning and not attempt to change the VASP job, as per original intention. VASP already updates NBANDS to accommodate parallelization settings so the handler here is doing more harm (esp. in bandstructure sweeps) than good