[WIP] Electronic structure revamp#1400
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esoteric-ephemera wants to merge 8 commits intodevelopfrom
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@tsmathis this is still failing to ID a lot of the false negatives, let's wait to merge for a bit until I can suss out what's going on |
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sounds good, we'll merge at your discretion |
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## develop #1400 +/- ##
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+ Coverage 85.99% 86.06% +0.06%
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Files 243 243
Lines 19246 19373 +127
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+ Hits 16551 16673 +122
- Misses 2695 2700 +5 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Ok this version seems to be picking up all the labelled band structures, worth a try seeing how it works for the full collection |
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nice! I'll give it a try |
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Path order determination
Some other important notes:
\\Gamma,GAMMA, andΓ)Band structure task type
SCF Linetask type to handle (specifically) meta-GGA and hybrid band structure calculationsStaticemmet.core.vasp.calc_types.utils.task_typefunction has been updated to check for (i) zero-weighted k-points and (ii) either a meta-GGA or hybrid tag to set theSCF Linetask type