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Phonon tweaks #276
Phonon tweaks #276
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Great, thanks. We could also add a line in the documentation that k-point settings need to be carefully tested before using the workflow in high-throughput production as there is not yet a large-scale test. |
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #276 +/- ##
=======================================
Coverage 64.96% 64.96%
=======================================
Files 74 74
Lines 7196 7199 +3
Branches 946 947 +1
=======================================
+ Hits 4675 4677 +2
- Misses 2221 2222 +1
Partials 300 300
|
Is it fine to merge from your side, @utf ? I will work on the phonon workflow next week and it would be great if this gets merged before to not deal woth merge conflicts. |
Optimise phonon workflow.
Main changes:
auto_ispin
.prev_vasp_dir
when possible to enableauto_ispin
.@JaGeo I'm currently running some tests to make sure the results are still reasonable.
Fixes #271.