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Use emmet VASP task document #269

Merged
merged 8 commits into from
Mar 20, 2023
Merged

Use emmet VASP task document #269

merged 8 commits into from
Mar 20, 2023

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utf
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@utf utf commented Mar 17, 2023

Summary

Migrate VASP task doc to emmet and use other emmet schemas for structure metadata and math functions.

The changes to the atomate2
schemas are:

  • PsuedoPotentialSummary -> Potcar
    • labels -> symbols
  • AnalysisSymmary -> AnalysisDoc
    • delta_volume_as_percent -> delta_volume_percent
  • InputSummary -> InputDoc
  • OutputSummary -> OutputDoc
    • density added
  • Status -> TaskState
  • TaskDocument -> TaskDoc
    • task_type added
  • Status -> TaskState

Need to wait for materialsproject/emmet#676 and a new emmet-core release before merging.

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codecov bot commented Mar 20, 2023

Codecov Report

Merging #269 (623ff3b) into main (a3725d7) will decrease coverage by 13.67%.
The diff coverage is 76.19%.

Additional details and impacted files
@@             Coverage Diff             @@
##             main     #269       +/-   ##
===========================================
- Coverage   79.59%   65.93%   -13.67%     
===========================================
  Files          78       73        -5     
  Lines        7690     7059      -631     
  Branches      987      902       -85     
===========================================
- Hits         6121     4654     -1467     
- Misses       1279     2140      +861     
+ Partials      290      265       -25     
Impacted Files Coverage Δ
src/atomate2/amset/schemas.py 0.00% <0.00%> (ø)
src/atomate2/cli/dev.py 0.00% <0.00%> (ø)
src/atomate2/vasp/jobs/amset.py 0.00% <0.00%> (ø)
src/atomate2/vasp/jobs/core.py 89.58% <ø> (ø)
src/atomate2/vasp/jobs/elph.py 92.06% <ø> (ø)
src/atomate2/vasp/jobs/lobster.py 93.44% <ø> (ø)
src/atomate2/vasp/jobs/base.py 93.22% <81.25%> (-4.61%) ⬇️
src/atomate2/common/jobs/defect.py 89.00% <100.00%> (ø)
src/atomate2/common/schemas/defects.py 88.04% <100.00%> (ø)
src/atomate2/common/schemas/elastic.py 88.54% <100.00%> (ø)
... and 10 more

... and 3 files with indirect coverage changes

@utf utf merged commit 89f0ac0 into main Mar 20, 2023
@janosh janosh deleted the emmet-taskdoc branch July 20, 2023 18:14
@utf utf added the enhancement Improvements to existing features label Sep 1, 2023
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