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Add SCF gradient and Manual deprecation to VASP validation #169

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merged 8 commits into from Mar 2, 2021

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shyamd
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@shyamd shyamd commented Mar 2, 2021

Adds two additional validation methods:

  • Max SCF gradient
  • Manual deprecation by tags

This also starts to standardize on passing EmmetSettings objects in builders to reduce clutter while keeping kwargs in the Document models to ensure clarity. If you're running the builders you don't need to know every detail. If you're directly building documents, you want to know what you can change.

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Codecov Report

Merging #169 (d4ed351) into main (953849e) will decrease coverage by 0.37%.
The diff coverage is 57.14%.

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@@            Coverage Diff             @@
##             main     #169      +/-   ##
==========================================
- Coverage   95.75%   95.37%   -0.38%     
==========================================
  Files          22       22              
  Lines        1438     1450      +12     
==========================================
+ Hits         1377     1383       +6     
- Misses         61       67       +6     
Impacted Files Coverage Δ
emmet-core/emmet/core/vasp/validation.py 58.06% <25.00%> (-4.90%) ⬇️
emmet-core/emmet/core/settings.py 100.00% <100.00%> (ø)
emmet-core/emmet/core/vasp/task.py 100.00% <100.00%> (ø)

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@shyamd shyamd merged commit 5a1a036 into main Mar 2, 2021
@shyamd shyamd deleted the validation-update branch May 7, 2021 20:29
utf pushed a commit to utf/emmet that referenced this pull request May 8, 2021
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2 participants