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Fix Validation #215

Merged
merged 26 commits into from Jul 2, 2021
Merged

Fix Validation #215

merged 26 commits into from Jul 2, 2021

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shyamd
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@shyamd shyamd commented Jun 25, 2021

Sigh it seems there are still lots of bugs in validation. This PR is attempting to fix them all

  • add static input sets to validation
  • only warn not deprecate on kspacing too large
  • ensure LDAU checking happens whenever input has U-Values instead of just input_set expects U-values
  • fix negative skip bug in max scf gradient checking
  • Only checks the SCF gradient when validating input set to ensure this makes sense (IE not for NSCF calcs)

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codecov-commenter commented Jun 25, 2021

Codecov Report

Merging #215 (c04074c) into main (0564284) will decrease coverage by 0.01%.
The diff coverage is 90.32%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #215      +/-   ##
==========================================
- Coverage   85.98%   85.96%   -0.02%     
==========================================
  Files          37       37              
  Lines        1798     1810      +12     
==========================================
+ Hits         1546     1556      +10     
- Misses        252      254       +2     
Impacted Files Coverage Δ
emmet-builders/emmet/builders/vasp/materials.py 83.62% <ø> (ø)
...met-builders/emmet/builders/vasp/task_validator.py 86.95% <ø> (ø)
emmet-core/emmet/core/settings.py 97.91% <ø> (ø)
emmet-core/emmet/core/utils.py 91.04% <88.88%> (-0.49%) ⬇️
emmet-core/emmet/core/vasp/validation.py 85.71% <89.47%> (-0.88%) ⬇️
emmet-core/emmet/core/vasp/material.py 98.27% <100.00%> (+0.06%) ⬆️
emmet-core/emmet/core/vasp/task.py 100.00% <100.00%> (ø)

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@mkhorton
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ensure LDAU checking happens whenever input has U-Values instead of just input_set expects U-values

Is this to ensure GGA calcs don't get deprecated?

@shyamd
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shyamd commented Jun 25, 2021

ensure LDAU checking happens whenever input has U-Values instead of just input_set expects U-values

Is this to ensure GGA calcs don't get deprecated?

The opposite. This is to ensure if the calc should be a GGA, but was run with +U, it gets deprecated. I was only checking one way previously: if input_set wants +U, check if appropriate +U.

@shyamd shyamd changed the title [WIP] Fix Validation Fix Validation Jul 2, 2021
@shyamd shyamd merged commit 5bda8f2 into main Jul 2, 2021
@munrojm munrojm deleted the scan-id branch May 11, 2022 22:01
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3 participants