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Materials builder scan changes #448

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merged 6 commits into from
Jul 7, 2022

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@munrojm munrojm commented Jul 6, 2022

  • Materials builder now correctly includes a blessed entry for each calculation type found in the task list.
  • There are now separate score settings for choosing a blessed calculation for materials structure data and thermo energy data.
  • POTCAR hashes are now correctly validated in the TaskValidation builder according to each calculation's valid input set from pymatgen.

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codecov-commenter commented Jul 6, 2022

Codecov Report

Merging #448 (d4a3e59) into main (77f7390) will decrease coverage by 0.06%.
The diff coverage is 54.38%.

@@            Coverage Diff             @@
##             main     #448      +/-   ##
==========================================
- Coverage   97.75%   97.69%   -0.07%     
==========================================
  Files         112      114       +2     
  Lines       23660    23799     +139     
==========================================
+ Hits        23130    23250     +120     
- Misses        530      549      +19     
Impacted Files Coverage Δ
emmet-builders/emmet/builders/vasp/materials.py 96.12% <ø> (+4.65%) ⬆️
emmet-core/emmet/core/vasp/validation.py 70.63% <34.28%> (-9.18%) ⬇️
emmet-core/emmet/core/settings.py 92.85% <75.00%> (-3.76%) ⬇️
emmet-core/emmet/core/summary.py 90.37% <100.00%> (-0.15%) ⬇️
emmet-core/emmet/core/vasp/material.py 96.38% <100.00%> (+0.23%) ⬆️
emmet-core/emmet/core/vasp/calc_types/enums.py 100.00% <0.00%> (ø)
emmet-core/emmet/core/absorption.py 100.00% <0.00%> (ø)
...rs/emmet/builders/materials/absorption_spectrum.py 91.42% <0.00%> (ø)
emmet-core/emmet/core/vasp/calc_types/utils.py 89.47% <0.00%> (+0.38%) ⬆️

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@munrojm munrojm added the release:patch Patch updates label Jul 7, 2022
@munrojm munrojm merged commit a4e8e00 into main Jul 7, 2022
@munrojm munrojm deleted the enhancement/materials_builder_scan_changes branch July 11, 2022 22:05
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