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Electronic structure and search builder updates #221

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merged 37 commits into from
Jul 15, 2021

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munrojm
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@munrojm munrojm commented Jul 12, 2021

This PR contains:

  • More robust warning checks in electronic structure builder (mag ordering, structure comparisons, band gap checks, ...)
  • Search builder and model renamed to summary
  • Missing magnetic and surface property data added to summary

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codecov-commenter commented Jul 12, 2021

Codecov Report

Merging #221 (afca174) into main (4a31f3d) will increase coverage by 2.04%.
The diff coverage is 79.85%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #221      +/-   ##
==========================================
+ Coverage   86.16%   88.21%   +2.04%     
==========================================
  Files          38       38              
  Lines        1865     1943      +78     
==========================================
+ Hits         1607     1714     +107     
+ Misses        258      229      -29     
Impacted Files Coverage Δ
emmet-core/emmet/core/summary.py 88.28% <64.70%> (ø)
...s/emmet/builders/materials/electronic_structure.py 85.84% <76.82%> (+21.13%) ⬆️
emmet-builders/emmet/builders/materials/summary.py 87.71% <83.33%> (ø)
emmet-core/emmet/core/electronic_structure.py 95.20% <100.00%> (+6.14%) ⬆️
emmet-builders/emmet/builders/vasp/materials.py 81.51% <0.00%> (-1.40%) ⬇️
emmet-core/emmet/core/vasp/material.py 97.26% <0.00%> (-0.11%) ⬇️
emmet-core/emmet/core/material.py 100.00% <0.00%> (ø)

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@munrojm munrojm changed the title [WIP] Electronic structure and search builder updates Electronic structure and search builder updates Jul 15, 2021
@munrojm munrojm merged commit 5a889aa into materialsproject:main Jul 15, 2021
@munrojm munrojm deleted the es_and_search_builder_updates branch September 10, 2021 20:18
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2 participants