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Add max chemsys option to thermo #640

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merged 2 commits into from
Feb 2, 2023
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@munrojm munrojm commented Feb 2, 2023

Add option to only produce ThermoDoc objects for materials which match the largest chemical system in the list of entries provided. This allows for the thermo builder to be order agnostic with respect to the chemical system order. In turn, it can be distributed more efficiently.

@munrojm munrojm added the release:patch Patch updates label Feb 2, 2023
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codecov-commenter commented Feb 2, 2023

Codecov Report

Base: 92.74% // Head: 92.74% // Decreases project coverage by -0.01% ⚠️

Coverage data is based on head (fb613f8) compared to base (a07bda7).
Patch coverage: 66.66% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #640      +/-   ##
==========================================
- Coverage   92.74%   92.74%   -0.01%     
==========================================
  Files         134      134              
  Lines       24785    24790       +5     
==========================================
+ Hits        22987    22991       +4     
- Misses       1798     1799       +1     
Impacted Files Coverage Δ
...ders/emmet/builders/materials/corrected_entries.py 84.55% <0.00%> (ø)
emmet-core/emmet/core/thermo.py 96.70% <66.66%> (-1.03%) ⬇️
emmet-builders/emmet/builders/materials/thermo.py 89.34% <100.00%> (+0.17%) ⬆️

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@munrojm munrojm merged commit a022601 into main Feb 2, 2023
@munrojm munrojm deleted the enhancement/thermo_max_chemsys branch February 8, 2023 20:48
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