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Migrate LOBSTER schemas from atomate2#1296

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esoteric-ephemera wants to merge 6 commits intodevelopfrom
lawbstah
Open

Migrate LOBSTER schemas from atomate2#1296
esoteric-ephemera wants to merge 6 commits intodevelopfrom
lawbstah

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@esoteric-ephemera
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@esoteric-ephemera esoteric-ephemera commented Sep 24, 2025

Had previously started this without opening a PR - resuming the migration here to allow for edits from @naik-aakash and @JaGeo as needed for a related crystal toolkit PR

Migrates + updates the schemas used in atomate2 for LOBSTER calcs. Removes ijson dependence in favor of JSON lines files + orjson. Should probably be parquet in the long run to make it more efficient

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codecov-commenter commented Sep 24, 2025

Codecov Report

❌ Patch coverage is 52.02312% with 166 lines in your changes missing coverage. Please review.
✅ Project coverage is 85.37%. Comparing base (55de44d) to head (173f2b9).

Files with missing lines Patch % Lines
emmet-core/emmet/core/lobster.py 52.02% 166 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #1296      +/-   ##
===========================================
- Coverage    86.02%   85.37%   -0.65%     
===========================================
  Files          229      230       +1     
  Lines        17908    18254     +346     
===========================================
+ Hits         15405    15585     +180     
- Misses        2503     2669     +166     

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@naik-aakash
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naik-aakash commented Feb 5, 2026

Hi @esoteric-ephemera , I will make some changes if needed on this branch, one thing I could see is we need to read CONTCAR as we do in atomate2. currently POSCAR is being read here.

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3 participants