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Implementing more 1.3 fields for structures - #2418

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ml-evs merged 5 commits into
Materials-Consortia:mainfrom
Lattay:frac_sites
Jul 9, 2026
Merged

Implementing more 1.3 fields for structures#2418
ml-evs merged 5 commits into
Materials-Consortia:mainfrom
Lattay:frac_sites

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@Lattay

@Lattay Lattay commented Jul 1, 2026

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Implementing fields added here: Materials-Consortia/OPTIMADE#555

  • fractional_site_positions
  • optimization_type
  • site_coordinate_span
  • site_coordinate_span_description

@Lattay
Lattay requested review from CasperWA and ml-evs as code owners July 1, 2026 14:47
@Lattay Lattay changed the title [WIP] implementing fractional_site_positions [WIP] implementing missing fields from Structure Jul 2, 2026
@Lattay
Lattay force-pushed the frac_sites branch 2 times, most recently from 362f37d to fd63ee9 Compare July 2, 2026 13:42
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codecov Bot commented Jul 2, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.41%. Comparing base (57da6be) to head (7576184).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2418      +/-   ##
==========================================
+ Coverage   90.28%   90.41%   +0.12%     
==========================================
  Files          78       78              
  Lines        5086     5110      +24     
==========================================
+ Hits         4592     4620      +28     
+ Misses        494      490       -4     
Flag Coverage Δ
project 90.41% <100.00%> (+0.12%) ⬆️
validator 90.41% <100.00%> (+0.12%) ⬆️

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@Lattay Lattay changed the title [WIP] implementing missing fields from Structure Implementing missing fields from Structure Jul 2, 2026

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Thanks for this @Lattay! I switched the optimization_type and site_coordinate_span fields to enums and added an extra couple of tests cases, but otherwise good to go!

@ml-evs ml-evs changed the title Implementing missing fields from Structure Implementing more 1.3 fields for structures Jul 8, 2026
@ml-evs
ml-evs merged commit 244a47e into Materials-Consortia:main Jul 9, 2026
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2 participants