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[WIP] Base pymatgen objects, Computed{Structure}Entry pydantic models#1431

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esoteric-ephemera wants to merge 11 commits into
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[WIP] Base pymatgen objects, Computed{Structure}Entry pydantic models#1431
esoteric-ephemera wants to merge 11 commits into
developfrom
entry

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@esoteric-ephemera

@esoteric-ephemera esoteric-ephemera commented Apr 16, 2026

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  • Pydantic models for:
    • ComputedEntry
    • ComputedStructureEntry
    • Energy adjustments field of those entries
    • Generic MSONable
    • Material (equivalent of pymatgen Structure)
    • Molecule

For these more in-depth objects, functionality is there to get critical features from Material without going into the pymatgen object:

  • primitive and conventional cells
  • volume
  • density
  • composition

@esoteric-ephemera esoteric-ephemera changed the title scaffold computed{structure}entry [WIP] Computed{Structure}Entry pydantic models + integration in builders Apr 17, 2026
@esoteric-ephemera esoteric-ephemera changed the title [WIP] Computed{Structure}Entry pydantic models + integration in builders [WIP] Base pymatgen objects, Computed{Structure}Entry pydantic models Apr 17, 2026
Base automatically changed from new-builders to develop April 30, 2026 18:06
@esoteric-ephemera esoteric-ephemera deleted the branch develop May 4, 2026 16:11
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codecov-commenter commented May 4, 2026

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Codecov Report

❌ Patch coverage is 70.22472% with 159 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.83%. Comparing base (e22dc2b) to head (5f2daa2).

Files with missing lines Patch % Lines
emmet-core/emmet/core/atoms/base.py 54.96% 68 Missing ⚠️
emmet-core/emmet/core/atoms/periodic.py 57.40% 46 Missing ⚠️
emmet-core/emmet/core/entry.py 75.90% 20 Missing ⚠️
emmet-core/emmet/core/atoms/elements.py 89.80% 16 Missing ⚠️
emmet-core/emmet/core/types/mson.py 75.00% 4 Missing ⚠️
emmet-core/emmet/core/grain_boundary.py 40.00% 3 Missing ⚠️
emmet-core/emmet/core/surface_properties.py 66.66% 2 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #1431      +/-   ##
===========================================
- Coverage    85.32%   84.83%   -0.49%     
===========================================
  Files          230      236       +6     
  Lines        18831    19351     +520     
===========================================
+ Hits         16067    16417     +350     
- Misses        2764     2934     +170     

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2 participants