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

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[WIP] Base pymatgen objects, Computed{Structure}Entry pydantic models#1431
esoteric-ephemera wants to merge 7 commits into
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@esoteric-ephemera esoteric-ephemera commented Apr 16, 2026

  • 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

Codecov Report

❌ Patch coverage is 66.82809% with 137 lines in your changes missing coverage. Please review.
✅ Project coverage is 72.93%. Comparing base (0ac0b62) to head (831f3dd).

Files with missing lines Patch % Lines
emmet-core/emmet/core/atoms/base.py 49.29% 72 Missing ⚠️
emmet-core/emmet/core/atoms/periodic.py 58.49% 44 Missing ⚠️
emmet-core/emmet/core/atoms/elements.py 88.46% 18 Missing ⚠️
emmet-core/emmet/core/grain_boundary.py 40.00% 3 Missing ⚠️

❗ There is a different number of reports uploaded between BASE (0ac0b62) and HEAD (831f3dd). Click for more details.

HEAD has 3 uploads less than BASE
Flag BASE (0ac0b62) HEAD (831f3dd)
15 12
Additional details and impacted files
@@             Coverage Diff              @@
##           develop    #1431       +/-   ##
============================================
- Coverage    85.40%   72.93%   -12.47%     
============================================
  Files          230      156       -74     
  Lines        18667    13379     -5288     
============================================
- Hits         15942     9758     -6184     
- Misses        2725     3621      +896     

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