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Reorganize forcefield tests#1388

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esoteric-ephemera merged 18 commits intomainfrom
ff-mgmt
Feb 19, 2026
Merged

Reorganize forcefield tests#1388
esoteric-ephemera merged 18 commits intomainfrom
ff-mgmt

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@esoteric-ephemera
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@esoteric-ephemera esoteric-ephemera commented Feb 18, 2026

In the hopes of progress towards closing #1376

  • Create separate forcefield dependency groups based on compatible install environments
  • Skip forcefield tests when not installed (probably best practice anyways? we need to be more careful about this when developing)
  • Separate forcefields by test group in CI
  • MatterSim tests

Docs:

  • Expanding user forcefield docs with FAIRChem install instructions + more metadata
  • Added user add-on info
  • Added dev forcefield maintenance strategy guide

Tangential:

  • Bump numpy<3 (except in a few edge cases)
  • Fix APIs to Nequip, Allegro, and FAIRChem

@JaGeo
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JaGeo commented Feb 18, 2026

@esoteric-ephemera thanks again for this work! Could you maybe add a few comments directly to our pyproject yaml or elsewhere to make sure that we do keep this consistent in the future?

@esoteric-ephemera esoteric-ephemera changed the title [WIP] Reorganize forcefield tests Reorganize forcefield tests Feb 19, 2026
@esoteric-ephemera esoteric-ephemera linked an issue Feb 19, 2026 that may be closed by this pull request
@esoteric-ephemera esoteric-ephemera linked an issue Feb 19, 2026 that may be closed by this pull request
@esoteric-ephemera esoteric-ephemera merged commit 6fdd67e into main Feb 19, 2026
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@esoteric-ephemera esoteric-ephemera deleted the ff-mgmt branch February 19, 2026 19:01
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Discussion: Testing ML potentials Addons etc

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