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Update torch #415

Merged
merged 13 commits into from
Feb 24, 2025
Merged

Update torch #415

merged 13 commits into from
Feb 24, 2025

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ElliottKasoar
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@ElliottKasoar ElliottKasoar commented Feb 11, 2025

Resolves #312 and #328

Following astral-sh/uv#11323, we are able to properly set the MLIPs that require dgl as conflicting with chgnet.

By default, this currently means that torch will be updated to 2.5.1, (I added torch<2.6 for now, as a few things seemed to break), and we only revert to the pinned torch==2.2 when either matgl or alignn are requested.

I also changed all to exclude matgl or alignn, as there is no way to include the conflicting MLIPs, and I hope others we add soon will be compatible with newer torch versions, but the name could potentially be clearer, and we may want an equivalent for dgl MLIPs.

This also adds a bit more installation guidance, most of which is relevant to describing how you would go about upgrading torch/dgl, if you wanted to use all of the MLIPs still, but in theory some of that section could be split out into a separate PR, addressing #397.

To do:

  • Fix tests
    • We'll need to install and test the dgl dependencies separately
  • Add more developer guidance e.g. for testing?

@ElliottKasoar ElliottKasoar added documentation Improvements or additions to documentation enhancement New/improved feature or request labels Feb 11, 2025
@ElliottKasoar ElliottKasoar self-assigned this Feb 11, 2025
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Note: will require resolution of astral-sh/uv#11479

@ElliottKasoar ElliottKasoar force-pushed the update-torch branch 2 times, most recently from 32d196c to 8fcf393 Compare February 21, 2025 16:05
@ElliottKasoar ElliottKasoar marked this pull request as ready for review February 24, 2025 13:23
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I rewrote the developer tutorial to focus on orb, since it's a bit more standard than alignn now, and also did a quick pass to update places in the docs which assumed MACE was installed (it's still required for testing, though).

@alinelena alinelena merged commit 09dff33 into stfc:main Feb 24, 2025
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@ElliottKasoar ElliottKasoar deleted the update-torch branch February 24, 2025 21:18
This was referenced Mar 3, 2025
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Update chgnet to 0.4.0
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