Add torch-sim integration as a separate metatomic-torchsim package by CompRhys · Pull Request #167 · metatensor/metatomic

CompRhys · 2026-02-26T14:27:34Z

Move the torchsim model upstream.

python/metatomic_torch/tests/torchsim.py

Luthaf · 2026-02-26T15:10:33Z

Thanks @CompRhys! We had a chat about this 1h ago, and plan to create a separate metatomic-torchsim (and metatomic-ase, …) python package that would live in this repository but have a separate version number and release schedule. This might take us a couple of weeks to do, how urgent is getting this code out of torchsim for you?

@HaoZeke in the mean time can you help bringing this PR in a state where it supports all the same features as the other engine integrations?

HaoZeke · 2026-02-26T15:35:05Z

Thanks @CompRhys! We had a chat about this 1h ago, and plan to create a separate metatomic-torchsim (and metatomic-ase, …) python package that would live in this repository but have a separate version number and release schedule. This might take us a couple of weeks to do, how urgent is getting this code out of torchsim for you?

In the same vein, @CompRhys, would you be OK with me making changes to this PR? I'd like to setup the python package first.

@HaoZeke in the mean time can you help bringing this PR in a state where it supports all the same features as the other engine integrations?

Yup, in the package 😁

CompRhys · 2026-02-26T15:43:56Z

Not urgent. We just cut a 0.5.2 release and so will be a while till we cut 0.5.3. Hopefully this could land in that release. The big switch also relies on there being new releases with the upstreamed interfaces for orb-models and sevenn.

Please feel free to take this over or delete!

docs/src/engines/torch-sim.rst

CompRhys · 2026-03-03T14:24:56Z

We decided to drop support for StateDict, I am confused about why there are two implementations so removed it from both both lmk if there are any issues

HaoZeke · 2026-03-03T23:43:31Z

We decided to drop support for StateDict, I am confused about why there are two implementations so removed it from both both lmk if there are any issues

Sorry about that, the inline one should have been removed, since we now split into the standalone metatomic-torchsim. I think we should be able to merge this next week or so.

CompRhys · 2026-03-04T00:31:18Z

Thanks! look's great please let me know if there's anything I can help with.

.github/workflows/torch-tests.yml

docs/src/engines/torch-sim.rst

python/metatomic_torch/metatomic/torch/model.py

python/metatomic_torchsim/docs/_static/.gitkeep

python/metatomic_torchsim/pyproject.toml

python/metatomic_torchsim/README.md

tox.ini

python/metatomic_torchsim/metatomic_torchsim/_model.py

- Restructure as flat metatomic_torchsim package (no namespace shims) - Rename _calculator.py to _model.py (matches MetatomicModel class) - Convert all md docs to rst under docs/src/engines/ - Remove separate docs/ directory, wire into main doc toctree - Add version bounds: metatomic-torch >=0.1.11,<0.2, torch-sim >=0.5,<0.6 - Remove towncrier/tbump config (premature for unreleased package) - Update URLs to point to torch-sim engine docs - Inline test helpers into fixtures, convert _make_ni_atoms_2 to fixture - Update imports: metatomic.torchsim -> metatomic_torchsim - Remove **kwargs from AtomisticModel.save() (no purpose) - Update README: reference upet instead of pet-mad

.github/workflows/torchsim-tests.yml

.github/CODEOWNERS

Luthaf · 2026-03-13T09:34:11Z

docs/src/engines/torch-sim-architecture.rst

Does this need to be in the user documentation? Or should we move it to dev docs (or even just MD or rst files next to the code?)

Follow up later? We need to do a migration for the other packages, might as well standardize then.

Sure, then I'll remove these files for now and we can add them back in the follow-up.

I'll keep a copy locally in addition to the git history.

Luthaf · 2026-03-13T09:51:04Z

docs/src/engines/torch-sim-getting-started.rst

This should be turned into an example in here (https://github.com/metatensor/metatomic/tree/main/python/examples) I think

#167 (comment)

Luthaf · 2026-03-13T09:52:04Z

docs/src/engines/torch-sim-model-loading.rst

This is a lot more verbose than the documentation we have for ASE ^_^. I'm not against it, but we need to think a bit how to show this.

#167 (comment)

python/metatomic_torchsim/README.md

tox.ini

@Luthaf

- Remove support for loading .ckpt files directly - Remove 'pet-mad' shortcut (requires metatrain) - Update documentation to point users to upet for model export - Remove metatrain from optional dependencies Metatrain checkpoints should now be exported using upet before using with torchsim: pip install upet && upet export model.ckpt Addresses review comment from @Luthaf on PR metatensor#167

@Luthaf

- Remove support for loading .ckpt files directly - Remove 'pet-mad' shortcut (required metatrain) - Update documentation to point users to upet for model export - Remove metatrain from optional dependencies Metatrain checkpoints should now be exported using upet before using with torchsim: pip install upet && upet export model.ckpt Addresses review comment from @Luthaf on PR metatensor#167

- Remove _memory_scales_with attribute (generic statement not needed) - Remove pytest tool options from pyproject.toml - Remove torchsim-docs tox environment (docs don't exist)

docs/src/engines/torch-sim.rst

python/metatomic_torchsim/tests/model_loading.py

Also need to build the wheels on CI

CompRhys · 2026-03-17T13:40:00Z

thanks for the great work here guys!

It will hold the TorchSim <=> metatomic integration as a standalone module. Co-Authored-By: Rhys Goodall <rhys.goodall@outlook.com> Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>

CompRhys commented Feb 26, 2026

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CompRhys mentioned this pull request Feb 26, 2026

Move Metatomic to external model posture TorchSim/torch-sim#432

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HaoZeke force-pushed the main branch from 9e5d109 to 79a66c0 Compare March 1, 2026 21:46

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HaoZeke force-pushed the main branch from d46d0e5 to cb40c82 Compare March 3, 2026 16:12

HaoZeke marked this pull request as ready for review March 3, 2026 23:43

Luthaf mentioned this pull request Mar 10, 2026

Split ase integration into a separate metatomic-ase package #177

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HaoZeke mentioned this pull request Mar 13, 2026

feat(torchsim): add variants support for model outputs CompRhys/metatomic#1

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CompRhys changed the title ~~Upstream metatomic TorchSim model~~ Add torch-sim integration into a separate metatomic-torchsim package Mar 13, 2026

CompRhys changed the title ~~Add torch-sim integration into a separate metatomic-torchsim package~~ Add torch-sim integration as a separate metatomic-torchsim package Mar 13, 2026

HaoZeke requested a review from Luthaf March 16, 2026 16:24

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Luthaf force-pushed the main branch 2 times, most recently from bc365b2 to 2500857 Compare March 17, 2026 10:26

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Luthaf force-pushed the main branch 3 times, most recently from 1d01bd8 to f53ce49 Compare March 17, 2026 13:34

Create a metatomic-torchsim package

02a52b3

It will hold the TorchSim <=> metatomic integration as a standalone module. Co-Authored-By: Rhys Goodall <rhys.goodall@outlook.com> Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>

Luthaf force-pushed the main branch from f53ce49 to 02a52b3 Compare March 17, 2026 13:47

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Luthaf merged commit b5b3598 into metatensor:main Mar 17, 2026
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This was referenced Mar 17, 2026

Paper cuts post torchsim migration #179

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Update the metadata for metatomic-torchsim #180

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CompRhys mentioned this pull request Mar 17, 2026

Use upstreamed Metatomic model TorchSim/torch-sim#510

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CompRhys commented Feb 26, 2026

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