Add support for Torchsim #1335

orionarcher · 2025-11-23T18:14:03Z

Summary

This PR adds support for TorchSim, namely:

Utilities to convert the live TorchSim objects (e.g. TrajectoryReporter) into configurable schema with equivalent features
Input and output schema for integrate, optimize and static functions
Makers for integrate, optimize and static jobs

NOTE: this PR uses StrEnum's which are not supported in python 3.10, see #1334

Additional dependencies introduced (if any)

torchsim==0.4.1
python>=3.11

Checklist

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title.

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esoteric-ephemera · 2025-12-03T17:08:33Z

src/atomate2/torchsim/core.py

+    if model_type == TSModelType.FAIRCHEMV1:
+        from torch_sim.models.fairchem_legacy import FairChemV1Model
+
+        return FairChemV1Model(model=model_path, **model_kwargs)
+    if model_type == TSModelType.FAIRCHEM:
+        from torch_sim.models.fairchem import FairChemModel
+
+        return FairChemModel(model=model_path, **model_kwargs)
+    if model_type == TSModelType.GRAPHPESWRAPPER:
+        from torch_sim.models.graphpes import GraphPESWrapper
+
+        return GraphPESWrapper(model=model_path, **model_kwargs)
+    if model_type == TSModelType.MACE:
+        from torch_sim.models.mace import MaceModel
+
+        return MaceModel(model=model_path, **model_kwargs)
+    if model_type == TSModelType.MATTERSIM:
+        from torch_sim.models.mattersim import MatterSimModel
+
+        return MatterSimModel(model=model_path, **model_kwargs)
+    if model_type == TSModelType.METATOMIC:
+        from torch_sim.models.metatomic import MetatomicModel
+
+        return MetatomicModel(model=model_path, **model_kwargs)
+    if model_type == TSModelType.NEQUIPFRAMEWORK:
+        from torch_sim.models.nequip_framework import NequIPFrameworkModel
+
+        return NequIPFrameworkModel(model=model_path, **model_kwargs)
+    if model_type == TSModelType.ORB:
+        from torch_sim.models.orb import OrbModel
+
+        return OrbModel(model=model_path, **model_kwargs)


For readability, can this block be refactored into a dict like:

import importlib model_to_import_str = { "FAIRCHEMV1": "torch_sim.models.fairchem_legacy.FairChemV1Model", "FAIRCHEM": "torch_sim.models.fairchem.FairChemModel", ... } model_module, model_class = model_to_import_str[TSModelType[model_type]].rsplit(".",1) return getattr(importlib.import_module(model_module),model_class)(model=model_path, **model_kwargs)

esoteric-ephemera · 2025-12-03T17:12:08Z

src/atomate2/torchsim/schema.py

+    all_properties: list[dict[str, np.ndarray]] = Field(
+        ..., description="List of calculated properties for each structure."
+    )
+
+    model_config = ConfigDict(arbitrary_types_allowed=True)


Can the properties not be cast to a list or other built-in? arbitrary_types_allowed eliminates the benefits of type checking here

src/atomate2/torchsim/schema.py

esoteric-ephemera · 2025-12-03T17:17:02Z

pyproject.toml

    "quippy-ase>=0.9.14; python_version < '3.12'",
    "sevenn>=0.9.3",
    "torchdata<=0.7.1",                            # TODO: remove when issue fixed
+    "torch_sim==0.4.1",


Move to its own optional import block since the module is currently distinct from the forcefields

esoteric-ephemera

Some general comments besides the ones on specific lines:

The TS prefixing in makers, enums, etc. is confusing given that TS is probably more familiar as "transition state" than "torchsim" - can you change this to TorchSim?
Are you envisioning this being added as a separate (as its currently implemented) or additive module to the existing forcefields stuff? If the latter, the schemas would have to be merged for the job outputs

reduce redundancy in initialization logic

orionarcher · 2025-12-05T20:46:02Z

The TS prefixing in makers, enums, etc. is confusing given that TS is probably more familiar as "transition state" than "torchsim" - can you change this to TorchSim?

Good call.

Are you envisioning this being added as a separate (as its currently implemented) or additive module to the existing forcefields stuff? If the latter, the schemas would have to be merged for the job outputs

I think this should be a separate module. It would be really messy to integrate it with the existing forcefields stuff. TorchSim generally expects many -> many calculations (list[structure] -> list[structure]) and has different output files and such.

JaGeo · 2025-12-05T20:51:23Z

@orionarcher #1196 ?

orionarcher · 2025-12-05T21:03:11Z

Encouraging! In that case, let me reframe. It looks like it would be possible, but I anticipate it would be a major headache, one I am reluctant to take on.

Though they both run MLIPs, ASE and TorchSim are different software packages with pretty different APIs. I don't see a major reason to have them share schema or logic. The forcefields module is hewn pretty closely to the ASE schema and embraces the paradigms of that package. While in principle I appreciate they are doing basically the same thing (take in strucuture -> repeatedly evaluate MLIP -> generate trajectory + final structure) so many of the norms and expectations of the software are different that I don't think integration would make either interface any better.

JaGeo · 2025-12-05T21:07:23Z

The motivation should always be the following:
If you have a similar schema people can replace their current code using forcefields easily with torchsim. This includes larger workflows.

orionarcher · 2025-12-05T21:21:11Z

I hear you and I am sympathetic to that argument. In this case, I feel there is a tradeoff between the immediate adoptability of the TorchSim interface and it's overall quality. After looking back and forth at the ASE and TorchSim schema for the past 15 minutes, I don't think it's possible to adapt the TorchSim API to fit the ASE schemas without adding complexity, reducing readability, and making the overall API less natural and maintainable.

I would love for users currently using ASE to be able to quickly and reliably switch to TorchSim but it's not clear to me that equating the schemas is the best way to do that. I would be happy to write a transition guide outlining the schema differences and how to transition from ASE -> TorchSim and add it to this PR.

esoteric-ephemera · 2025-12-08T17:24:05Z

pyproject.toml

    "deepmd-kit>=2.1.4",
 ]
+torchsim = [
+    "torch-sim-atomistic==0.4.1",


Is a version pin on python needed?

torchsim = [ "torch-sim-atomistic==0.4.1, py>3.11", ]

Saw python 3.11 is being skipped for the tests

Yes! I didn't actually know you could do that. TorchSim, unfortunately, only supports python >= 3.12.

EDIT: > to >=

whoops, yes. > 3.12 would be even sillier 😅

orionarcher · 2025-12-08T19:15:40Z

@JaGeo @esoteric-ephemera do you have any idea why the abinit tests might be failing here? This seems unrelated to any changes I made wrt TorchSim?

==================================== ERRORS ====================================
_______________ ERROR collecting tests/abinit/jobs/test_base.py ________________
tests/abinit/jobs/test_base.py:6: in <module>
    from abipy.abio.inputs import AbinitInput
../../../micromamba/envs/a2/lib/python3.12/site-packages/abipy/abio/inputs.py:36: in <module>
    from abipy.flowtk import PseudoTable, Pseudo, AbinitTask, AnaddbTask, ParalHintsParser, NetcdfReader
../../../micromamba/envs/a2/lib/python3.12/site-packages/abipy/flowtk/__init__.py:12: in <module>
    from .qadapters import show_qparams, all_qtypes
../../../micromamba/envs/a2/lib/python3.12/site-packages/abipy/flowtk/qadapters.py:311: in <module>
    _EXCL_NODES_FILE = _ExcludeNodesFile()
                       ^^^^^^^^^^^^^^^^^^^
../../../micromamba/envs/a2/lib/python3.12/site-packages/abipy/flowtk/qadapters.py:289: in __init__
    if not os.path.exists(self.DIRPATH): os.makedirs(self.DIRPATH)
                                         ^^^^^^^^^^^^^^^^^^^^^^^^^
<frozen os>:225: in makedirs
    ???
E   FileExistsError: [Errno 17] File exists: '/home/runner/.abinit/abipy'
================================ tests coverage ================================
_______________ coverage: platform linux, python 3.12.12-final-0 _______________

Coverage XML written to file coverage.xml
=========================== short test summary info ============================
ERROR tests/abinit/jobs/test_base.py - FileExistsError: [Errno 17] File exists: '/home/runner/.abinit/abipy'
============= 133 passed, 12 skipped, 1 error in 370.68s (0:06:10) =============

esoteric-ephemera · 2025-12-08T20:00:46Z

I think you can safely ignore it, can happen with parallel runners and there should be a fix for this in the next release of abipy

orionarcher · 2025-12-08T20:16:34Z

Other than the unrelated failing tests, I think this is ready to merge? The tests are passing locally and I think all the suggestions are addressed.

orionarcher added 4 commits November 21, 2025 16:09

untested update of core logic and organization to match quacc

6fd7ccd

ignore uv lock file

ae5e289

write tests and get them passing

3aca26e

lint

a5d313c

esoteric-ephemera reviewed Dec 3, 2025

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src/atomate2/torchsim/schema.py Outdated Show resolved Hide resolved

esoteric-ephemera reviewed Dec 3, 2025

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esoteric-ephemera requested changes Dec 3, 2025

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orionarcher and others added 6 commits December 5, 2025 15:06

TS -> TorchSim

1e266e6

split out torchsim tests in pyproject

c2935b9

refactor to single TorchSimCalculation schema to avoid union types

703d8a8

remove arrays and arbitrary types

188f070

reduce redundancy in initialization logic

add torchsim dep to testing

589fc35

Merge branch 'main' into torchsim

e3b2330

fix import in testing.yml and pyproject.toml

bfbd2a3

orionarcher and others added 2 commits December 5, 2025 16:40

skip torchsim tests if not on python 3.12

b4171c5

Merge branch 'main' into torchsim

ac7c932

esoteric-ephemera reviewed Dec 8, 2025

View reviewed changes

orionarcher and others added 2 commits December 8, 2025 13:50

try locking py >= 3.12 in install

daeb490

Merge branch 'main' into torchsim

340c532

Add support for Torchsim #1335

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Additional dependencies introduced (if any)

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