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Add support for Torchsim #1335

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Add support for Torchsim #1335

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6fd7ccd
untested update of core logic and organization to match quacc
orionarcher Nov 21, 2025
ae5e289
ignore uv lock file
orionarcher Nov 23, 2025
3aca26e
write tests and get them passing
orionarcher Nov 23, 2025
a5d313c
lint
orionarcher Nov 23, 2025
1e266e6
TS -> TorchSim
orionarcher Dec 5, 2025
c2935b9
split out torchsim tests in pyproject
orionarcher Dec 5, 2025
703d8a8
refactor to single TorchSimCalculation schema to avoid union types
orionarcher Dec 5, 2025
188f070
remove arrays and arbitrary types
orionarcher Dec 5, 2025
589fc35
add torchsim dep to testing
orionarcher Dec 5, 2025
e3b2330
Merge branch 'main' into torchsim
orionarcher Dec 5, 2025
bfbd2a3
fix import in testing.yml and pyproject.toml
orionarcher Dec 5, 2025
b4171c5
skip torchsim tests if not on python 3.12
orionarcher Dec 5, 2025
ac7c932
Merge branch 'main' into torchsim
orionarcher Dec 8, 2025
daeb490
try locking py >= 3.12 in install
orionarcher Dec 8, 2025
340c532
Merge branch 'main' into torchsim
orionarcher Dec 8, 2025
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1 change: 1 addition & 0 deletions .gitignore
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Expand Up @@ -26,6 +26,7 @@ develop-eggs
.installed.cfg
lib
lib64
uv.lock

# Installer logs
pip-log.txt
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1 change: 1 addition & 0 deletions pyproject.toml
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Expand Up @@ -62,6 +62,7 @@ forcefields = [
"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",
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@esoteric-ephemera esoteric-ephemera Dec 3, 2025

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

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@orionarcher orionarcher Dec 5, 2025

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Done

]
approxneb = ["pymatgen-analysis-diffusion>=2024.7.15"]
ase = ["ase>=3.26.0"]
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5 changes: 5 additions & 0 deletions src/atomate2/torchsim/__init__.py
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@@ -0,0 +1,5 @@
"""TorchSim module for atomate2."""

from atomate2.torchsim.core import TSIntegrateMaker, TSOptimizeMaker, TSStaticMaker

__all__ = ["TSIntegrateMaker", "TSOptimizeMaker", "TSStaticMaker"]
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