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@thomasloux
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Summary

Added integrators in the docs

Checklist

Before a pull request can be merged, the following items must be checked:

  • Doc strings have been added in the Google docstring format.
  • Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.

We highly recommended installing the prek hooks running in CI locally to speedup the development process. Simply run pip install prek && prek install to install the hooks which will check your code before each commit.

@thomasloux
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Note:

  • Why does NPTLangevinState inherit from SimState and not MDState?
  • I don't know where the NPT Langevin comes from? Anyone has a reference?

@CompRhys
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I will merge this and fix the docs build issues (unrelated) in another PR.

@CompRhys CompRhys merged commit a8a4bbb into TorchSim:main Oct 18, 2025
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2 participants