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docs(optimize): document post-hoc convergence check#561

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docs(optimize): document post-hoc convergence check#561
lil-lon wants to merge 1 commit into
TorchSim:mainfrom
lil-lon:docs/optimize-convergence-note

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@lil-lon lil-lon commented May 14, 2026

Summary

Closes #542 with the docs-only approach as suggested.

  • Added a Notes section to the optimize docstring describing the behavior where final_state is returned even when max_steps is reached, and documented the post-hoc check
  • Mirrored the same explanation in the high-level tutorial's Geometry Optimization section

I also checked that the documents are properly rendered locally.

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.

@CompRhys CompRhys requested a review from thomasloux May 14, 2026 21:00
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Convergence and crystal relaxation

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