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Add a built-in filter for NL calculation results #167

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Add a built-in filter for NL calculation results #167

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@GardevoirX GardevoirX commented Feb 4, 2025 •
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This allows users pre-computing the neighbor list with a larger cutoff and then filtering the neighbors based on a smaller cutoff, leading to a faster tuning on the cutoff.

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  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
  • Issue referenced (for PRs that solve an issue)?

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  • CHANGELOG updated with public API or any other important changes?

📚 Documentation preview 📚: https://torch-pme--167.org.readthedocs.build/en/167/

@GardevoirX GardevoirX linked an issue Feb 4, 2025 that may be closed by this pull request
Add a built-in neighbor list "filter" for tuning functions #151
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Add a built-in neighbor list "filter" for tuning functions
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