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Neighbor list (functional)#297

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arminshzd wants to merge 5 commits intoSSAGESLabs:mainSSAGESLabs/PySAGES:mainfrom arminshzd:nlist_funcarminshzd/PySAGES:nlist_funcCopy head branch name to clipboard

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Commits on Jan 18, 2024

• initial commit of the nlist submodule. Contains initial implementations of cell list and verlet list methods for generating neighborlists.

  

  Armin Shayesteh Zadeh

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  Armin Shayesteh Zadeh

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• Reworked initialization and update of CellList object. Cleaner now.

  

  Armin Shayesteh Zadeh

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  Armin Shayesteh Zadeh

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Commits on Feb 8, 2024

• Rewrite of the nlist branch in functional form.

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Commits on Feb 15, 2024

• Fix to minimum image convention in verlet list method.

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Commits on Feb 16, 2024

• Added jax_md comparisons. Changed the _is_neighbor criterion to <cutoff rather than <=cut_off

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