Fixed double-counting of periopdic image pairs

Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

BSD 3-Clause "New" or "Revised" License

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Fixed double-counting of periopdic image pairs #260

Closed Luthaf closed 8 months ago

Luthaf commented 12 months ago

This was found by @liam-o-marsh in #240, and I cherry-picked it to merge the fix quicker.

Ping @rosecers who wants to use this!

:books: Documentation preview :books:: https://rascaline--260.org.readthedocs.build/en/260/

rosecers commented 12 months ago

Much appreciated on my end! Code looks great to this noob -- let me know if you want a formal review from me.

Luthaf commented 12 months ago

I think the NeighborsList calculator is now wrong with these changes, around here: https://github.com/Luthaf/rascaline/blob/2851d47ab3471057f3794ac2b48b0417add2f748/rascaline/src/calculators/neighbor_list.rs#L568-L571

The condition should account for the cell shift as well.

github-actions[bot] commented 12 months ago

Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system