Adding the LPR example to the software cookbook #48
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Pinning @Luthaf to follow up on the quick chat about updating the flake8 config to bypass E203 error with the slices. |
Luthaf
reviewed
Mar 26, 2024
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I did a rebase to master. |
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from our point of view, it is finished. |
DavideTisi
approved these changes
Mar 28, 2024
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Hello all,
In this PR, we have re-vamped and simplified one of the notebooks coming from the original LPR publication for the software cookbook. It's a simple yet straightforward example of how one can go from structures to computing the SOAP descriptors, then performing the LPR analysis, and studying the changes before and after dataset modification.
Would be nice to get this merged in. Let us know of any changes you would like to request. (Co-authored by @fgrassel)