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Since this was approved before being accidentally closed, I'm going to just go ahead and merge. |
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Pull Request Summary
The last PR (#274) got closed accidentally and I can't reopen for some reason.
This relates to some of the changes suggested in Issue #269. Specifically, this streamlines the Neighborlist for training. The code has changed quite a bit since these initial classes had been sketched out, and this should hopefully make things clearer and make the code easier to read. This also will reduce the need to massage the config dict inputs related to the neighbor list cutoff that currently needs to be done.
Key changes
Notable points that this PR has either accomplished or will accomplish.
NeighborListclass is merged in theCalculateInteractingPairsclass.Neighborlistclass has been removed.CalculateInteractingPairsis renamedNeighborListForTrainingand moved to the neighbors.py filePairListclass has been moved to the neighbors.py fileAssociated Issue(s)
Pull Request Checklist