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Added neighborlist from MatScipy package #421

Merged
merged 7 commits into from
Jul 22, 2022
Merged

Added neighborlist from MatScipy package #421

merged 7 commits into from
Jul 22, 2022

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mgastegger
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Added the MatScipyNeighborList transform based on the efficient neighborlist implementation in the MatScipy package.

Since a cell is needed for the neighborlist to work, a cell is generated automatically based on the extent of the molecule in xyz direction if none is present.

Changed all neighborlist defaults from ASENeighborList to MatScipyNeighborList.

@mgastegger mgastegger requested a review from ktschuett July 21, 2022 14:51
@ktschuett ktschuett merged commit 7edc56d into dev Jul 22, 2022
@ktschuett ktschuett deleted the mg/matscipy_nbl branch July 22, 2022 08:08
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2 participants