lanl / hippynn

python library for atomistic machine learning
https://lanl.github.io/hippynn/
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Filters for Pair Indexers #26

Closed sakibmatin closed 1 year ago

sakibmatin commented 1 year ago

PyTorch module to filter various pair_lists (pair_dist, pair_first, ...) by distance in pair_first. hippynn/hippynn/layers/pairs/filters.py

Graph Nodes OpenFilter and PeriodicFilter. Structure is similar to existing OpenPairIndexer and PeriodicPairIndexer hippynn/hippynn/graphs/nodes/pairs.py

ASE graph construction automatically uses Filters whenever multiple PairIndexers are present in the model.
hippynn/hippynn/interfaces/ase_interface/calculator.py

TODO

sakibmatin commented 1 year ago

Can be merged in. The Unit test for ASE graph construction may be overkill.