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 PeriodicPairIndexerhippynn/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
Doc Strings.
Remove GraphViz code in ase_interface/calculator.py
PyTorch module to filter various pair_lists (
pair_dist
,pair_first
, ...) by distance inpair_first
.hippynn/hippynn/layers/pairs/filters.py
Graph Nodes
OpenFilter
andPeriodicFilter
. Structure is similar to existingOpenPairIndexer
andPeriodicPairIndexer
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
ase_interface/calculator.py