TensorMol
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Incremental NL build
Faster incremental NL build, perhaps in Tensorflow if that can be faster. This NL will also have a different format.
- The algorithm is to loop neighbors of neighbors, and look for new neighbors in range.
- it takes as it's argument a mol X maxnatom X maxneighbors tensor, and a coordinate tensor (mol X maxnatom X 3)
- it returns a neighbor tensor of the same shape.