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Incremental NL build #21

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jparkhill opened this issue Dec 31, 2017 · 0 comments

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jparkhill commented Dec 31, 2017

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.

jparkhill assigned jparkhill and jeherr

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