Molgrid

Latest version: v0.5.5

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0.2.0

Implementation of higher order gradients (can backpropagate through the gradient calculation of the Coords2Grid pytorch layer). Introduce notion of epochs, including support for iterating an epoch at a time rather than continuously. Fixed bug with duplicate_poses. Support for truncated gradient representation.

0.1.3

Documentation improvements and bug fix for using molcaches with custom typers.

0.1.2

Various bug fixes, error message improvments, and documentation improvements.
Add num_copies option to ExampleProvider
Implemented interator interface to ExampleProvider

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