v0.5.5

Addition of MolIterDataset for better integration with pytorch. CUDA 12.5 compatibility.

v0.5.4

Add ability to save and load memory caches from example provider.

v0.5.3

Minor build and API improvements.

v0.5.2

Expose CoordCache in python interface to make it easier to efficiently read molecular data without using types files.

Minor fixes for modern compilers.

v0.5.1

Minor tweaks from 0.5 (which provided grid interp support) for better handling of multiple devices and better documentation/error messages.

v0.2.1

Bug fixes

v0.2.0

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.

v0.1.3

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

v0.1.2

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