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ur-whitelab / hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
https://hoomd-tf.readthedocs.io
MIT License
30 stars 8 forks source link

CGGraph Code #331

Closed whitead closed 2 years ago

whitead commented 2 years ago

Hi @geemi725 and @RainierBarrett. Not sure which of you wrote the code, but the CI fails right now on a unit test about iterating CG structures from MDAnalysis. Please take a look