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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

Universe.trajectory does not get updated based on the atom selection group in iter_from_trajectory #254

Closed mehradans92 closed 3 years ago

mehradans92 commented 3 years ago

When running iter_from_traj_function, the atom group selection option only updates the nlist but not the MDAnalysis.coordinates.base.Timestep. This can cause shape incompatibilities if user tries to process ts.forces or ts.positions along with the nlist output from iter_from_traj.