v2.0.0

New Features

• TensorFlow 2.0 now required
• Keras models replace computation graphs
• It is no longer required to save/load models for use
• Training is handled by Keras/TF functions now
• Getting values no longer requires save/load, instead everything is accessible in Python

Breaking Changes

• All code must be rewritten following new syntax
• feeddict is no longer supported
• graphbuilder is now SimModel, which must be subclassed
• Mol batching is now MolSimModel, which must be subclassed
• All graphbuilder methods (e.g., compute_rdf) are now functions
• Code that duplicates Keras functionality is removed:
  • checkpoint management, model save/load
  • saving values, computing means, other metrics
  • saving values over time is now done by tensorboard or other TF/Keras approaches
• How forces are computed must be explicit and virials are no longer implicit (use modify_virial flag)
• You can no longer save tensors, instead output what you would like to save in your model code
• EDS is now layer (EDSLayer)
• Running from a trajectory is now done via a generator

Enhancements

• There is no more multiprocessing required
• Benchmarks are significantly faster