v0.5

Bug Fixes

• Types are now correctly translated to TF

v0.4

New Features

• Added experiment directed simulation biasing to htf.

Enhancements

• Added box dimension to computation graph (graph.box and graph.box_size)
• Can now wrap position derived distances with graph.wrap_vector
• Made it possible to specify period for out_nodes

Bug Fixes

• Fixed dangling list element in rev_mol_indices

v0.3

Enhancements

• Batching by molecule now has a atom id to mol id/atom id look-up (rev_mol_indices)
• Version string is visible in package
• Example models now take an argument specifying where to save them
• When batching, atom sorting is automatically disabled
• compute_pairwise_potential now outputs force as well as potential

Bug Fixes

• Computing nlist in TF now correctly sorts when requested
• Fixed Mac OS specific issues for compiling against existing HOOMD-blue install
• Running mean computation variables are now marked as untrainable

v0.2

New Features

• Added attach batch_size argument enabling batching of TF calls
• Can now batch by molecule, enabling selection/exclusion of molecules
• Added XLA option to improve TF speed
• Now possible to compile the plugin after hoomd-blue install
• Changed name of package to htf instead of tensorflow_plugin

Enhancements

• Changed output logging to only output TF items to the tf_manager.log and
• Log-level is now consistent with hoomd
• Added C++ unit tests skeleton in the same format as HOOMD-blue. Compile with -DBUILD_TESTING=ON to use.
• Switched to hoomd-blue cuda error codes
• Added MPI tests with domain decomposition
• Improved style consistency with hoomd-blue
• Cmake now checks for TF and hoomd versions while building hoomd-tf.