Version 2.3.0

New features

• Allow manual definition of train/test set (add set=train/test after begin in
  input.data).
• Additional symmetry function log output, extra column spread.
• Structure remap() function is now available in pynnp.

Maintenance

• Fixed CI: Cython updated to version 3.0+, added __rmul__ to Vec3D in
  pynnp.

Important changes

• Synchronized LAMMPS developer build with LAMMPS-distributed source: Finally
  switched to pair style hdnnp everywhere.

Documentation

• Removed old nnp pair style description page.
• Updated LAMMPS interface build instructions page.
• Added train/test set split documentation.

Version 2.2.0

New features

• Normalization procedure on-the-fly via nnp-train, keyword normalize_data_set.
• New normalization scheme based on force predictions.
• New keyword force_energy_ratio for nnp-train.
• Additional neighbor statistics output from nnp-scaling.
• New tool nnp-checkdw (for testing purposes).

Important changes

• New CI via Github Actions.
• Use self-compiled doxygen for API docs, use version 1.9.4.

Bugfixes

• Fixed missing atomic energy offsets for LAMMPS interface.
• Fixed NaNs from nnp-dist when running mixed data sets.
• Fixed bugs in pynnp examples.

Version 2.1.4

New features

• Changed build behavior for LAMMPS interface to conform with PR (lammps/lammps#2626)

Version 2.1.3

Bugfixes

• Fixed bug in nnp-scaling which could cause segfaults (MPI only).

Version 2.1.2

New features

• New tool to check numeric vs. analytic forces

Bugfixes

• Fixed critical bug for large cutoff values (large compared to lattice vectors)

Version 2.1.1

New features

• Now compatible with latest LAMMPS stable release 29Oct2020
• Improved EW warnings in LAMMPS
• Citation header in screen output
• Restructured training to prepare for multi-network HDNNPs (e.g. 4G-HDNNP)
• New training "properties" can be added more easily now

Bugfixes

• Fixed bugs in makefiles
• Fixed bug when creating scaling data

Version 2.1.0

New features

• Polynomial symmetry functions (Martin P. Bircher and Andreas Singraber)
• Better symmetry function cache mechanism

Important changes

• Documentation updates (API docs in Sphinx via Breathe)

Version 2.0.3

New features

• Tool nnp-scaling puts out rejected configurations into a separate file.

Version 2.0.2

Bugfixes

• Bugfix in CabanaMD interface: SF group initialization

Version 2.0.1

Bugfixes

• Fix bug in makefile which sometimes causes a failed build due to parallel execution