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.