Skip to content

Version 2.3.0

Latest
Compare
Choose a tag to compare
@singraber singraber released this 22 Nov 23:47
· 108 commits to master since this release

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.