New features
- Allow manual definition of train/test set (add
set=train/test
afterbegin
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__
toVec3D
in
pynnp.
Important changes
- Synchronized LAMMPS developer build with LAMMPS-distributed source: Finally
switched to pair stylehdnnp
everywhere.
Documentation
- Removed old
nnp
pair style description page. - Updated LAMMPS interface build instructions page.
- Added train/test set split documentation.