Develop - #15

Merged

knc6 merged 9 commits into

mainfrom

Aug 14, 2026

Commits on Aug 8, 2026

FF models: rename matpes_smooth->matpes_pbe; add matpes_r2scan (figshare 33190782) and make it the default force field
knc6
committed
3cb8978

Commits on Aug 9, 2026

Add optional ZBL short-range repulsion to alignn_atomwise_pure (LAMMPS-safe)
knc6
committed
e97089e
forward_tensors: match builder line graph via three_body_cutoff; add OpenMM exporter
knc6
committed
43d0c47

Commits on Aug 10, 2026

ZBL: guard forward(g) ZBL term with calculate_gradient so it only applies to force-field (energy/force) models, never property/multi-output ones that share the class
knc6
committed
ac61adb
ZBL: auto-enable for force fields via calculate_gradient when use_zbl unset (Optional[bool]=None); explicit True/False still overrides. FF example config: use_zbl=True
knc6
committed
1ae2e09

Commits on Aug 12, 2026

Commits on Aug 14, 2026

Update setup.py
knc6
committed
628364a