Develop - #14

Merged

knc6 merged 15 commits into

mainfrom

Aug 6, 2026

Commits on Jul 9, 2026

Fix: pass three_body_cutoff to test-set graph build (data.py) and FF calculator inference (ff/calculators.py)
knc6
committed
4c1664d

Commits on Jul 10, 2026

Fix: always tile per-structure stress/extra_features across nodes (fixes 'got 2 and 3' crash on 3-atom cells, e.g. MATPES stress training)
knc6
committed
2d347ae

Commits on Jul 13, 2026

Make examples, tests, README use pure-PyTorch path (no DGL required)
knc6
committed
1a9e6a1

Commits on Jul 20, 2026

Fix three DDP/LMDB bugs in multi-GPU training path
Kamal Choudhary
committed
3b2b69d

Commits on Jul 21, 2026

Add resumable checkpoints for walltime-limited training
Kamal Choudhary
committed
a515c05

Commits on Jul 22, 2026

Support multi-node DDP training
Kamal Choudhary
committed
c0e3cf5

Commits on Jul 30, 2026

Commits on Aug 3, 2026

ALIGNN 2.0: url-based pretrained2 registry; set matpes_smooth (2/2/128 smooth-cutoff, MATPES ep100) as default ALIGNN-FF
knc6
committed
e1d88eb

Commits on Aug 6, 2026