- Fix dependency issues with DGL. Pinning to DGL<=2.1.0 for now, which have versions for all OSes.
1.2.1
- Bug fix for pbc dtype on Windows systems.
1.2.0
- Release of MatPES-based models. - Pin DGL and PyTorch dependencies to 2.2.0 to ensure compatibility with Mac.
1.1.3
- Improve the memory efficiency and speed of three-body interactions. (kenko911) - FrechetCellFilter is added for variable cell relaxation in Relaxer class. (kenko911) - Smooth l1 loss function is added for training. (kenko911)
1.1.2
- Move AtomRef Fitting to numpy to avoid bug (BowenD-UCB) - NVE ensemble added (kenko911) - Migrate from pytorch_lightning to lightning.
1.1.1
- Pin dependencies to support latest DGL 2.x. kenko911