- Add environment.yml file for conda based GitHub actions
2024.3.4
- Removed pytorch-ignite dependency to enable conda-forge build - Removed accelerate package, instead use torch.DataParallel - Removed train_folder.py and train_folder_ff.py, instead use train_alignn.py - Increase coverage by adding a phonon test
- Added multiple ALIGNN-FF and Catalyst specific pretrained models - Added options to save best and last models - Updated restart model path option - Added line graph on fly option
2023.07.10
- Moved ALIGNN-FF models to figshare to reduce GitHub repo size.