* Extend the functionality of ASE-interface for molecular systems and include more different ensembles. (kenko911) * Improve the dgl graph construction and fix the if statements for stress and atomwise training. (kenko911) * Refactored MEGNetDataset and M3GNetDataset classes with optimizations.
0.8.2
* Add site-wise predictions for Potential. (lbluque) * Enable CLI tool to be used for multi-fidelity models. (kenko911) * Minor fix for model version for DIRECT model.
0.8.1
* Fixed bug with loading of models trained with GPUs. * Updated default model for relaxations to be the `M3GNet-MP-2021.2.8-DIRECT-PES model`.
0.8.0
* Fix a bug with use of set2set in M3Gnet implementation that affected intensive models such as the formation energy model. M3GNet model version is updated to 2 to invalidate previous models. Note that PES models are unaffected. (kenko911)
0.7.1
* Minor optimizations for memory and isolated atom training (kenko911)