- First 1.0.0 release to reflect the maturity of the matgl code! All changes below are the efforts of kenko911. - Equivariant TensorNet and SO3Net are now implemented in MatGL. - Refactoring of M3GNetCalculator and M3GNetDataset into generic PESCalculator and MGLDataset for use with all models instead of just M3GNet. - Training framework has been unified for all models. - ZBL repulsive potentials has been implemented.
0.9.2
* Added Tensor Placement Calls For Ease of Training with PyTorch Lightning (melo-gonzo). * Allow extraction of intermediate outputs in "embedding", "gc_1", "gc_2", "gc_3", and "readout" layers for use as atom, bond, and structure features. (JiQi535)
0.9.1
* Update Potential version numbers.
0.9.0
* set pbc_offsift and pos as float64 by lbluque in https://github.com/materialsvirtuallab/matgl/pull/153 * Bump pytorch-lightning from 2.0.7 to 2.0.8 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/155 * add cpu() to avoid crash when using ase with GPU by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/156 * Added the united test for hessian in test_ase.py to improve the coverage score by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/157 * AtomRef Updates by lbluque in https://github.com/materialsvirtuallab/matgl/pull/158 * Bump pymatgen from 2023.8.10 to 2023.9.2 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/160 * Remove torch.unique for finding the maximum three body index and little cleanup in united tests by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/161 * Bump pymatgen from 2023.9.2 to 2023.9.10 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/162 * Add united test for trainer.test and description in the example by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/165 * Bump pytorch-lightning from 2.0.8 to 2.0.9 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/167 * Sequence instead of list for inputs by lbluque in https://github.com/materialsvirtuallab/matgl/pull/169 * Avoiding crashes for PES training without stresses and update pretrained models by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/168 * Bump pymatgen from 2023.9.10 to 2023.9.25 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/173 * Allow to choose distribution in xavier_init by lbluque in https://github.com/materialsvirtuallab/matgl/pull/174 * An example for the simple training of M3GNet formation energy model is added by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/176 * Directed line graph by lbluque in https://github.com/materialsvirtuallab/matgl/pull/178 * Bump pymatgen from 2023.9.25 to 2023.10.4 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/180 * Bump torch from 2.0.1 to 2.1.0 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/181 * Bump pymatgen from 2023.10.4 to 2023.10.11 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/183 * add testing to m3gnet potential training example by lbluque in https://github.com/materialsvirtuallab/matgl/pull/179 * Update Training a MEGNet Formation Energy Model with PyTorch Lightnin… by 1152041831 in https://github.com/materialsvirtuallab/matgl/pull/185 * Bump pymatgen from 2023.10.11 to 2023.11.12 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/187 * dEdLat contribution for stress calculations is added and Universal Potentials are updated by kenko911 in https://github.com/materialsvirtuallab/matgl/pull/189 * Bump torch from 2.1.0 to 2.1.1 by dependabot in https://github.com/materialsvirtuallab/matgl/pull/190
New Contributors
* 1152041831 made their first contribution in https://github.com/materialsvirtuallab/matgl/pull/185
* 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.