v1.1.1

• Pin dependencies to support latest DGL 2.x. @kenko911

v1.1.0

• Implementation of CHGnet + pre-trained models. (@BowenD-UCB)

v1.0.0

• 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.

v0.9.2

• 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)

v0.9.1

• Update Potential version numbers.

v0.9.0

• set pbc_offsift and pos as float64 by @lbluque in #153
• Bump pytorch-lightning from 2.0.7 to 2.0.8 by @dependabot in #155
• add cpu() to avoid crash when using ase with GPU by @kenko911 in #156
• Added the united test for hessian in test_ase.py to improve the coverage score by @kenko911 in #157
• AtomRef Updates by @lbluque in #158
• Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in #160
• Remove torch.unique for finding the maximum three body index and little cleanup in united tests by @kenko911 in #161
• Bump pymatgen from 2023.9.2 to 2023.9.10 by @dependabot in #162
• Add united test for trainer.test and description in the example by @kenko911 in #165
• Bump pytorch-lightning from 2.0.8 to 2.0.9 by @dependabot in #167
• Sequence instead of list for inputs by @lbluque in #169
• Avoiding crashes for PES training without stresses and update pretrained models by @kenko911 in #168
• Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in #173
• Allow to choose distribution in xavier_init by @lbluque in #174
• An example for the simple training of M3GNet formation energy model is added by @kenko911 in #176
• Directed line graph by @lbluque in #178
• Bump pymatgen from 2023.9.25 to 2023.10.4 by @dependabot in #180
• Bump torch from 2.0.1 to 2.1.0 by @dependabot in #181
• Bump pymatgen from 2023.10.4 to 2023.10.11 by @dependabot in #183
• add testing to m3gnet potential training example by @lbluque in #179
• Update Training a MEGNet Formation Energy Model with PyTorch Lightnin… by @1152041831 in #185
• Bump pymatgen from 2023.10.11 to 2023.11.12 by @dependabot in #187
• dEdLat contribution for stress calculations is added and Universal Potentials are updated by @kenko911 in #189
• Bump torch from 2.1.0 to 2.1.1 by @dependabot in #190

v0.8.5

• Bug fix for np.meshgrid. (@kenko911)

v0.8.4

• Bug fix for np.meshgrid. (@kenko911)

v0.8.3

• 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.

v0.8.2

• 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.