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v0.9.0

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@shyuep shyuep released this 17 Nov 16:46
· 283 commits to main since this release
  • 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