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0.6.0

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@benrhodes26 benrhodes26 released this 04 Mar 22:23
· 15 commits to main since this release
v0.6.0
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What's Changed

  • Use sensible defaults for charge and spin in readme by @benrhodes26 in #121
  • Orbmol fixes clean by @timduignan in #122
  • Use pypi instead of nvidia repo for cuml by @vsimkus in #129
  • Highlight in MODELS.md that OrbMol models are for non-periodic systems only by @vsimkus in #126
  • Enhanced finetune.py with custom loss weights and reference energies by @timduignan in #133
  • More info in Error message ChargeSpinConditioner by @thomasloux in #141
  • Make wandb optional in finetune.py script by @vsimkus in #140
  • Alchemiops KNN+D3, TorchSim, Refactor by @vsimkus in #143
  • Fix custom ref energies shape in finetune.py by @vsimkus in #146
  • Remove StateDict as potential ModelInterface input torchsim. by @CompRhys in #147

New Contributors

Full Changelog: v0.5.5...v0.6.0

Contributors

vsimkus, benrhodes26, and 3 other contributors
Assets 2
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