0.15.0
What's Changed
- Add OpenMM integration example by @RaulPPelaez in #272
- Float precision of energies by @stefdoerr in #275
- Better handling of prior configuration by @RaulPPelaez in #280
- Clean up some datasets by @RaulPPelaez in #281
- Training with relative energies, infering with total energy. by @RaulPPelaez in #279
- Mark standardize as deprecated by @RaulPPelaez in #278
- Send atomref to correct device during training by @RaulPPelaez in #284
- Make TorchMD_Net always return two tensors by @RaulPPelaez in #283
- Fix EnergyRefRemover by @stefdoerr in #285
- Learnable Atomref by @RaulPPelaez in #282
- update ANI-2x training configuration by @stefdoerr in #286
- Add dtype parameter to External by @RaulPPelaez in #274
This release breaks compatibility with checkpoints trained with versions previous to 0.2.5. If you really need to load such a checkpoint with this version onward, you can try to patch this in:
6abe174
Full Changelog: 0.14.2...0.15.0