This release adds support for the pretrained MACE-OFF23 models, and for loading custom MACE models. It also adds several smaller features, such as the ability to create mixed systems that involve a CMAPTorsionForce, to add a CMMotionRemover to systems, and to automatically register potentials defined in external packages.
What's Changed
- Included CMAPTorsionForce removal from ML Region by @JMorado in #69
- Add Documentation by @sef43 in #65
- Remove file saving in ANIPotentialImp by @JMorado in #71
- Add documentation link to README.md by @RaulPPelaez in #70
- Add MACE model support by @sef43 in #61
- Documentation fixes and README.md update for MACE by @JMorado in #72
- Fix sphinx docs build issue by @JMorado in #74
- Created entry point for registering potentials by @peastman in #75
- Fixed error in periodic boundary conditions when using TorchANI by @peastman in #78
- Add removeCMMotion argument to createSystem by @JMorado in #80
- Updated version number to 1.2 by @peastman in #83
New Contributors
- @JMorado made their first contribution in #69
- @sef43 made their first contribution in #65
- @RaulPPelaez made their first contribution in #70
Full Changelog: 1.1...1.2
Contributors
peastman, JMorado, and 2 other contributors