OpenMM-ML 1.2

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

OpenMM-ML 1.1

This release fixes a bug in creating mixed ML/MM systems, and adds an option to use a single model out of the ensemble of ANI models.

What's Changed

• Added installation instructions to README by @peastman in #49
• Added modelIndex option by @peastman in #51
• Fixed indexing error creating mixed system by @peastman in #56
• Updated version number to 1.1 by @peastman in #58

Full Changelog: 1.0...1.1

OpenMM-ML 1.0

This is the first official release.