v0.4.2

v0.4.2

Thank you to everyone who contributed to this release! This release includes important bug fixes and new features. @thomasloux, @orionarcher, @WillEngler, @RishikeshMagar, @nh-univie, @andrewrm98, @danielzuegner, and others made valuable contributions. 🚀

🎉 New Features

• Add CSVR / V-Rescale thermostat and anisotropic C rescale barostat by @thomasloux in #326
• Support for electrostatics by @orionarcher in #373
• Add support for AMD GPUs (consumer/datacenter) by @amacbride in #347

🐛 Bug Fixes

• Fix: add init_kwargs to ts.integrate by @danielzuegner in #360
• Fix PBC extraction to CPU fairchem model by @nh-univie in #368
• Handle tensor PBC input in FairChemV1Model by @WillEngler in #372
• Fix Comments Issue#309 by @RishikeshMagar in #378
• Fix fairchem-legacy tests by removing explicit Hugging Face login by @WillEngler in #369

🛠 Enhancements

• Consolidate model and model_name args in FairchemModel by @orionarcher in #377

New Contributors

• @amacbride made their first contribution in #347
• @danielzuegner made their first contribution in #360
• @RishikeshMagar made their first contribution in #378