This release is for use with OpenMM 8.2. Major new features include support for calculating derivatives of the energy with respect to global parameters, and support for the HIP platform. In addition, the OpenCL platform will now use the GPU to compute the PyTorch model if CUDA or HIP is available.
What's Changed
- Can compute parameter derivatives by @peastman in #143
- Attempts at fixing CI by @peastman in #144
- Freeze pytorch model by @peastman in #148
- Add energy derivatives to README by @RaulPPelaez in #145
- Serialize property values by @peastman in #152
- Update Mac build to newer versions by @peastman in #153
- Created HIP platform by @peastman in #157
- Add pytorch lib dir to rpath by @peastman in #158
- Don't assume SSE is present by @peastman in #160
- Changes for PyPI wheels by @peastman in #161
Full Changelog: v1.4...v1.5
Contributors
peastman and RaulPPelaez