OpenMM-Torch 0.6

This release fixes an issue where the PyTorch module was always loaded to the GPU device 0, regardless which device OpenMM was set to use (#70). Also, the Python API has been fixed by including TorchForce.getOutputsForces and TorchForce.setOutputsForces (#60).

A new tutorial illustrating Openmm-Torch with the accelerated kernel library NNPOps is available:

This version can be installed from conda-forge via

conda install -c conda-forge openmm-torch

What's Changed

• Fix the Python wrapper of "setOutputsForces" and "getOutputsForces" by @raimis in #60
• Move the PyTorch module to a correct device by @raimis in #70
• The first tutorial of OpenMM-Torch with NNPOps by @raimis in #62

Full Changelog: v0.5...v0.6