OpenMM 8.2 release candidate
Posted: Tue Oct 29, 2024 1:30 pm
The release candidate of 8.2 is now up. See viewtopicPhpbb.php?f=161&t=18880&p=0&st ... c20e6a684e for details about what's new in it. You can install it with conda or mamba using the command
Unfortunately, we've concluded it's currently impossible to distribute the new HIP platform through conda-forge. We therefore have added pip as an alternate distribution mechanism. We had been working on it already, and this led us to accelerate it. You can install the release candidate with pip using the command
That will install the OpenCL, CPU, and Reference platforms. To also get CUDA use the command
To also get HIP, use the command
The CUDA package automatically installs all required libraries from the CUDA toolkit. For HIP, you need to first install the HIP or ROCm framework by following the instructions at https://rocm.docs.amd.com.
Please try it out and let us know how it works for you, especially the pip installers.
Code: Select all
mamba install -c conda-forge/label/openmm_rc -c conda-forge openmmCode: Select all
pip install --pre openmmCode: Select all
pip install --pre openmm[cuda12]Code: Select all
pip install --pre openmm[hip6]Please try it out and let us know how it works for you, especially the pip installers.