OpenMM 8.2 release candidate

[Peter Eastman]

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

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mamba install -c conda-forge/label/openmm_rc -c conda-forge openmm

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

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pip install --pre openmm

That will install the OpenCL, CPU, and Reference platforms. To also get CUDA use the command

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pip install --pre openmm[cuda12]

To also get HIP, use the command

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pip install --pre openmm[hip6]

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.

[Emilio Galllicchio]

All good with the openmm and openmm[hip6] pip packages and AToM-OpenMM on Ubuntu 22.04.4 LTS x86_64 with AMD Radeon rx 6650 xt and Radeon rx 6750 xt GPUs. This is with ROCM 6.2.2, and the latest amdgpu driver, both installed using the Ubuntu package manager.

Thanks!