CPU only package

[hadim]

Comment:

Would that be possible to get a CPU only package similar to pytorch-cpu for example? I am deploying a backend with docker and one of my direct dep depends on openmm and cudatoolkit is selected when installing the conda env and it increases the docker image size significantly (from 3GB to 5GB).

Being able to specify openmm-cpu in my env file would helpful xD

[peastman]

At present we don't have any plans to create a CPU only conda package. But we're hoping to provide PyPI packages in the future, which will give a route for installing without needing to include a full CUDA toolkit.

[hadim]

Thanks @peastman. I am trying to stay away from pip package when possible so a CPU only conda package would be really nice, but I also understand the added burden to build it!

[peastman]

Though it's not an ideal solution, you can force it to remove the CUDA toolkit after everything has been installed with

conda remove --force cudatoolkit

You probably also want to run conda clean --all. That will minimize the size of your final image.

[hadim]

Indeed not ideal but clearly a nice hotfix. Thanks!

[mattwthompson]

ref/tag openmm/openmm#3059