Update default channels in environment.yml and refactor Dockerfile #276
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pytorch channel has better builds of pytorch with GPU support conda-forge has better builds of rdkit than rdkit channel
Removes dependency on anaconda Faster environment solving
So the TemporaryDirectory works as intended
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changes seem good to me. Also i think we need to bump the python version since we dropped 3.6 iirc |
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I bumped the Python version minimum to 3.7. Let me know if there's anything else to address. |
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Description
This updates default conda channels to prefer the pytorch channel over conda-forge.
The Dockerfile has also been updated to use micromamba. This provides two benefits:
A semi-related change is removing
save_dirdefinitions intest_integration.pysince they aren't necessary, and they can cause tests to fail if the parent directory is not writable (as is the case with the current Dockerfile).Example / Current workflow
Using the existing version of the environment file, pytorch comes from the conda-forge channel and does not have gpu support.
Bugfix / Desired workflow
Using the updated version of the environment file, pytorch should come from the pytorch channel and include gpu support. Cudatoolkit will also be installed in the environment.
Questions
I haven't explicitly tested whether GPU support works. It would be great if someone familiar with nvidia-docker could help with that.
Relevant issues
Fixes #183
Checklist