Create CUDA package for linux

conda-forge / gromacs-feedstock

A conda-smithy repository for gromacs.

BSD 3-Clause "New" or "Revised" License

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Create CUDA package for linux #6

Closed douglowe closed 2 years ago

douglowe commented 2 years ago

CUDA support should be for single-precision, nompi, builds only.

Checklist

[x] Used a personal fork of the feedstock to propose changes
[x] Bumped the build number (if the version is unchanged)
[ ] Reset the build number to 0 (if the version changed)
[x] Re-rendered with the latest conda-smithy (Use the phrase code>@<space/conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
[x] Ensured the license file is being packaged.

conda-forge-linter commented 2 years ago

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

douglowe commented 2 years ago

@conda-forge-admin, please rerender

douglowe commented 2 years ago

This replaces PR https://github.com/conda-forge/gromacs-feedstock/pull/3. Compared with that PR, I've squashed the commit history so it's a bit cleaner, updated GROMACS to 2022.1, and modified the logic for the inclusion of the ocl-icd package in host and run, so that OpenCL support is only added on linux when CUDA support is not included.

douglowe commented 2 years ago

It looks like the additive logic is stopping the building of gromacs for CUDA with double precision, or MPI support, even though build scripts for these are created. So perhaps (once everything is built) we'll release these packages without waiting for the additive logic for create the build scripts is fixed.

github-actions[bot] commented 2 years ago

Hi! This is the friendly automated conda-forge-webservice.

I tried to rerender for you, but it looks like there was nothing to do.

This message was generated by GitHub actions workflow run https://github.com/conda-forge/gromacs-feedstock/actions/runs/2318825877.

douglowe commented 2 years ago

@conda-forge-admin, please rerender

github-actions[bot] commented 2 years ago

Hi! This is the friendly automated conda-forge-webservice.

I tried to rerender for you, but it looks like there was nothing to do.

This message was generated by GitHub actions workflow run https://github.com/conda-forge/gromacs-feedstock/actions/runs/2320710758.

douglowe commented 2 years ago

@jan-janssen - I've looked at the selector bug more, and it seems that it's an issue for the creation of build recipes, but then within the build recipes themselves additive logic is used, so we shouldn't release more packages than we intend (just waste a few conda-forge build resources).

If you're happy with the package changes I've made I'll merge this PR.