search

conda-forge / ambertools-feedstock

A conda-smithy repository for ambertools.
BSD 3-Clause "New" or "Revised" License
9 stars 13 forks source link

Rebuild for openmpi 5 #147

Closed regro-cf-autotick-bot closed 1 month ago

regro-cf-autotick-bot commented 1 month ago

This PR has been triggered in an effort to update openmpi5.

Notes and instructions for merging this PR:

  1. Please merge the PR only after the tests have passed.
  2. Feel free to push to the bot's branch to update this PR if needed.

Please note that if you close this PR we presume that the feedstock has been rebuilt, so if you are going to perform the rebuild yourself don't close this PR until the your rebuild has been merged.

If this PR was opened in error or needs to be updated please add the bot-rerun label to this PR. The bot will close this PR and schedule another one. If you do not have permissions to add this label, you can use the phrase code>@<space/conda-forge-admin, please rerun bot in a PR comment to have the conda-forge-admin add it for you.

This PR was created by the regro-cf-autotick-bot. The regro-cf-autotick-bot is a service to automatically track the dependency graph, migrate packages, and propose package version updates for conda-forge. Feel free to drop us a line if there are any issues! This PR was generated by - please use this URL for debugging.

conda-forge-webservices[bot] commented 1 month 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.

xiki-tempula commented 1 month ago

@mattwthompson Shall we merge this PR? I kind of want to install ambertools with the latest version of Gromacs which is already rebuild with openmpi 5. The current ambertools is still build with openmpi 4 so would conflict with the latest version of gromacs.

mattwthompson commented 1 month ago

I guess - it'd be nice to hear from the Amber folks on these changes, though. I don't know the codebase as well as them

dacase commented 1 month ago

I'm not opposed to using openmpi 5, although I've not tested it myself.

Two questions from my end:

  1. Is there a way I can install (provisionally) ambertools=24? I could then run a much more complete test suite.
  2. Is there some feature that is still holding up a general release? If so, is it still worth considering releasing a package without that feature? There's no real rush here, but it there is an advantage in getting even a serial-only package posted, since that is what most folks need. Future dot updates could then add MPI and/or CUDA.
mattwthompson commented 1 month ago

Everything related to AmberTools 24 is in #141 - what the release would look like and what's holding back the builds

These builds are still iterating on 23