2023.2

[timostrunk]

Checklist

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

I started with the integration of 2023.2. Current status: it compiles.
I did comment out the tests, because I require some information before. I'm not actually a CP2K user, but was asked to step in here. I saw during build that libXC and libint2 are optional dependencies and I did not include them yet. libint2 is currently being prepared for conda-forge in a cross-platform way, but is blocked by the merge of this PR evaleev/libint#271.
Currently I build without them. I also used a crude hack to include the dbcsr build as it is not inside the release tarball.
So my question is: How useful will this be and what should I still include?

So things, which are still to be done or talked about

1. libxc
2. libint2
3. restart tests
4. make this work with mkl. Currently only openblas works.

[conda-forge-webservices]

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.

[timostrunk]

@conda-forge-admin, please rerender

[github-actions]

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/cp2k-feedstock/actions/runs/6653463253.

[timostrunk]

Sorry for not taking care of this for so long. Smoketests are running now, libxc is integrated.
Remaining are mkl compat and libint. We could already consider this mergeable in my opinion.

[timostrunk]

Could you go through the libraries once more and let me know, what is essential and missing?

[oschuett]

Thanks for getting back to this. Just as a heads up, I'm planing to cut the 2024.1 release next week.

[conda-forge-webservices]

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

I wanted to let you know that I linted all conda-recipes in your PR (recipe) and found some lint.

Here's what I've got...

For recipe:

• Selectors are suggested to take a <two spaces>#<one space>[<expression>] form. See lines [49, 50]

[conda-forge-webservices]

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.

[timostrunk]

@oschuett Thanks for the info about 2024.1.
I would need some insight. Here's the status:
a) I made mkl-serial work. mkl-scalapack-openmpi crashes in pdgemm with a segmentation fault using all mkl variants. More info in meta.yaml. I am skipping this build and think we should not look into it anymore until 2024.1 is released and just try then.
b) Here I could use your help: libxsmm is at the moment off. I would still like to include this in the build, but if I do, the following error occurs in the dbscr stage:

-- Configuring done (4.0s)
CMake Error at exts/dbcsr/src/CMakeLists.txt:171 (target_link_libraries):
  Target "dbcsr" links to:

    PkgConfig::LIBXSMMEXT

  but the target was not found.  Possible reasons include:

    * There is a typo in the target name.
    * A find_package call is missing for an IMPORTED target.
    * An ALIAS target is missing.

You have the best overview of the cmake config. Have you observed it already?
c) I am currently talking with @loriab about the libint integration. She helped me a lot. I still think we can use her new version but it does require a rebuild, because current libint feedstock does not build the fortran bindings. I started with a PR and built it locally and will continue trying to integrate it. We can do it as part of this PR or as part of another rebuild after this PR.

[timostrunk]

Quick update on c)
This PR conda-forge/libint-feedstock#26 will allow linking the conda-forge libint library once merged. We are still deliberating whether we need to split outputs.

[oschuett]

I just released CP2K 2024.1. I'd expect that many of the CMake issues are already fixed there.

[timostrunk]

Thanks for letting me know. I will open another PR in a few minutes and keep this one as a backup.

[timostrunk]

@conda-forge-admin, please rerender

[timostrunk]

@conda-forge-admin, please rerender

[timostrunk]

The pkg_config_fix required for the dbcsr build in the 2024.1 release also worked to build cp2k with libxsmm support here. libint is also included now. If the builds pass, this would be good for merge. (The remaining issue is the mkl+openmpi+scalapack issue, but I would ignore it as openmpi+openblas passes).