Escape command substitutions in gromacs_activate.csh

[martin-g]

Until now the command substitutions were evaluated eagerly, i.e. at build time. Now they will be evaluated at run/execution time.

To confirm the problem in the current version of the script:

• download the latest Gromacs package from Anaconda, e.g. https://anaconda.org/conda-forge/gromacs/2023.4/download/linux-64/gromacs-2023.4-nompi_cuda_h6303bc7_3.conda
• unzip *.conda
• tar xvf pkg-gromacs-*.zst
• less etc/conda/activate.d/gromacs_activate.csh
• you will see the following at the top:

  setenv uname x86_64
  if ( x86_64 == "arm64" 

i.e. the environment variable uname is already set to x86_64 because this is the CPU architecture at Azure CI. This script is unusable at Mac OSX ARM64.

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-webservices[bot]]

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.

I do have some suggestions for making it better though...

For recipe:

• This recipe is using a compiler, which now requires adding a build dependence on {{ stdlib("c") }} as well. For further details, please see https://github.com/conda-forge/conda-forge.github.io/issues/2102.

[martin-g]

@conda-forge-admin, please rerender

[xiki-tempula]

It seems that this PR has removed all the CUDA builds?

[mabraham]

Not by design! @martin-g thoughts?

[martin-g]

The re-rendering decided that those files are no more needed. @xhochy Any hints why the renderer does this ?

[martin-g]

According to https://conda-forge.org/docs/maintainer/knowledge_base/#cuda-builds all that is needed is having - {{ compiler('cuda') }} in meta.yaml, and it is (still) there - https://github.com/conda-forge/gromacs-feedstock/blob/218742281fb62fe72e55c835e9204f5b73370a4d/recipe/meta.yaml#L33

[martin-g]

@jakirkham I believe you are the CUDA expert at Conda-Forge. Do you know why the re-rendering removed the CUDA support for gromacs ? At https://github.com/conda-forge/gromacs-feedstock/pull/54 I am trying different things but I cannot make it bring back nvcc compiler in the generated settings.

[martin-g]

@conda-forge/core Could someone help us here with a CUDA compiler settings change after re-rendering ? Thanks!