enhance GROMACS easyblock to provide more control over building gmxapi Python package

[ostueker]

This can be helpful when Python dependency is pulled in by a different dependency but the Python bindings to gmxapi are not desired.

[jhmeinke]

Looks good to me.

[boegel]

lgtm

[boegel]

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="GROMACS-2025.2-foss-2025a.eb"

[boegelbot]

@boegel: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3982 EB_ARGS="GROMACS-2025.2-foss-2025a.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3982 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 8847

Test results coming soon (I hope)...

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Message to humans: this is just bookkeeping information for me,
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[boegelbot]

Test report by @boegelbot

Overview of tested easyconfigs (in order)

• SUCCESS GROMACS-2025.2-foss-2025a.eb

Build succeeded for 1 out of 1 (total: 43 mins 11 secs) (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/4956f97c42b3a0b8be4ab591a9c99196 for a full test report.