add dependency on HeFFTe (for multi-GPU FFT) to easyconfig for GROMACS with foss-2023b + CUDA-12.4.0

[bedroge]

(created using eb --new-pr)

requires easybuilders/easybuild-easyblocks#3531

Note that HeFFTe needs a GPU for the tests, so this currently does not build on non-GPU machines. Should we make the dependency optional?

[bedroge]

@boegelbot please test @ jsc-zen3-a100
EB_ARGS="--include-easyblocks-from-pr 3531"

[boegelbot]

@bedroge: 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=22032 EB_ARGS="--include-easyblocks-from-pr 3531" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22032 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 5445

Test results coming soon (I hope)...

- notification for comment with ID 2545164387 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[casparvl]

Test report by @casparvl
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3531
FAILED
Build succeeded for 2 out of 3 (1 easyconfigs in total)
gcn6.local.snellius.surf.nl - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz, 4 x NVIDIA NVIDIA A100-SXM4-40GB, 555.42.06, Python 3.9.18
See https://gist.github.com/casparvl/c4bee0fb728c0630a57d2a33d0a3c415 for a full test report.

[bedroge]

@boegelbot please test @ jsc-zen3-a100

[boegelbot]

@bedroge: 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=22032 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22032 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 5459

Test results coming soon (I hope)...

- notification for comment with ID 2549750763 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.42.06, Python 3.9.19
See https://gist.github.com/boegelbot/1789b0cca24df7ae3479dc6a573a782c for a full test report.

[bedroge]

Test report by @bedroge
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
l40sgpu2 - Linux Rocky Linux 8.10, x86_64, Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz (cascadelake), 1 x NVIDIA NVIDIA L40S, 555.42.06, Python 3.6.8
See https://gist.github.com/bedroge/869abe2a733b686cd14802fdb9294713 for a full test report.

edit: this one was OOM-killed, trying again...

[bedroge]

Test report by @bedroge
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
l40sgpu2 - Linux Rocky Linux 8.10, x86_64, Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz (cascadelake), 1 x NVIDIA NVIDIA L40S, 555.42.06, Python 3.6.8
See https://gist.github.com/bedroge/66d0d2ede003c735bbff417bf9bd6d58 for a full test report.

[casparvl]

FYI: I wouldn't the failure on my system be a blocker for this. Would be good to get another 'datapoint' from someone who does a build, just to be sure.

[branfosj]

Test report by @branfosj
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3531
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0103u14a.bear.cluster - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz (icelake), 1 x NVIDIA NVIDIA A30, 560.35.05, Python 3.6.8
See https://gist.github.com/branfosj/8b8fd8c190eddb5cf580688bec15971a for a full test report.

[bedroge]

Test report by @bedroge
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3531
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
l40sgpu2 - Linux Rocky Linux 8.10, x86_64, Intel(R) Xeon(R) Gold 6240R CPU @ 2.40GHz (cascadelake), 1 x NVIDIA NVIDIA L40S, 555.42.06, Python 3.6.8
See https://gist.github.com/bedroge/51925b1b5df2d4105c8904507ebe8056 for a full test report.