{bio,tools}[foss/2023b] GROMACS v2024.1, networkx v3.2.1

[boegel]

(created using eb --new-pr)

[boegel]

@boegelbot please test @ generoso
CORE_CNT=16

[boegelbot]

@boegel: Request for testing this PR well received on login1

PR test command 'EB_PR=20102 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20102 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13088

Test results coming soon (I hope)...

- notification for comment with ID 1994051315 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).

[boegel]

@boegelbot please test @ jsc-zen3
CORE_CNT=16

[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=20102 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20102 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 3759

Test results coming soon (I hope)...

- notification for comment with ID 1994083230 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 2 out of 2 (2 easyconfigs in total)
cnx1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/0654e4cfc7b68af8a15006b79dbbbaad for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (2 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.3, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/5952c99e84a3683e2aaa9f9a9a0c8b33 for a full test report.

[ocaisa]

LGTM I also see a lot of successful builds in EESSI (though Haswell seems to have failed...)

[branfosj]

LGTM I also see a lot of successful builds in EESSI (though Haswell seems to have failed...)

See https://gitlab.com/eessi/support/-/issues/47#note_1759974438 and #19728

[ocaisa]

The Haswell build seems to be working with the fixes we made to OpenMPI (for generoso at least), verifying this in EESSI now.

[ocaisa]

@boegelbot please test @ generoso
CORE_CNT=16

[boegelbot]

@ocaisa: Request for testing this PR well received on login1

PR test command 'EB_PR=20102 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20102 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 13090

Test results coming soon (I hope)...

- notification for comment with ID 1994494543 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).

[ocaisa]

@boegelbot please test @ jsc-zen3
CORE_CNT=16

[boegelbot]

@ocaisa: 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=20102 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20102 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 3760

Test results coming soon (I hope)...

- notification for comment with ID 1994497097 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 2 out of 2 (2 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.3, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/6ab5f0e8d8ef90916e8186476c0e956b for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cnx1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/2658e9e38f53cd7a9dd00a3eae8f1625 for a full test report.

[ocaisa]

This looks ready to merge, just waiting on some test builds from EESSI

[ocaisa]

LGTM

[ocaisa]

Haswell succeeded on EESSI with the workaround for #19940 (the full fix is in the works), last box to tick is a build for Neoverse V1

[verdurin]

Test report by @verdurin
SUCCESS
Build succeeded for 21 out of 21 (2 easyconfigs in total)
easybuild-c7.novalocal - Linux CentOS Linux 7.9.2009, x86_64, Intel Xeon Processor (Skylake, IBRS), Python 3.6.8
See https://gist.github.com/verdurin/42f7149e769dd47d70eb6d749492a03d for a full test report.

[verdurin]

@ocaisa will your ARM build result arrive today, so I can merge this?

[ocaisa]

The ARM Neoverse V1 build is consistently failing (though I haven't had time to investigate the actual failure). I'm not sure that warrants holding back this PR. I would note that there were random failures for other architectures and I'm not sure why (rebuilding "solved" them, but it may specific to EESSI)

[branfosj]

Test report by @branfosj
SUCCESS
Build succeeded for 3 out of 3 (2 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/93ac011c284aace0649973ecb9d3c2c8 for a full test report.

[branfosj]

Going in, thanks @boegel!