{chem}[foss/2023a] CREST v3.0.2

[WilleBell]

(created using eb --new-pr)

[WilleBell]

Test report by @WilleBell
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node601.hydra.os - Linux Rocky Linux 8.10, x86_64, AMD EPYC 9384X 32-Core Processor, Python 3.6.8
See https://gist.github.com/WilleBell/aeadd7ff773281b370f03e612b00c7c0 for a full test report.

[WilleBell]

This removes CREST-3.0pre-20240319-gfbf-2023a.eb because xtb 6.6.0 is no longer compatible (due to tblite) and the installation fails.

[smoors]

This removes CREST-3.0pre-20240319-gfbf-2023a.eb

the problem is CREST downloads a new version of tblite during the build which is no longer compatible so CREST-3.0pre-20240319-gfbf-2023a.eb is broken. as this is a pre-release version, i think it's ok to remove it.

see also #21437

error:

/tmp/CREST/3.0pre-20240319/gfbf-2023a/crest-2719412edf8bb606cebdd4cd6bbb4cdbd249e1e5/src/calculator/tblite_api.F90:126:46:

  126 |       call new_gfn1_calculator(tbcalc,mctcmol)
      |                                              1
Error: Missing actual argument for argument error at (1)

[smoors]

@boegelbot: please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=21437 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21437 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 14310

Test results coming soon (I hope)...

- notification for comment with ID 2363799594 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)
cns4 - 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/37ff4370aebba454f09a30d5c04b529e for a full test report.

[smoors]

@boegelbot please test @ jsc-zen3

[boegelbot]

@smoors: 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=21437 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21437 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 4909

Test results coming soon (I hope)...

- notification for comment with ID 2363820215 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)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/c0267146d659dbae60092d6e0fe78352 for a full test report.

[smoors]

lgtm

[smoors]

Going in, thanks @WilleBell!