{chem}[foss/2022a] CP2K v9.1, v2022.1

[alinelena]

some tests are failing, see the comments in #15146

[SebastianAchilles]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=16007 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_16007 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 8967

Test results coming soon (I hope)...

- notification for comment with ID 1209367040 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).

[maxim-masterov]

Can this PR be updated?

[lexming]

@boegelbot please test @ generoso
CORE_CNT=16

[boegelbot]

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

PR test command 'EB_PR=16007 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16007 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 10665

Test results coming soon (I hope)...

- notification for comment with ID 1510886560 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 3 out of 3 (3 easyconfigs in total)
cnx1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/b5ccbf2c5bd1bdaf598f8400c1753780 for a full test report.

[lexming]

@boegelbot please test @ jsc-zen2
CORE_CNT=16

[boegelbot]

@lexming: Request for testing this PR well received on jsczen2l1.int.jsc-zen2.easybuild-test.cluster

PR test command 'EB_PR=16007 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_16007 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

• exit code: 0
• output:

Submitted batch job 2532

Test results coming soon (I hope)...

- notification for comment with ID 1512068924 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 3 out of 3 (3 easyconfigs in total)
jsczen2c1.int.jsc-zen2.easybuild-test.cluster - Linux Rocky Linux 8.5, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/boegelbot/088ebb3257de3bfa808fb968c36ac567 for a full test report.

[lexming]

LGTM

review comments addressed

[lexming]

Thanks @alinelena , going in!