{chem}[foss/2021a] ESPResSo v4.2.1

[maxim-masterov]

This update includes -DWITH_CUDA=OFF and -DWITH_CUDA=ON flags to distinguish between CPU and GPU builds.

[casparvl]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=18485 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_18485 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 11400

Test results coming soon (I hope)...

- notification for comment with ID 1669410051 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]

EasyConfigs lgtm, awaiting succesful tests.

[casparvl]

@boegelbot please test @ jsc-zen2

[boegelbot]

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

PR test command 'EB_PR=18485 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_18485 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

• exit code: 0
• output:

Submitted batch job 3100

Test results coming soon (I hope)...

- notification for comment with ID 1669413388 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 4 out of 4 (2 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/9c442c2788958c0caab30c2eb0c7c2ff for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (2 easyconfigs in total)
cns8 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/3ff8b434d9548afe17fcb1b656a35b56 for a full test report.

[casparvl]

Test report by @casparvl
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
tcn1.local.snellius.surf.nl - Linux RHEL 8.6, x86_64, AMD EPYC 7H12 64-Core Processor, Python 3.6.8
See https://gist.github.com/casparvl/27696b029169ead72cf0a72c4526bcae for a full test report.

[verdurin]

Test report by @verdurin
SUCCESS
Build succeeded for 3 out of 3 (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/817c3fe0a50f255bf920f61c5d510450 for a full test report.

[verdurin]

Looks fine.

[verdurin]

Going in, thanks @maxim-masterov!