{chem}[foss/2020b] CP2K v8.1

[boegel]

(created using eb --new-pr)
requires easybuilders/easybuild-easyblocks#2350

[boegel]

@boegelbot please test @ generoso
EB_ARGS="--include-easyblocks-from-pr 2350"
CORE_CNT=16

[boegelbot]

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

PR test command 'EB_PR=12302 EB_ARGS="--include-easyblocks-from-pr 2350" /apps/slurm/default/bin/sbatch --job-name test_PR_12302 --ntasks="16" ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 16245

Test results coming soon (I hope)...

Details

- notification for comment with ID 787033249 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
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2350
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
generoso-x-1 - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/f43fa4996a9ba662d4e52102e2b4cfe0 for a full test report.

edit: regtest result:

--------------------------------- Summary --------------------------------
Number of FAILED  tests 5
Number of WRONG   tests 7
Number of CORRECT tests 3406
Total number of   tests 3418
--------------------------------------------------------------------------
Number of LEAKING tests 0
Number of memory  leaks 0
--------------------------------------------------------------------------

[smoors]

@boegel we used to add a versionsuffix -psmp for this type, shouldn't this be added here too?

[smoors]

Test report by @smoors
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#2350
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node351.hydra.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 2.7.5
See https://gist.github.com/f7f802c58b86415f9249d22e009151eb for a full test report.

[smoors]

--------------------------------- Summary --------------------------------
Number of FAILED  tests 0
Number of WRONG   tests 7
Number of CORRECT tests 3411
Total number of   tests 3418
--------------------------------------------------------------------------
Number of LEAKING tests 0
Number of memory  leaks 0
--------------------------------------------------------------------------

@boegel my tests did even better than yours :)

[boegel]

@boegel we used to add a versionsuffix -psmp for this type, shouldn't this be added here too?

Since popt is no longer supported in CP2K 8.1, I don't think it makes sense anymore to have a versionsuffix...

This installation provides both cp2k.popt and cp2k.psmp commands

[lexming]

LGTM

[lexming]

Going in, thanks @boegel !

[akesandgren]

Why is FFTW an explicit dep despite is using foss toolchain?

[boegel]

@akesandgren There's no need, but I guess it's done to have better symmetry with the easyconfigs using the intel toolchain?

There's no negative side effect though, so not a big problem? If you think it is, please open an issue or a PR.

[akesandgren]

I just find it ugly :-) so ignore then...