{chem}[gompi/2021b] PCMSolver v1.3.0 w/ Python 3.9.6

[sassy-crick]

(created using eb --new-pr)

I tried to address this issue a bit better and I could get it to build on an Intel Gold 5118 CPU without any issues. Unfortunately, I don't have access to Zen2 or newer Intel CPUs right now.
My idea was to have the best possible build but avoiding avx and avx2 which seem to cause the problem with one of the test jobs. It is a bit disappointing it has not been addressed by them right now.

@boegel As you raised the issue, would you mind to have a look at that as well?

[lexming]

@boegelbot: please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=14922 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14922 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 8039

Test results coming soon (I hope)...

- notification for comment with ID 1030151417 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).

[lexming]

Test report by @lexming
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node302.hydra.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/0514fd6ce7a12b735ebd7fec6b288056 for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns1 - 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/961ad82aa34dd6ff0db8beafe3cecdd8 for a full test report.

[lexming]

@boegelbot please test @ jsc-zen2

[boegelbot]

@lexming: Request for testing this PR well received on jsfl1.int.jusuf.sebastian.cluster

PR test command 'EB_PR=14922 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14922 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

• exit code: 0
• output:

Submitted batch job 1762

Test results coming soon (I hope)...

- notification for comment with ID 1030483786 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)
jsfc01.int.jusuf.sebastian.cluster - Linux Rocky Linux 8.4, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/5b90070ba33a9e678649ca29ce1002a9 for a full test report.

[lexming]

Tests cover Intel Haswell, Intel Skylake and AMD Zen2.

LGTM

[sassy-crick]

Tests cover Intel Haswell, Intel Skylake and AMD Zen2.

Many thanks for doing this, much appreciated! So that could be a way forward then.
However, I was wondering if it does make more sense to apply that only for the SphericalDiffuse.cpp part of the code as the rest of the code does not seem to be broken. I don't know if that is possible with CMake but I know that GAMESS-US does a similar thing, to have a less aggressive compilation for some parts of the code so the results are correct but leave other parts of it as it is. Just an idea and right now I don't have any hardware to test anything available. 😕

[sassy-crick]

@boegel What are we going to do with this rather old but somehow interesting PR? From what I can tell that is the latest release of the software package.

[sassy-crick]

@boegel Ad the broken green-spherical test: seen this PR which looks like an upcoming release.