[testlib] Added QuantumESPRESSO scalability test for pw.x

[Crivella]

This PR adds a reframe reusable test for QuantumESPRESSO, aimed at testing the scaling pw.x executable.

The parameters ecut and nbnd can be tuned in order to increase the usage of either FFTW or diagonalization routines.

For now the input file is baked into the source code, but it could be easily moved to a separate repo, like for the GROMACS test

[pep8speaks]

Hello @Crivella, Thank you for updating!

Cheers! There are no PEP8 issues in this Pull Request!Do see the ReFrame Coding Style Guide

Comment last updated at 2024-03-13 10:34:31 UTC

[jenkins-cscs]

Can I test this patch?

[victorusu]

lgtm

[victorusu]

@Crivella, the only thing I think it misses is the documentation associated to the hpctestlib. If you don't have time to write let me know.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 86.66%. Comparing base (f2419e8) to head (091d253).

Additional details and impacted files

@@           Coverage Diff            @@
##           develop    #3134   +/-   ##
========================================
  Coverage    86.66%   86.66%           
========================================
  Files           61       61           
  Lines        12092    12092           
========================================
  Hits         10480    10480           
  Misses        1612     1612           

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[Crivella]

@victorusu Let me know if what I've added with the last 2 commits is enough. I see there is a test failing but it does not seem to be related to my changes?

[vkarak]

@Crivella Could you also fix the styling issues listed here?

Hello @Crivella, Thank you for updating!

• In the file hpctestlib/sciapps/qespresso/benchmarks.py:

Line 56:1: W293 blank line contains whitespace
Line 59:77: W291 trailing whitespace
Line 62:66: W291 trailing whitespace
Line 69:80: E501 line too long (100 > 79 characters)
Line 87:50: W291 trailing whitespace

Do see the ReFrame Coding Style Guide

Comment last updated at 2024-03-05 09:25:49 UTC

[Crivella]

@vkarak Done! Sorry didn't realize the bot updated it's old message