[test] Update tests for QuantumESPRESSO 6.5

[lucamar]

I propose an updated check for the release 6.5 of QuantumESPRESSO, which now features a GPU enabled version for pw.x: I have created the tests based on small and large checks of CP2K.
Please note that the reference performance values are still tentative, as I have run few times only: I use the wall time reported in the program output, since the cpu time reports the sum over all threads.

I have changed the folder and filename from espresso to quantumespresso, since all other checks of scientific applications are listed with the full name; furthermore, ESPRESSO is a different scientific package and using this name can create some confusion (see http://espressomd.org/wordpress).

I have created the subfolder src with the input file and the pseudopotential file, since they don't take much more space with respect to other checks (321K with respect to 241K of CP2K) and it's better to track changes: therefore, I think that /apps/common/UES/regression/resources/Espresso could be be removed after the obsolete check QECheck_small that still uses that path is removed as well.

[pep8speaks]

Hello @lucamar, 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 2020-04-29 17:02:39 UTC

[victorusu]

@lucamar, the PR lgtm but I was wondering if we have any licensing issues by having the pseudopotential in the ReFrame project.

[lucamar]

@victorusu The pseudopotentials used by QuantumESPRESSO are publicly available both on the QuantumESPRESSO web site and on the GitHub project space. The user should give credit to the author in a scientific publication, as well as for using the QuantumESPRESSO package itself: see https://www.quantum-espresso.org/pseudopotentials/about and our dedicated page on the User Portal https://user.cscs.ch/computing/applications/quantumespresso/#licensing-terms-and-conditions

[victorusu]

lgtm

[vkarak]

@jenkins-cscs retry dom

[lucamar]

@jenkins-cscs retry dom

[lucamar]

@jenkins-cscs retry dom

[vkarak]

lgtm now. Thanks @lucamar !

[vkarak]

@lucamar I've just noticed that one of the tests is still named the old way QECheck_small.

[vkarak]

The problem is that the old file is not removed. I will fix that now and merge this.