Blas/Lapack contiguous flag

Description

Adding the contiguous flag to BLAS/Lapack calls.

Closes #790 (closed) .

Checklist

• I have checked that my code follows the Octopus coding standards
• I have added tests for all the new features added in this request.

changed milestone to %14.0

added Core label

assigned to @nicolastd

requested review from @AlexBuccheri

approved this merge request

The couple of test failures look like tolerance tightness

@nicolastd The one test failure in the vector potential of the mgga test (yes, that one again) looks suspicious and I would prefer not to just absorb it into the tolerances. In particular, as this test is causing us a lot of problems. Maybe we should already in this MR try to address all the generated temporary arrays. It might reveal something. What do you think? Or would you prefer to absorb the failure, merge, and then address the temp arrays, as well as the mgga problem, in a later MR?

added 136 commits

• 81774abc...88dcf7d6 - 134 commits from branch main
• c63b5982 - Adding the contiguous flag to BLAS calls.
• 1a8bf0a3 - Adding the contiguous flag to Lapack routines.

Compare with previous version

added 1 commit

• 0f2d5371 - fixed problem due to merge conflict

Compare with previous version

Codecov Report

All modified and coverable lines are covered by tests

Comparison is base (88dcf7d) 68.28% compared to head (0f2d537) 68.27%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #2227      +/-   ##
==========================================
- Coverage   68.28%   68.27%   -0.01%     
==========================================
  Files         597      597              
  Lines       99447    99448       +1     
==========================================
- Hits        67905    67902       -3     
- Misses      31542    31546       +4     

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unapproved this merge request

changed milestone to %15.0

changed the description

added Refactoring label

Perhaps this can be rebased and we'll see how the CI behaves?

The blocking part here was that @martin.lueders wanted to propagate above the contiguous flag in the calling routines. However, after he did already the other merge request, he didn't wanted to do it.

I will rebase, no problem.

added 784 commits

• 0f2d5371...f32ba5c1 - 781 commits from branch main
• 4559fe32 - Adding the contiguous flag to BLAS calls.
• 3638cc17 - Adding the contiguous flag to Lapack routines.
• 53b379bf - fixed problem due to merge conflict

Compare with previous version

@AlexBuccheri I now did the rebase. Maybe we can merge this and then propagate the changes to other routines. @martin.lueders Would you agree?

I see no reason why this can't be merged as is, and the callers (I guess found from searching/grepping usage) are addressed separately - as suggested. I'll approve but leave open for another day in case Martin wants to add anything

Also, I added one trivial thread for a variable name (that was perhaps originally added by me)