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Increase test threshold #28

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Increase test threshold #28

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marcelmbn
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Increase of test threshold

On macos-14 on M3 Pro chip on my personal laptop, using gcc-14.2.0.1, dft/minis fails due to a too large difference in test results:

stdout:
** WARNING ** -> element mg has no virtual orbitals (no contribution)!
 Threshold size:    2.2204460492503131E-014
 error not located
 Method: dft/minis
  0.15921613343019420       0.15921613343027519        8.0990769646405170E-014
  0.15921613343019420     
 Threshold size:    2.2204460492503131E-014
 error not located
 Method: dft/minix
  0.10873902337093701       0.10873902337093687        1.3877787807814457E-016
 Threshold size:    2.2204460492503131E-014
 error not located
 Method: dft/sv
   4.2061458290263490E-002   4.2061458290263622E-002   1.3183898417423734E-016
 Threshold size:    2.2204460492503131E-014
 error not located
 Method: dft/def2-sv(p)
   3.6732928803961895E-002   3.6732928803962006E-002   1.1102230246251565E-016
 Threshold size:    2.2204460492503131E-014
 error not located

I'd say 10e-14 is still in the range of acceptable and might have very much underlying reasons, which is why I'd just increase the threshold. Effectively, it would be (on my machine) at: 2.2204460492503131E-013
The same behavior is observed in the formula tests of https://github.com/grimme-lab/homebrew-qc, specifically under:
https://github.com/grimme-lab/homebrew-qc/actions/runs/11914547724/job/33210586002

In the unit tests, this is not the case, which puzzles me a bit...

@marcelmbn marcelmbn requested a review from Albkat November 19, 2024 16:56
@marcelmbn marcelmbn self-assigned this Nov 19, 2024
@marcelmbn marcelmbn linked an issue Nov 20, 2024 that may be closed by this pull request
Unit tests break on macos-14 using gcc-14.2.0.1 #26
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Unit tests break on macos-14 using gcc-14.2.0.1
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