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Fixes GFN-FF bug for specific pi systems #836

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merged 4 commits into from
Aug 1, 2023
Merged

Fixes GFN-FF bug for specific pi systems #836

merged 4 commits into from
Aug 1, 2023

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MtoLStoN
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Closes #835.

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Fixes GFN-FF bug for specific pi systems
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Change Tests accordingly.
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This bug also hits a test system. I changed the test accordingly, but we should double-check this before merging.

awvwgk
awvwgk requested changes Jul 26, 2023
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I think it is more useful to make this check truly informative only without affecting the outcome of the calculation.

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MtoLStoN commented Jul 26, 2023 •
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This would be indeed the case, if the effect on the calculation was not planned. However, I was under the assumption, that the second attempt was the intended option for this particular scenario.

If this is not the case, we can just make sure, that this routine does not overwrite the API variable.

@MtoLStoN MtoLStoN marked this pull request as draft July 26, 2023 20:24
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Change Fermi Temp for special case to 4000. Change Test accordingly.
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MtoLStoN commented Jul 31, 2023 •
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After consultation with Stefan Grimme, the effect on the outcome of the calculation seems to be indeed the intended option. However, I changed the fermi temperature to be consistent with the default case.

This is therefore ready to be merged now.

@MtoLStoN MtoLStoN marked this pull request as ready for review July 31, 2023 09:45
@MtoLStoN MtoLStoN requested a review from awvwgk July 31, 2023 09:46
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More informative printout.
78b6202 
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN merged commit 9b24033 into main Aug 1, 2023
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@MtoLStoN MtoLStoN deleted the gfnff_bug branch August 1, 2023 11:44
@MtoLStoN MtoLStoN mentioned this pull request Aug 1, 2023
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marcelmbn pushed a commit to marcelmbn/xtb that referenced this pull request Aug 15, 2023
@MtoLStoN @marcelmbn
Fixes GFN-FF bug for specific pi systems (grimme-lab#836)
f6bb440 
* Fixes GFN-FF bug for specific pi systems

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>

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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
@MtoLStoN @gorges97
Fixes GFN-FF bug for specific pi systems (grimme-lab#836)
7eaab9a 
* Fixes GFN-FF bug for specific pi systems

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>

---------

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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Different single-point GFN-FF energy with and without argument --verbose
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