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QCG failed with Hexane as solute #296

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ik160 opened this issue May 1, 2024 · 2 comments
Closed

QCG failed with Hexane as solute #296

ik160 opened this issue May 1, 2024 · 2 comments

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@ik160
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ik160 commented May 1, 2024

I attempted QCG calculations for various hydrocarbons, but was unable to calculate for hexane as solute. I was able to calculate without any problems from C1 to C5, and C7.
When I look at the results, the ellipsoid axis of the solute is all NaN, and I think this might be the cause. Is there a way to deal with this? Please advise.

crest version is 3.0.
xtb version is 6.7.0.
xtbiff version is 1.1.

command
$ crest hexane. xyz - qcg hexane. xyz - gfnff - xtbiff

pprcht added a commit to pprcht/crest that referenced this issue May 3, 2024
Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
@pprcht
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pprcht commented May 3, 2024

this seems to have been a proper bug, should be fixed with #300 and the continuous release
thanks!

@pprcht
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pprcht commented May 6, 2024

I'm closing the issue for now.

@pprcht pprcht closed this as completed May 6, 2024
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