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Use "--dftbplus" instead of "--dftb+" in the thermo submodule. #847

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merged 1 commit into from
Aug 16, 2023
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Use "--dftbplus" instead of "--dftb+" in the thermo submodule. #847

merged 1 commit into from
Aug 16, 2023

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MtoLStoN
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@MtoLStoN MtoLStoN commented Aug 15, 2023

It seems, the + sign in the "--dftb+" argument in the thermo submodule can lead to problems depending on the used environment.
I propose changing the default commandline argument to "--dftbplus", keeping "--dftb+" as an alternative for backward compatibility.

Closes #845.

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

@MtoLStoN MtoLStoN merged commit fb3a0c4 into grimme-lab:main Aug 16, 2023
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gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
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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xtb thermo submodule unable to read hessian file from DFTB+
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