Cyrille Lavigne

@awvwgk Sorry to hijack but I was wondering... is TS optimization something of interest for the xtb project or not? I can see how the additional code complexity might not...

In addition, I'd be very happy if there was an "easy" way to control runtype based on the `mode` flag in https://github.com/grimme-lab/xtb/blob/7e8e21c2768696ed49aa41acf331cfdb22d91bae/src/io/reader/gaussian.f90#L47 which is set by Gaussian to 1 for...

Thanks for this and you are right. awk is the right tool to use here and will allow me to remove any final Perl dependencies, moving the whole thing to...

I made all the suggested changes. The script with awk works beautifully, and the performance is much better than by passing through perl or python to do the required Hessian...

I agree it is pretty hacky. I don't need the feature right now, as I can just compile my PR branch myself, so if you think it's best to refactor...

Oh that actually looks way easier than I thought, thanks for the pointer. I guess I can just match the turbomole code by adding fres to writeResultsGaussianExternal? That's probably what...

Hey so I believe this is the issue fixed by #362 which is not yet in a released version. If that's the case, your folder should contain a file with...

Hi, That's because you need to pass the content of the file as the value, not the path to the file. Something like ```python with open("/home/leticia/Projects/SN1/xtbopt.xyz", "rb") as fi: xtbopt...