Ty Balduf

Results 29 comments of Ty Balduf

Am I understanding this correctly that (at the moment) the C-API always uses GBSA rather than ALPB? To use ALPB currently, could I just toggle `input%alpb =` in calculator.f90::setSolvent_api to...

Is this still an issue with the latest version of xTB? If so, we may need more information on the hardware you are running on to see if we can...

I joined on as a co-maintainer. I'll leave the issue open for now, since I figure we would be open to anyone else willing to help.

Since it seems a lot of the issues with this are out of our control (e.g. compiler bugs, meson issues), I'm closing this for now. If these issues are solved...

@awvwgk I'm not entirely sure why the app subroutines would need the DLL attributes. This was the error I was getting on the last step of the build after I...

The docs/build-and-deploy error seems to be [unrelated](https://github.com/Fortran-FOSS-Programmers/ford/issues/437). I'll have to look more into what could be causing the intel-build failure, though that is during the CMake build of mctc, so...

> I can reproduce the error with Intel 2021.5 and MSVC 19.31 on my machine. Seems like the dllexports are needed all over the place, however they don't work anymore...

I wanted to check if you were still actively working on this. If not, since you seem to have done all the heavy lifting of computing the Hessian, I could...

Closing this out as a duplicate of https://github.com/grimme-lab/xtb-python/issues/38

Would this also entail co-maintaining xTB itself, since new developments would be highly dependent on what features are available in xTB and how they are exposed through the C-api?