Tamas Stenczel

may relate to #577 and #654

I have implemented some of these changes. The mixed build on MacOS should indeed work, I have allowed it with your snippet @gregorydavidmartinez. Regarding the destination of the libraries and...

> @stenczelt -- any idea why the new workflow isn't triggering? Is there anything I need to do on this side for the github action? Hmmm, let's see. I maybe...

I have rebased now, I think it needed my fork's master branch to be updated as well

PS. the project depends on sparrow 2.0.1... I am not sure if 3.0.0 would work, is there any compatibility issue or breaking changes for the python parts?

I see, thanks! I see that the same test fails on many platforms, so perhaps not due to the MacOS/ARM build. Can I assist you with anything?

How can I determine that when running the above snippet? Forces are returned, not sure if that's any indication.

I am on a Mac, and have both an Intel & ARM one that I can test this on if needed.

Great! I am guessing we need https://github.com/conda-forge/xtb-python-feedstock/pull/21 solves it with hte equivalent sof. https://github.com/conda-forge/xtb-python-feedstock/pull/17 as well

@leeping ASE has an ORCA calculator, with #129 you will have energies and forces with that immediately. ASE most likely cannot read hessians if ORCA can calculate and dump those.