Andreas Goetz

Thanks for your feedback. This is not currently implemented. But it is on our roadmap to provide functionality to compute both the electrostatic potential (required e.g. for ESP fits) and...

Atom types of heavy elements beyond Hf are not identified correctly due to a bug. I am issuing a fix with a PR that will close this issue. However, even...

Do we need to keep this open? It sounds like this feature request has been resolved. Should we change our release version source code accordingly?

@Madu86 this looks like it is resolved. Can we close this issue?

Both serial and MPI tests pass on macOS 13.2 (Ventura) with gcc 12.2.0.

Results for CMake build serial and MPI on macOS 11.7.3 (Big Sur) - gcc12.2.0, openmpi 4.1.4, Serial pass, MPI pass - gcc 11.3.0, openmpi 4.1.4, Serial pass, MPI pass -...

Output of Molden files has been implemented. QCSchema still to be added.

@Madu86 was this addressed?