Jonathon Vandezande

I'm looking to start parsing the NMR section of ORCA, and was hoping we could get some sort of consensus on what should be parsed. ORCA 4 only supports GIAO....

I recently got a request from someone for CASSCF support. I'm willing to write up the ORCA section, but I think we may need to figure out how we want...

This looks great! Since Ruff 0.2.0, linting is moved to its own section (https://docs.astral.sh/ruff/configuration/): ``` [tool.ruff.lint] select = ["E", "W", "F"] ```

@Borda, sorry if there was any confusion, I'm not an official maintainer of this code, just an enthusiastic user and a supporter of using ruff for everything. The PR looks...

Any updates on manually specifying the topology of 3D structures? I'm looking to generate SDF files with r-groups swapped out, and it would be great to perform an initial GFN-FF...

Thanks @bergquist, I'd be happy to be an author. Since I did the work during my post-doc, it would be best to use those affiliations, with only a footnote for...

Yes, the true atomic mass would be better than the averaged atomic mass. Feel free to submit a PR. It should be noted that this is a very poor implementation...