Jennifer A Clark

Hmm I thought this was supposed to merge upon approval, do I need to do anything else?

I expect these changes will spur discussion so I didn't bother with the tests yet.

It won't break the output. I've been using it with success for quite some time. I actually forgot I made some of these changes but I want to merge them...

@tylerjereddy I cleared it on the original issue, but you'll see the edits to applicable transforms with tests have been merged.

The CodeCoverage stipulation is failing because of the most recent merge into the development branch related to RDKit... is there a work around for this? The code relevant to this...

Ok sure, let me know when you decide to go with this fix or if I should delete it. To find this solution I followed the order of operations in...

Thanks, I do think returning the quadrupole moment is something that must happen. Most people calculate the quadrupole moment with just the diagonal elements and it's only Gray and Gubbins...

Unlike my other recent Pull Requests, I haven't updated the docs or tests for this one. Since there is ongoing work with LAMMPS compatibility, I wanted opinions. I've been using...

Hey I'll get to these @hmacdope, but I did add a case with exactly zero dipole and quadrupole, namely methane in the tests. Does that not satisfy your intention? Otherwise,...

These errors don't appear locally for me.