Z-matrices in input file generator

General Discussion Suggestions
1

Hi there,

A lot of people have been asking for Z-matrix editors in Avogadro which apparently were never shipped with the original Avogadro.

However, something which seems to be missing in Avogadro 2 which was in the original Avogadro is the option to generate input files with z-matrix (or internal) coordinates. I still find myself going back to the original Avogadro to generate z-matrices for my input files because I prefer them to cartesian coordinates (they give far more information about the system you’re working with).

So I was wondering if it would be possible/simple to bring back the option to get Avogadro to create z-matrices new input files? For me, it’s really the only functionality that’s stopping me from deleting Avogadro 1 from my computer entirely.

2

Yes. It’s in the current continuous builds. The catch is that I can’t yet merge z-matrix inputs into the generator scripts because it’s not backwards compatible.

If you’re interested in trying it out, you can check out that branch of avogenerators and install them from a directory.