Improvements suggestions

I have used extensively the v1 of Avogadro because of some very nice features, here is what I liked and what I think should be kept in the Avogadro2. Those features were not present in any of the other Linux software I tested

  • clicking on the atom automatically adds the H even if the atom was already drawn
  • give the ability to draw cycles in color to have a better visualization

When I prepare an XYZ file for DFT

  • conformational search using a given force field.
  • “live” geometry optimization, i.e. being able to move atoms during the optimization, in order to tweak and find a better energetic minimum.
  • export the XYZ file in the working directory and not in the previous path. This should be an option that users could select.

As a Ubuntu user, either make snaps instead of an AppImage or update deb files in the repo, in order to have a more seamless use of the software.


That’s a bug. Should be fixed now.

The DebiChem team makes deb files and last time I checked, @RizzerOnGitHub was encouraging us to let them do updates. Otherwise, the GitHub build servers run on Ubuntu, so it shouldn’t be too hard to produce them.

As far as snaps, it’s an open issue: Snap package · Issue #920 · OpenChemistry/avogadrolibs · GitHub

I’m happy to help get pieces together, but as noted on the issue (and elsewhere on the forum) help is needed as far as snaps go.

It’s coming. I hadn’t realized that the current version doesn’t have Open Babel conformer search.

The “live” optimization is waiting on the new force field framework… which is waiting on my teaching to finish up so I have time for coding again.