I think we’re pretty good on the Python3 case, but thanks for asking. I have a few suggestions for Avo2:
- We have a set of scripts for ‘input generation’ that could probably use some updates (e.g. programs you use, features, new DFT methods, better basis sets, solvation…)
- I had set up some example command scripts useful for building / editing, but there are clearly many more possibilities.
- We have support for Python scripts to read / write but not really any useful examples. Finding a format that’s not currently supported and writing an adaptor could be useful.
Those are a few great places to start - particularly the first two.
Happy to help show some examples. I had a few notes for command examples:
And of course one script probably shouldn’t handle everything from one of these programs. Maybe there’s a “Single Wall Nanotube” script and a “Multi-Wall Nanotube” script, etc.
Hope that gives some ideas - happy to help you get started on some things that help your work.