Avogadro Projects for beginners

General Discussion
1

Hi!

I’m a chem graduate learning python and js by my own. I’ve written a few scripts for both, one for thermodynamics and a few for dynamic behavior in websites (hamburger menus and so on).

I use git/github daily, although I haven’t collaborated much (just in a few projects).

Are there any codes that might need proofreading or updates for python3, or easy problems to solve that might be helpful for you?

Kind regards,
Mr Nobody.

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2

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.

3

Alright, I’ll be taking a look during the following days. Seems a lot of interesting stuff.
Thanks for the detailed reply.

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