What's needed in Avogadro 2?

grimme-lab / avogadro-container

Container version of avogadro1 for distros not supporting avogadro1 anymore

MIT License

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What's needed in Avogadro 2? #2

Open ghutchis opened 2 years ago

ghutchis commented 2 years ago

While I think this is really creative.. what does the Grimme group (or others) need before adopting Avogadro 2?

Happy to start a conversation over e-mail too. Thanks!

awvwgk commented 2 years ago

Personally, I'm already using Avogadro 2 for building molecular structures. I'm also still using a lot other visualizers, like gmolden (quickly visualizing energy profiles), ChimeraX (for publication graphics), or Vesta (for editing crystal / solid inputs), where Avogadro 2 was so far not that well-suited.

ghutchis commented 2 years ago

Great to hear. I'd definitely like to have plots for energy profiles and continue to improve both graphics and crystals. Any feedback you (or others in the group) can provide would be most welcome.

haneug commented 2 years ago

I use Avogadro regularly in my computational chemistry studies for the preparation of geometries/preparation of transition state searches. Like Sebastian, I use other programs for visualization. The most important features for me are the bond-centric manipulation tool, the align tool, and atom manipulation in general. Here Avogadro offers everything I need and feels very intuitive. When I try Avogadro2 some features available in Avogadro are missing (or were missing), the documentation is missing, and atom manipulation feels a bit unfamiliar (this would likely change after I use it a bit more). On the other hand, I have not (yet) heard of new features only offered by Avogadro2 which are interesting for me. The energy profiles sound interesting!

ghutchis commented 2 years ago

While we ourselves use multiple programs for visualization (e.g., Beautiful Atoms for Blender), I'd be curious to know anything particularly lacking / missing. Feedback is very useful.

I haven't ported the align tool, but that should be an easy evening task.

IMHO, the biggest features of Avogadro2 are rebuilding the rendering. It quite easily handles 10^5 atoms.

Much better symmetry perception and symmetrization
Much easier to write Python menu commands or tweak the input generators (also scripts)
Now electrostatics can also be scripts, so I can grab partial charges from xtb (D4 / GFN2).
Shortly, I'll post the optimizer, which also allows scripts (e.g., xtb including periodic systems).
We're also finishing up a new builder tool for inorganic complexes / organometallic systems.

Most of all, it's a much better framework to maintain and extend.

ghutchis commented 2 years ago

As for transition states, I have a few research ideas .. we'll see how they pan out over the next few months.