June 2022 Development Update

While there’s still a week left, I started the June report early.

If you’re curious to follow, the GitHub page shows the details I use to pull in these updates.

New 1.96 Release: Much of the progress from April and May were bundled into the new release. If you’re using older versions, please upgrade.

As a reminder, suggestions, bug reports, and the like are always welcome! and we greatly appreciate help with language translation, coding, and Python plugin development.

If you’d like to try any of this, there are nightly builds for:

Recent Work

Lots of bug and performance fixes!

Screen Shot 2022-06-22 at 2.32.47 PM

  • If you have some time - even only a little, you can contribute to our translations. Kudos to Ovari for a 100% complete Hungarian translation.
Translation status

  • I merged a framework for partial charges and electrostatics, which will soon include support for Python scripts to assign charges or electrostatic potentials (e.g., ML-based methods, etc.) If you have suggestions, please mention some codes to integrate (e.g., beyond Open Babel).

  • Aritz merged new non-covalent rendering for hydrogen bonds, halogen bonds, and chalcogen bonds, including new config options.

  • We fixed a bug on Linux with transparent windows.
  • Avogadro will now use direct support for CJSON in Open Babel, which should improve reading vibrations, partial charges, conformers, etc.
  • There’s a new tool for inserting DNA/RNA

Work In Progress

Feedback Welcome

Many people have provided feedback, particularly to the new 1.96 release. Please continue to post - this is a community, open source project and suggestions, complaints, critiques are very welcome. We try to squash :bug: :beetle: and tweak features …

Thoughts? Questions? Ideas?

One other big update - @mhanwell just merged an update to VTK9. There will likely be some instability for a bit, but this should help us keep up with distributions.