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.
If you’d like to try any of this, there are nightly builds for:
Lots of bug and performance fixes!
- Translations now work! A bug blocking translations from loading is now fixed and this led to a pile of translation fixes.
- There’s some initial code to set the interface language
- If you have some time - even only a little, you can contribute to our translations. Kudos to Ovari for a 100% complete Hungarian translation.
- Aritz merged some initial code for van der Waals surfaces, solvent-accessible surfaces, and solvent-excluded surfaces.
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
- There’s a draft to create a new template tool as discussed in this thread.
- There’s a contribution bringing back constraints during geometry optimization … I just need to finish the new optimization framework. But this should also enable interfaces to quantum programs (e.g., Gaussian) to supply the constraints to input files.
- There’s also work to fix HTTPS issues on Windows - if you can help test, it would be greatly appreciated!
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 and tweak features …
Thoughts? Questions? Ideas?