April 2023 Development Progress

Much like last April a busy spring semester is finishing up and Google Summer of Code will be starting up soon.

Suggestions, bug reports, and the like are always welcome! and you can also follow the “pulse” on our GitHub page.

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

Recent Work

Much of the recent work has been from @mhanwell with a lot of “infrastructure” work:

  • Working to build the code with Qt6 or Qt5
  • Modernizing the Cmake build system
  • Removing unused code (Protocall, MongoChem)
  • Fixing VTK charts (which now means plotting spectra can resume soon)
  • Updating our Python wheel builds for recent versions of Python

A few other bug fixes:

  • Deleting an atom should delete the hydrogen atoms connected (as reported here)
  • Reading vibrations from Mopac files

Also partly inspired by a forum thread, there’s now support to save graphics from Python scripts e.g. screenshots.py. I’m working to get some cleaner scripting support for common tasks over the next few weeks.

In short, while none of this may be super exciting, it’s a good start to build more of the roadmap this summer.

As always, feedback and suggestions are welcome!