Hard to believe it’s already June! Continuing on the April report, here’s some progress from June.
We are fortunate to have another talented Google Summer of Code student this year. Please take a look at Aritz’s plans to improve biomolecular modeling and visualization.
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!
- Work to generated signed / notarized Mac packages for releases.
- Improved rendering of opaque meshes including custom colors and opacity.
- Improved support for importing space groups.
- Fixed a crash using layers.
- Fixed a memory bug found using Valgrind and added new “sanitizer” checks to prevent future memory bugs.
- Updated atomic masses to 2021 values.
Work In Progress
- Aritz has some initial code for van der Waals surfaces which will eventually include solvent-excluded and solvent-accessible surfaces and mapped properties as well.
- Also some Initial “close contact” rendering which will eventually include hydrogen bonds, chalcogenide bonds, and other options. (suggestions welcome)
- There’s a draft to create a new layer from a selection.
- 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!