November 2023 Development Update

Development
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November 2023 Development Update

I know these are popular, so I’m bringing it back while 1.99 is underway. I’m trying to keep the roadmap updated as well.

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

Here’s work after the 1.98 and 1.98.1 releases:

  • Added support for more fragments with the template tool, including ~60 ligands and ~110 functional groups
  • Added support to save & load the camera view through CJSON files
  • Fixed a bug revealing the PNG files in the “insert fragment” / “import crystal” dialogs
  • Fixing bugs with GFN-FF support
  • Fixing a bug with some ORCA output reading incorrect elements
  • Fixed a bug, now allowing script commands to rotate, zoom, translate the camera & align molecules through tool commands
  • Work in progress to build with Qt6 from @matterhorn103
  • Almost complete Python modules for CJSON and external scripts from @Aditya_Omar
  • Work in progress on spectra / energy plots
  • Work in progress for scripts to supply properties, not just modify the molecule / system

Beyond the core code, there’s lots more going on:

Documentation:

  • Teaching section brought back by @JGrantHill
  • Improved scripting documentation by @Dhruv_J
  • Improved “getting started” tutorials

Plugins

I’ve probably missed a few things, so please add comments below.

As always, help, feedback and suggestions are welcome!