Roadmap for 2.1 Release

[ghutchis]

The plan is for a v2.1 release on 23 October 2026 (or 10/23 here in the US = “Mole Day” as part of National Chemistry Week).

That means I’d like to have a “freeze” for bug-fixes, documentation, translation updates, etc. around 1 October (i.e., about 3 weeks).

If you have bugs or feature requests that you really want to see, please reply below. (I’ll be editing this over the next few days as well.)

• Performance
  • Faster geometry optimization & auto-opt tool
  • Faster MO and electron density rendering (~20-25x faster)
  • Faster ORCA parsing
• Features
  • Improved navigation support
  • Improved conformer / trajectory support
  • Initial polymer builder
  • Batch calculations of energies and forces
  • Support for custom atom, bond, residue, and conformer properties
    • Reworking vibrations to allow per-conformer (step) Hessians
  • Extend conformer plot to track distance scans
    • Record optimizations / dynamics from auto-opt tool
  • Transparent compression support (for .gz, .bz2 .xz and .zstd files)
  • New Z-matrix / internal coordinate editor
    • Support for at least some input generators (e.g., ORCA, Gaussian, Q-Chem, MOPAC)
• Bug Fixes
  • Windows crash diagnostic (Sentry) builds
  • Fix for Windows problems with Gaussian .out files
  • Fix for missing conformers from Open Babel
  • A variety of pixi and plugin fixes
  • A huge variety of bug fixes
• Plugins and Automation
  • Improved automation support, including example scripts
    • Initial MCP and Skill for LLM automation
  • Progress dialogs for plugins, including # of steps, energies, etc.
• Build Updates
  • Windows ARM support

[ghutchis]

I also mentioned (based on the survey) that I’d be setting out some “help wanted” and “good first issue” options - most of which don’t take a lot of time, but would be very helpful.

• Please test the continuous builds and report bugs or issues you find
• If you use Windows and have experienced crashes, please let me know so you can try the new Sentry diagnostic builds (with a crash reporter)
• If you have a moment, please reply if there are parts of the documentation that are missing or confusing (e.g., a bunch of comments from the survey were features that already exist)

I’ll have a few more, but these are definitely the 3 most helpful things right now.

[ghutchis]

A few thoughts for “beyond 2.1” development effort:

• WebAssembly / avogadro-web release
• Improved scripting / automation support
• Improved crystal / materials tools
  • Integrated CIF support, including partial occupation (also helps PDB)
    • Likely using gemmi library
  • Further improvement in crystal packing / slicing
  • Integrated slab generation, view by Miller plane, etc.

More ideas / wishlist items?