Avogadro 2023 Roadmap

I have another post about the roadmap for 2.0, but unless you look for it, it’s hard to find:

Roadmap for Avogadro 2023

Avogadro 1.98

Hopefully to be released in May October 2023

  • Improved rendering including ambient occlusion
  • New template tool for assembly of inorganic complexes and ligands / functional groups
  • Initial “perceive bond orders” for XYZ and other files
  • Add points for centroid and center-of-mass
  • Manual translate / rotate dialog’
  • Native support for reading Orca 4 / 5 files, including orbitals and vibrations
  • Initial optimization implementation, including Python scripts for energies / forces
  • Improved molecule property dialog
    • Molecule names from PubChem
    • Button to copy text
  • Many performance improvements
  • Many bug fixes

Avogadro 1.99

Hopefully to be released by the end of 2023


  • Auto-optimize tool
  • Improved optimize framework, including constraints
  • Plotting (with VTK)
    • Spectra plotting (IR, Raman, NMR, UV/Vis, CD)
    • Energy plot (e.g., multiple conformers, trajectory, etc.)
    • RMSD plot (e.g., between multiple conformers)
    • Radial distribution function
  • Conformer search dialog
  • Orbital table like Avogadro 1.2
  • More ligands / functional groups for template tool
  • Better selection of Python environment
  • Install Python prerequisites with download tool
  • XTB scripts
  • More automation features
  • Bug fixes and polish
  • Improved user documentation (i.e., nearly complete)

Avogadro 2.0

Hopefully to be released Real Soon Now™ … probably Spring 2024

  • Bug fixes and polish
  • Improved launch speed
  • Any menu / interface reorganization
  • Peptide builder (if not finished in 1.99)
  • Polymer builder
  • Embedded Python terminal

What’s Left Before 2.0 Is Released?

Crucial Needs:

Code Updates

Nice to Have:

Scripting Support

  • Python Bindings
    • Core classes
    • Jupyter integration
      • Example Jupyter notebooks and documentation
  • RPC calls
    • Open / Load File
    • Save File
    • Save to String
    • Save Graphics (part of 1.98 release)
    • Change frame / coordinates
    • Save Movie
    • Code support for extensions / tools to expose signals / commands
      • e.g. insert_smiles("c1ccccc1", [0.0, 0.0, 0.0])
  • Python terminal
    • “Shortcut” commands (e.g., select atom 5)

I’ll be updating this post through the spring / summer. I’d really like to release in Oct. 2023… (i.e. 10/23).

My hope is that more than this will get finished, but I’m setting out a roadmap to give an idea when things will be ready and to provide some public accountability.