Avogadro 2023 Roadmap

[ghutchis]

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

Avogadro 2.0 Roadmap

I’ve placed various 2.0 roadmaps on different sites. It’s probably easiest to paste it here for discussion. Roadmap for Avogadro v2 Development Avogadro 1.91 August 2018 Expanded support for import / export Improved draw tool Improved automatic adjustment of hydrogens Automatic bond order - short bonds are double or triple Improved crystal / materials support (GSoC project) Integration with spglib to perceive space groups Symmetrize unit cells Reduce to primitive cells …

Roadmap for Avogadro 2023

Avogadro 1.98

Hopefully to be released in May 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
• 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 mid-summer

Avogadro 2.0

Hopefully to be released by Oct. 2023

What’s Left Before 2.0 Is Released?

Crucial Needs:

• Force field implementation (Lennard-Jones, UFF) - Geoff
  • Adapt obmm Open Babel tool (IO with Cjson)
  • Constraints / Fixed atoms
  • “Fuse” selected atoms (e.g., can move, but interatomic distances constrained)
  • AutoUpdate mode / tool
• Plotting / Graphing
  • VTK Charts
  • Spectra (e.g., IR, Raman, NMR, UV/Vis)
  • Energy plot (e.g., geometry optimization, IRC, etc.)
• Manual translation / rotation dialog
  • Including rotate around center / axis of selection (e.g., rotate a ligand by 45°, etc.)
• Peptide builder
• Conformer search dialog
• User documentation for https://two.avogadro.cc/

Code Updates

• Updating for Qt6 (i.e., can work with Qt 5.15 or Qt 6, eventually migrate)
• Updating dependencies (JSON, pybind, etc.)

Nice to Have:

• Continuing user interface polish
  • Improve UX when there are multiple file readers · Issue #932 · OpenChemistry/avogadrolibs · GitHub
• OpenGL 3.2 core profile
• Eye candy interaction rendering
• Align tool
• Auto-rotate tool
• Orbital table / orbital diagram plot (e.g., showing degenerate orbitals)
• Automatic decompression
• ORCA file reader
• More Linux packages
  • Conda-forge package
  • Snap package

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)

[ghutchis]

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.