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 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
-
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
- 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
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])
- e.g.
-
Python terminal
- “Shortcut” commands (e.g., select atom 5)