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
Goals:
- 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:
- Force field implementation (Lennard-Jones, UFF) - Geoff
- Adapt obmm Open Babel tool (IO with Cjson)
- Fixed atoms (and fixed x, y, z)
- Constraints
- “Fuse” selected atoms (e.g., can move, but interatomic distances constrained)
- AutoOptimize 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.)
- Improved plot code, offering import (experiment), save, etc.
Nice to Have:
- Continuing user interface polish
- Improve UX when there are multiple file readers · Issue #932 · OpenChemistry/avogadrolibs · GitHub
- Improving surfaces dialog
- OpenGL 3.2 core profile
- Eye candy interaction rendering
- Align tool
- Auto-rotate tool
- Orbital table / orbital diagram plot (e.g., showing degenerate orbitals)
- Orbital table will have tabs for alpha / beta orbitals in open-shell molecules
- 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)