Following the Avogadro 2024 Roadmap
Avogadro 1.100
Released 21 January 2025
Next Release (June 2025)
- Improved user documentation (i.e., nearly complete)
- Bug fixes and polish
- Further optimization improvements
- Auto-optimize tool
- Constraints for distances, angles, & dihedrals
- Recording trajectories
- Possibly simple molecular dynamics
- Plotting / spectra improvements
- Band diagrams (beyond Yaehmop)
- X-ray diffraction
- Density of states / partial DOS
- Energy / conformer plot (e.g., multiple conformers, trajectory, etc.)
- Orbital energy diagram
- Improved conformer / trajectory support
- “Merge frames” into multiple layers
- Graphics / rendering improvements
- Support for OpenGL 4.0 core profile
- Improved builder tools
- Peptide builder
- Polymer builder
- Python / Scripting improvements
- Better handling of dependencies / environments / Python installation
- Reading cube / volumetric data
- Property calculators (i.e., scripts to predict logP, etc.)
- Packing multiple script types into one “combined” plugin (e.g., xtb energy, charges and commands)
- Embedded Python terminal
Post 2.0 Roadmap
Ideas are always welcome, but include a few ideas:
- Rendering
- Volumetric orbital / charge / electron density shaders
- Building / editing features
- Editing / building with symmetry (e.g., retaining point group and space group)
- Micro-solvation / solvation “fill”
- Materials interfaces / heterojunctions
- Find-and-replace options (e.g., replace 50% of gold atoms within 3 A of the center)
- Optimization with point group / space group symmetry
- Recording user interaction ⇒ scripts
- Trajectory / dynamics analysis
- Support for “streaming” large trajectories rather than loading all in memory
- Timeline view with properties
- More ideas to come