Following the Avogadro 2023 Roadmap
Avogadro 1.99
Released by 10 Feb 2024 (for Ubuntu LTS and other Linux distros)
Goals:
- Improved optimize framework
- Auto-optimize tool
- bond / angle / torsion constraints
- better integration with Open Babel force fields
- Improved surfaces
- Orbital table like Avogadro 1.2
- Faster surface generation
- Plotting (with VTK)
- Energy plot (e.g., multiple conformers, trajectory, etc.)
- Spectra plotting (IR, Raman, NMR, UV/Vis, CD)
- RMSD plot (e.g., between multiple conformers)
- Radial distribution function
- Conformer search dialog
- More ligands / functional groups for template tool
- Python / plugin enhancements
- Better selection of Python environment
- Install Python prerequisites with download tool
- More automation & scripting features
- XTB scripts
- Bug fixes and polish
- Improved user documentation (i.e., nearly complete)
Avogadro 2.0
Hopefully to be released … probably Spring or Summer 2024
- Further optimization improvements
- Auto-optimize tool
- Constraints for distances, angles, & dihedrals
- Recording trajectories
- Possibly simple molecular dynamics
- Orbital table like v1.2
- Plotting / spectra improvements
- Band diagrams (beyond Yaehmop)
- X-ray diffraction
- Density of states / partial DOS
- Energy / conformer plot (e.g., multiple conformers, trajectory, etc.)
- Improvements to UV, NMR, etc. plots
- Orbital energy diagram
- Improved conformer / trajectory support
- “Merge frames” into multiple layers
- Bug fixes and polish
- Improved launch speed
- Any menu / interface reorganization
- Support for Qt6
- Graphics / rendering improvements
- Support for OpenGL 3.2 core profile
- Improved builder tools
- Peptide builder
- Polymer builder
- Python improvements
- Embedded Python terminal
Post 2.0 Roadmap
Ideas are always welcome, but include a few ideas:
- Rendering
- Improved rendering & speed (e.g., dynamic level-of-detail for surfaces)
- depth of field blurring
- 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