Following the Avogadro 2024 Roadmap
Avogadro 1.100
Released 21 January 2025
Avogadro 1.101
Released 14 September 2025
Next Release (23 October 2025)
Particular focus will be on:
- Improved docs and walk-through tutorials
- Initial auto-optimize tool
- Better handling of dependencies / environments / Python installation with pixi
- Migrating to new chart / plot package
- Improved animation tool UI
- Improved packaging for Mac and Windows builds
- Using Qt6
- Offering a MSI installer / Microsoft Store release
- Bug fixes / crash fixes
Avogadro 2.0
This will mostly concentrate on bug fixes, performance and polish, including documentation.
- Improved user documentation (i.e., nearly complete)
- Update screenshots
- YouTube walk-throughs
- Bug fixes and polish
- Further optimization improvements
- Auto-optimize tool
- Constraints for distances, angles, & dihedrals
- Recording trajectories
- Possibly simple molecular dynamics
- Ensuring consistent units in energies / gradients
- Plotting / spectra improvements
- Improved spectra dialog
- Import experimental spectra for overlay
- Additional spectra types e.g. VCD, MCD, etc.
- 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 spectra dialog
- Atom and bond custom properties
- Example calculator scripts (e.g., NMR signals, polarizabilities, etc.)
- Scripting improvements
- Multiple examples of each type (commands, charges, energy, etc.)
Future Plans
We intend to move to a scheduled release plan, with regular releases on 06 Feb (06 / 02 in DDMM format), 02 June (6 / 02 in the US) and 23 October (10/23 in the US - “Mole Day”)
- Optimization with point group / space group symmetry
- Improved conformer / trajectory support
- “Merge frames” into multiple layers
- Graphics / rendering improvements
- Support for OpenGL 4.0 core profile
- Volumetric orbital / charge / electron density shaders
- Improved builder tools
- Peptide builder
- Polymer builder
- 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)
- Trajectory / dynamics analysis
- Support for “streaming” large trajectories rather than loading all in memory
- Timeline view with properties
- 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
- Recording user interaction ⇒ scripts