Avogadro Roadmap

Roadmap for Avogadro v2 Development

Avogadro2 0.9

Released 7 March 2016

Avogadro 1.91

(Already implemented):

• Expanded support for import / export
• Improved draw tool
  • Improved automatic adjustment of hydrogens
  • Automatic bond order - short bonds are double or triple
• Improved crystal / materials support (GSoC project)
  • Integration with spglib to perceive space groups
  • Symmetrize unit cells
  • Reduce to primitive cells

Avogadro 2.0

• Finish auto-optimize force field support
  • Add force field constraints

General needs:

• Selection Tool & Menu
  • Needs selection box
  • Selection needs to be undo/redo-able
  • Selections should be saved to CJSON
  • Many features need to be "selection enhanced"
• Residue / fragment support - Marcus
  • GSoC_Ideas_2018#Project:_Biological_Data_Visualization
• Foreign Language Translation Setup
  • Create initial POT templates
  • Create Launchpad setup for Avo2 templates / translations
  • Create scripts to generate .QM files from .PO using lupdate / lrelease
  • Create GitHub repository to download QM files
• Hydrogen geometry - Geoff
  • Formal charges, hybridization
  • Unit tests
• Force field implementation (Lennard-Jones, UFF) - Geoff
  • Adapt obmm Open Babel tool (IO with Cjson)
  • Constraints
  • Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
• Global settings dialog (Marcus for initial implementation at least)
  • Download input generators
  • Download python IO layer
  • Search paths for fragments, etc.
  • Download / update translations
• Crash Reporter / Breakpad
  • App integration
  • Server integration (crash.avogadro.cc)

Tool needs:

• Selection - Marcus
• Eye candy interaction rendering
• Rotate around center-of-geometry

Extension needs:

• View along axes
• Re-center view
• Improved force field support
  • Auto-optimize
  • Freeze / constraints
• Selection (by element, residue, etc.)
• Properties Tables
  • Need bond, angle, torsion, non-bonded iterators
• Spectra
  • Vibrations
  • Orbital table
• Build features
  • Insert SMILES
  • Insert fragment
  • Insert peptide
  • Insert DNA/RNA (via FASTA format)
  • Invert chirality
  • Open / search MongoChem
• Fragments
• Crystal structures
  • Crystallography (Patrick)
  • spglib
  • Perceive / Set space group
  • Fill unit cell

Rendering needs:

• Labels
• Dipole moment
• Cartoon
  • Needs residue support
• Hydrogen bonding
• Forces
• Settings Dialogs - couple of examples already there
  • Color plugins
  • Configure element colors
  • Valence check
  • Hybridization
  • Partial charge
• Merge VdW rendering (Auto, AO off, AO on) - Tim
• Volume density, contours (VTK integration) - Marcus

Interface Polish

• Settings / Preferences
  • Custom atomic colors
  • Custom radii
• Menu reorganization
  • Help menu
    • Links to website, manual, bug reporting, etc.
• Mac polish - Geoff
  • Mac laptop keys (no 3-button mouse) - Geoff
  • Info.plist (and other icons)
  • Remove Mac menu icons
  • Fix high-resolution icons