Avogadro Roadmap

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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
  • 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
    • CMake magic to grab current translations at build time
    • Downloader support for updating translations
  • 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)
  • Cleanup plugin loading and downloader
    • Support subdirectories with plugin.json
    • Support install scripts from downloader (e.g., setup virtualenv)
    • Support precedence for downloaded plugins over built (e.g., replace original scripts with newer versions)
  • Crash Reporter / Breakpad
    • App integration
    • Server integration (crash.avogadro.cc)

Tool needs:

  • Selection - Marcus
  • Eye candy interaction rendering
  • Rotate around center-of-geometry
  • Port alignment tool from Avo1

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
    • Support for residues
  • 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