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Avogadro 2.0 Roadmap


#1

I’ve placed various 2.0 roadmaps on different sites. It’s probably easiest to paste it here for discussion. :slight_smile:

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
    • Many features need to be “selection enhanced”
  • Residue / fragment support - Marcus
  • Translation Setup
  • 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
  • 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

April Status Update - Release Roadmaps, etc
#2

IMHO here are some of the biggest needs:

  • Interactive force field optimization
  • Finish Python plugin support including downloader
  • Residue / fragment / biomolecule support
  • Build features:
    • Insert fragment
    • Insert peptide
    • Insert DNA/RNA
  • Render:
    • Labels
    • Forces
    • VTK integration (volumetric rendering, etc.)