Avogadro Roadmap: Difference between revisions

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===Avogadro2 0.9===
===Avogadro2 0.9===


Released
Released 7 March 2016


===Avogadro 1.91 ===
===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===
===Avogadro 2.0===
* Finish auto-optimize force field support
** Add force field constraints


== General needs: ==
== General needs: ==


* Selection Tool & Menu - Geoff or Marcus
* <strike>Selection Tool & Menu</strike>
** 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
* Residue / fragment support - Marcus
* Translation Setup
** [[GSoC_Ideas_2018#Project:_Biological_Data_Visualization]]
* Foreign Language Translation Setup
** <strike>Create initial POT templates</strike>
** Create Launchpad setup for Avo2 templates / translations
** <strike>Create scripts to generate .QM files from .PO using lupdate / lrelease</strike>
** <strike>Create GitHub repository to download QM files</strike>
** CMake magic to grab current translations at build time
** Downloader support for updating translations
* <strike>Hydrogen geometry</strike> - Geoff
* <strike>Hydrogen geometry</strike> - Geoff
** <strike>Formal charges, hybridization</strike>
** <strike>Formal charges, hybridization</strike>
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** Constraints
** Constraints
** Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
** Updated geometries (i.e., drag an atom - force reoptimize w/ AutoOpt mode)
* Global settings dialog (Marcus for initial implementation at least)
* Cleanup plugin loading and downloader
** Download input generators
** Support subdirectories with plugin.json
** Download python IO layer
** Support install scripts from downloader (e.g., setup virtualenv)
** Search paths for fragments, etc.
** Support precedence for downloaded plugins over built (e.g., replace original scripts with newer versions)
** Download / update translations
* Crash Reporter / Breakpad
* Crash Reporter / Breakpad
** App integration
** App integration
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== Tool needs: ==
== Tool needs: ==


* Selection - Marcus
* <strike>Selection - Marcus</strike>
* Eye candy interaction rendering
* Eye candy interaction rendering
* Rotate around center-of-geometry
* Rotate around center-of-geometry
* Port alignment tool from Avo1


== Extension needs: ==
== Extension needs: ==
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** Orbital table
** Orbital table
* Build features
* Build features
** Insert SMILES
** <strike>Insert SMILES</strike>
** Insert fragment
** Insert fragment
** Insert peptide (via FASTA format)
** Insert peptide
** Insert DNA/RNA
** Insert DNA/RNA (via FASTA format)
** Invert chirality
** Invert chirality
** Open / search MongoChem
** <strike>Open / search MongoChem</strike>
* Fragments
* Fragments
** Support for residues
* Crystal structures
* Crystal structures
** Crystallography (Albert)
** Crystallography (Patrick)
** spglib
** <strike>spglib</strike>
** Perceive / Set space group
** <strike>Perceive / Set space group</strike>
** Fill unit cell
** <strike>Fill unit cell</strike>


== Rendering needs: ==
== Rendering needs: ==

Latest revision as of 16:25, 4 July 2018

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
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