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 - | * <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) | ||
* | * 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 | * 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: == | ||
Line 50: | Line 74: | ||
** Orbital table | ** Orbital table | ||
* Build features | * Build features | ||
** Insert SMILES | ** <strike>Insert SMILES</strike> | ||
** Insert fragment | ** Insert fragment | ||
** Insert peptide | ** 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 ( | ** 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: == | ||
Line 89: | Line 114: | ||
*** Links to website, manual, bug reporting, etc. | *** Links to website, manual, bug reporting, etc. | ||
* Mac polish - Geoff | * Mac polish - Geoff | ||
** Mac laptop keys (no 3-button mouse) - Geoff | |||
** <strike>Info.plist (and other icons)</strike> | ** <strike>Info.plist (and other icons)</strike> | ||
** <strike>Remove Mac menu icons</strike> | ** <strike>Remove Mac menu icons</strike> | ||
** | ** <strike>Fix high-resolution icons</strike> | ||
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 / lreleaseCreate GitHub repository to download QM files- CMake magic to grab current translations at build time
- Downloader support for updating translations
Hydrogen geometry- GeoffFormal 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)
spglibPerceive / Set space groupFill 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.
- Help menu
- Mac polish - Geoff
- Mac laptop keys (no 3-button mouse) - Geoff
Info.plist (and other icons)Remove Mac menu iconsFix high-resolution icons