Difference between revisions of "To Do for 1.1"

Revision as of 07:11, 21 February 2010

The upcoming development series 1.1.x will be a series of unstable/beta releases, leading up to the 1.2.0 release. This process will be similar to the 0.9.x releases which lead up to the stable 1.0.x series.

Specific Plans

The Avogadro 1.1.x releases and 1.2 will rely on the current Open Babel 2.3.x releases (i.e., the current SVN trunk). Snapshots of Open Babel will be made to coincide with our releases.

General Ideas

• New draw tool for templates/fragments (e.g., click to add a benzene ring)

Open Babel Needs

• Reading multiple geometries and energies from QM codes (e.g., transition state searches, reaction paths, geometry optimizations, relaxed scans).
• Reading orbital energies
• Support for reading orbital coefficients (both restricted and unrestricted spin orbitals)

Geoff Hutchison

• Enhancing the "project tree" to highlight multiple molecular fragments independently
• Automatic structure -> name (including searching for multiple molecular fragments)
• Support in Open Babel for orbital energies -- and orbital energy diagrams in Avogadro
• Work on periodic force field calculations in Open Babel

Konstantin Tokarev

• Refactor spectra extension and improve UI (in progress)
• Add suppport for Raman spectra (done)
• Moved vibration list to dock (done)
• Enhance properties dialogs, fix sorting, add filtering
• Add filter to vibrations list
• Automatic fit of PlotWidget limits to loaded data
• Add changing of labels' font or remove corresponding buttons
• New type of scaling spectra: different scale factors for different intervals
• New dock for geometry optimization or relaxed scan results