Avogadro 1.1.0

Avogadro 1.1.0 was released on XX 201X.

What's New

This release marks the first of a "development" or beta releases of Avogadro, for adventurous users and programmers. It's stable enough for day-to-day use, but we do not yet recommend it for Linux distributions to package, since the programming interfaces may still change before 1.2.0, and some bugs and missing features still exist.

The following list includes some of the changes since Avogadro 1.0.0.

Interface

• Support for "growing" molecules by inserting a fragment in place of a selected hydrogen atom.
• Searches PubChem for an IUPAC name using the "Molecular Properties" command.

• Custom atomic colors, atomic radii, and atom and bond labels.

Tools

• Support for drawing new atoms with specified hybridization or geometry (e.g., octahedral metal centers, or trigonal bipyramidal)

Commands / Extensions

• A new Crystallography extension provides significant improved functionality for dealing with crystal structures, including:
  • Perception of space groups
  • Adjusting coordinates by "symmetrizing" them
  • Fractional coordinate editing

• New Orbital window
  • Allows easy selection of particular orbitals (by number or energy) for surface rendering

• Improved Cartesian editor
  • Allows copy/paste from a variety of computational chemistry packages

• New computational chemistry interfaces including:
  • ABINIT, contributed by Prof. Matthieu Verstraete
  • GAMESS-UK, contributed by Dr. Jens Thomas

• Support for Bader's Atoms-In-Molecule analysis, using QTAIM, contributed by Prof. Eric Brown, of Loyola University, Chicago

• Improved Orbital / Surface support
  • Support for GAMESS-US and GAMESS-UK formats
  • Support for the Molden file format
  • OpenQube project

Rendering / Display

• New color plugins:
  • Color by SMARTS -- match a given Daylight SMARTS pattern

Known Issues & Limitations

???