Avogadro2 0.7.0

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Avogadro 2 0.7.0 was released on December 2, 2013.

What's New

Avogadro 2 is a rewrite of Avogadro, and still lacks features present in Avogadro 1. Both packages can be installed on the same system, and so it is possible to try the latest without losing access to the previous version. We will be making occasional releases of Avogadro 1.x too, along with migrating functionality to Avogadro 2. We value your feedback, and hope that you will find the improvements made in version 2 useful.

This release is the third in the series of the Avogadro 2 rewrite. The following list includes some of the highlights, with previous blog posts for 0.5.0 and 0.6.0 releases. You can also view the Open Chemistry posts to see the latest activity in the larger Open Chemistry project.

Interface

  • Prompt to save on changes to the molecule
  • Display the current version of the application in the window title
  • Basic support for periodic structures/crystals
  • RPC interface for remote control/interaction
  • Job submission using MoleQueue
  • Search for similar molecules in MongoChem

Tools

Several tools ported since the last release:

  • Measurement tool
  • Bond-centric tool
  • Text rendering

Commands / Extensions

  • A new Crystallography extension provides functionality for dealing with crystal structures
  • Improved Cartesian editor
    • Allows copy/paste from a variety of computational chemistry packages
  • Python-based input generators for several packages:
    • GAMESS-UK
    • APBS
    • Gaussian
    • MolPro
    • MOPAC
    • NWChem
    • Q-Chem
    • Terachem
  • Ported support for Bader's Atoms-In-Molecule analysis, using QTAIM, contributed by Prof. Eric Brown, of Loyola University, Chicago
  • Interface to NIH chemical structure resolver, search for chemicals by name
  • Use Open Babel for file conversion, structure optimization, etc in a separate process
  • Paste chemical descriptors in to the interface

Rendering / Display

Specialized scene graph with support for impostor-based sphere rendering. Support for several standard visualization types:

  • Ball and stick
  • Licorice
  • Van der Waals (with or without ambient occlusion)
  • Triangle meshes, typically displaying isosurfaces