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Avogadro 2 0.6.0 Release

July 22, 2013

We are pleased to announce the release of version 0.6.0 of the Avogadro 2 application and libraries, with source and binaries available here. This follows the release of MoleQueue 0.6.0 earlier this month, and the initial release of the suite of Open Chemistry tools in April. This release features a number of enhancements to the application and libraries made over the last three months of development, including refactoring of the quantum mechanics classes and readers to separate data storage from calculation code, and changes to take full advantage of the file format API from the quantum output file readers. Support for fractional coordinates was added to the CML format and the periodic table widget is now resizeable.

Avogadro 2 The Open Chemistry project
VTK image diffing was added to to regression tests allowing for rendering baselines to be verified automatically, and integration with the NIH structure resolver service allows for molecules to be searched for by common name. The cube and mesh classes were moved to the core module, and initial integration of ProtoCall for client-server communication was merged. This release also features a contribution from Tim Vandermeersch adding support for ambient occlusion to the Van der Waals representation (shown below), along with numerous improvements to the integration of quantum output files with the application. Please keep the feedback coming as we work on adding in new features for the next release.

Ambient occlusion in Avogadro 2 Molecular orbital isosurfaces in Avogadro 2
We acknowledge that the development of Avogadro 2 has been funded by a US Army SBIR with the Engineering Research Development Center under contract (W912HZ-12-C-0005) at Kitware Inc., along with contributions from the community.

Tags:
Open ChemistryScientific Computing

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