We are pleased to announce the first beta release of the Open Chemistry suite of cross platform, open-source, BSD-licensed tools and libraries – Avogadro 2, MoleQueue and MongoChem. They are being released in beta, before all planned features are complete, to get feedback from the community following the open-source mantra of “release early, release often”. We will be making regular releases over the coming months, as well as automatically generating nightly binaries. A Source article from 2011 introduced the project, slides from FOSDEM describe it more recently, and the 0.5.0 release binaries can be downloaded here.

These three desktop applications can each be used independently, but also have the capability of working together. Avogadro 2 is a rewrite of Avogadro that addresses many of the limitations we saw. This includes things such as the rendering code, scalability, scriptability, and increased flexibility, enabling us to effectively address the current and upcoming challenges in computational chemistry and related fields. MoleQueue provides desktop services for executing standalone programs both locally and on remote batch schedulers, such as Sun Grid Engine, PBS and SLURM. MongoChem provides chemically-aware search, storage, and informatics visualization using MongoDB and VTK.

Avogadro 2

Avogadro 2 is a rewrite of Avogadro; please see the recently-published paper for more details on Avogadro 1. Avogadro has been very successful over the years, and we would like to thank all of our contributors and supporters, including the core development team: Geoff Hutchison, Donald Curtis, David Lonie, Tim Vandermeersch, Benoit Jacob, Carsten Niehaus, and Marcus Hanwell. We also recently obtained permission from almost all authors to relicense the existing code under the 3-clause BSD license, which will make migration of code to the new architecture much easier.

Some notable new features of Avogadro 2 include:

• Scalable data structures capable of addressing the needs of large molecular systems.
• A flexible file I/O API supporting seamless addition of formats at runtime.
• A Python-based input generator API, creating an input for a range of quantum codes.
• A specialized scene graph for supporting scalable molecular rendering.
• OpenGL 2.1/GLSL based rendering, employing point sprites, VBOs, etc.
• Unit tests for core classes, with ongoing work to improve coverage.
• Binary installers generated nightly.
• Use of MoleQueue to run computational codes such as NWChem, MOPAC, GAMESS, etc.

Avogadro is not yet feature complete, but we invite you to try it out along with the suite of applications as we continue to improve it. The new Avogadro libraries feature much finer granularity; whereas before we provided a single library with all API, there is now a layered API in multiple libraries. The Core and IO libraries have minimal dependencies, with the rendering library adding a dependence on OpenGL, and the Qt libraries adding Qt 4 dependencies. This allows us to reuse the code in many more places than was possible before, with rendering possible on a server

From: http://blog.cryos.net/archives/265-First-Open-Chemistry-Beta-Release.html