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Center for Nonlinear Studies |
The talk will focus on the Avogadro project, discussing the 1.x release series, along with the new work going in to Avogadro 2 and the broader Open Chemistry project. The Avogadro project started out as a grassroots community-developed project, with Avogadro 2/Open Chemistry receiving SBIR funding and being developed primarily by Kitware. The core Avogadro features and aims will be discussed, along with how we might better serve the wider community. Open Chemistry will be introduced, along with the two other projects developed as part of this work: MoleQueue for HPC/standalone program integration and MongoChem for chemical data storage, indexing, search and informatics. The talk will conclude with some discussion of the software process used in Open Chemistry (mirroring many elements of the general Kitware software process) including the use of Git for version control, Gerrit for online code review, CMake/CTest/CDash for build, testing and aggregation of results along with test-driven development and its application in areas such as visualization, data analysis and HPC.
Host: Christoph Junghans