Hartree Seminar: Marcus Hanwell (Kitware Inc)

Open Chemistry Avogadro, Chemical Data, and JupyterLab

The Avogadro project turned ten last year, hear about the 1.x series in maintenance, and some of the new work on Avogadro 2.x as we work to finally make the 2.0 release. Avogadro 2 is more scalable, and designed as a number of libraries addressing more than just graphics. These libraries are used in a traditional desktop application capable of editing, input generation for codes, and analysis of output. It is essential that tools are made available that make is easier for those generating new data to store, search, and share their data with the wider community. Furthermore, strong links are needed to government databases to link to existing data, reuse what is available, and ideally link new data to existing data using semantic web technologies.

Progress on a new open source project will be described, discussing a platform for chemical data being developed in a collaboration between Kitware and LBNL. This ambitious project offers search, data analytics, delivered using modern web technologies for interactive visualization of chemical data. These capabilities are being coupled with an electronic notebook interface, high-performance computing resources, and a powerful data server exposing RESTful API. The platform puts data creation at the center of the workflow, with reproducible lab notebooks, to automatically create data entries that are available within the notebook, over the web using industry standard web programming interfaces, and as part of the linked semantic web. Data formats are also being developed and extended, along with work to integrate experimental data in order to augment predictive capabilities of in-silico simulations.

Wednesday 13th September, 10.00-11.00, VC1, Hartree Building


Wednesday, 13 September, 2017 - 10:00 to 11:00