Jens Thomas

Lensfield Quixote

Quixote Projecthttp://quixote.wikispot.org

An international, open-source, open-data collaboration to design, test and deploy a modular, open source system of tools to organize, share and query computational chemistry data.

CCP1GUIAvogadro

Jens ThomasSTFC Daresbury

Laboratory.

What and Why

- countless cpu-hours are spent calculating data most of which is discarded/"archived" never to be found again

- data is the bread-and-butter of computational chemistry, yet most of it is never seen by the community

- we want to provide the infrastructure to archive and share chemical data

Expensivecomputerresources

Cumbersomearchaicoutput

BlackholeGenerate data

from scratch

Who and How a bottom-up pragmatic approach - build useful, open-

source, modular tools and encourage their adoption

the same tools for managing local data as running central repositories - encourages uptake

a community-based project, internet-based, owned by no-one (everybody).

countless cpu-hours are spent calculating data most of which is discarded/"archived" never to be found again

Results Databases prevent needless duplication of effort codes can be benchmarked/validated and new

methods compared with existing data supporting information for publications archived for re-

use/reproducibility new science will emerge from data-mining

Chemical Markup Language (CML) enormously simplifies implementing databases computational codes can be easily "chained" together data can be automatically validated tools (e.g. GUIs) automagically work with all codes

modular, open source tools - collaborate with existing projects where possible

lightweight, easy to install, flexible, easy to update, simple user interface & support the major community codes

same infrastructure to manage a local datastore or a public data repository

lensfield2 monitors filesystem and manages file transformation - conversion of legacy output -> CML

automate file uploads/downloads to local/remote repositories - use of EMMA/SWORD if required

currently have groups testing the alpha software collaborating to use tools to do science in the open:

"The Cyclobutadiene Mysteries"