jens thomas lensfield quixote. quixote project an international, open-source, open-data...
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Jens Thomas
Lensfield Quixote
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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.
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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
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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).
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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
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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"