UPDATE - landmark

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Peter Murray-Rust

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Jun 3, 2011, 10:52:25 AM6/3/11
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Today marks an important and impressive landmark in the Quixote project.

* The paper for J. Cheminf. is written and will be include in the TOC to be sent to JC. Well done everyone especially Pablo.
* The parsers and compchem convertes are alpha-beta for Gaussian and NWChem. They are being soaktested on 6000 files. Advances are then likely to be incremental
* we have clear dictionary coherence between Gaussian and NWChem. More entries will be on an incremental basis
* we have alpha versions of tools to create inputs for NWChem and can easikly adapt for most other codes
* we have a critical mass of content
* Sam Adams has created a great Chempound repository which he will announce RSN. It's already got a lot of Anna's files in.
* Avogadro looks great and the enhancements path looks straightforward.

I feel confident in saying that the Quixote project has strong proof-of-concept. It can be demo'ed, new material can be added, it can be searched. The paper reflects reality, not vapourware.

The system already has several unique features:
* a universal syntax/ontology
* a repository technology
* the ability to add display and analysis tools at several points.

The design makes it straightforward to extract and display information from the repo. Sam is looking at some exciting display/analaysis technologies.

Immediate future:
* PMR to robustify parsing, and add more tutorials
* MH to enhance Avogadro
* MR group (and others) to look into job creation and possibly submission
* parsers for other codes (driven by need and availability of data files)
* enhanced dictionaries
* link up with solid state
* calculation of derived properties
* plan future meetings
* explore where repos may be hosted and what their content is.
* interaction with other code groups

This is ca 8 months from the Zaragosa meeting and I think the progress has been astounding.

P.



--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069

Pablo Echenique

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Jun 4, 2011, 10:22:57 AM6/4/11
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This is actually impressive!
We should meet next week to see how we can help with the dictionaries, the parsers, the debugging of the repo, etc.
I have set up a poll here http://www.doodle.com/7txfh37dex24mr76
Best,
  Pablo. 
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