Just a quick note to record an extremely successful event at Daresbury,
sponsored by Daresbury and EPSRC where we were able to build a
proof-of-concept infrastructure which takes log files and converts them to
CML. The CML obeys the CMLComp convention and so can be read into a semantic
repository (chempound). We have made varying amounts of progress on the
following codes:
* GAMESS-US
* GAMESS-UK
* Gaussian (various flavours)
* NWChem
* Molcas
* Turbomole
* QuantumEspresso
* Dalton
For all of these there is now a framework that translates raw logfiles into
semantic CML. These files can be directly read and analysed by Avogadro and
we hope to soon have a semantic logfile browser in it.
Some of the programs are highly parsed, others are more stublike. The
framework allows a collaborative community to increase the functionality of
the parser without needing to write procedural code.
All parsed material must conform to the convention and dictionaries. This
makes it possible to build a reliable toolchain for converting the output of
any program into the input of any other. (The input facility is less
generally advanced at this stage). For details (and please get involved!)
http://quixote.wikispot.org/Front_Page.
I would particularly like to thank Jens Thomas from Daresbury who has put
huge amounts of effort into this and is now taking a break from Science. We
shall miss you Jens.
Had I had a minute to think about it I would have brought a Blue Obelisk. So
please accept the award of a Blue Obelisk even though it's virtual at
present. Let me know where to send it...
P.
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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