Next phase of work on NWChem

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Peter Murray-Rust

Oct 24, 2011, 7:39:43 PM10/24/11
to Quixote mail list, Marcus D. Hanwell, DeJong, Wibe A
I am now in PNNL and will be here for ca 9 days working with Bert deJong and colleagues. In that time we hope to at least:
 * create a first pass at NWChem dictionary
 * refine and robustify the current Compchem (top) dictionary
 * test and document the CML2NWChem input infrastructure
 * test and document the NWChem2CML output infrastructure
 * continue to add dictionary items
 * FoXify the main parts of NWChem - at least to significant proof-of-concept

 * install Chempound
 * populate it with sample data

 * update the Quixote wiki
 * write a paper on JumboConverters

assuming it goes well I shall be thinking about another Quixote workshop some time

It's a while since I did concentrated  hacking on this and may have forgotten stuff so please help if I appeal to the list for simple material.

Met with Marcus Hanwell in Mountain View. Things look good with Avogadro, etc.


Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
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