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