Re: [cclib-devel] QM log file parsing

[Karol M. L. <km...@mm...>]

On Monday 27 September 2010 14:28:50 Noel O'Boyle wrote:
> Hi all,
>
> It seems like there's an initiative involving PMR and others to get
> comp chem file parsing working properly: Quixote. I think the
> general idea is to have people uploading their log files to a
> central database when they submit a paper, and to have parsers that
> extract the information. They also want the ability to write out
> input files for new calculations based on the info in the old ones
> (or something like that).
>
> Although the parser is unlikely to be based on cclib (being
> realistic - there was talk of ANTLR parsers and Java and so forth),
> cclib should still have a role to play here even if only to provide
> log files and cross-validation of extracted results.
>
> There's a mailing list at
> http://groups.google.com/group/quixote-qcdb and there's a wiki at
> http://quixote.wikispot.org/Front_Page. I've sent some emails to the
> list describing cclib.
>
> - Noel

That does sound interesting. I wonder how many people will actually be 
depositing log files there.

-- 
written by Karol Langner
Sat Oct  2 14:41:36 CEST 2010