[cclib-devel] QM log file parsing

[Noel O'B. <bao...@gm...>]

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