Re: [cclib-devel] Good vibes from tools meeting

[Grant H. <Hi...@Ca...>]

Firstly, congrats on the paper guys.


On Fri, 2008-03-14 at 19:58 +0000, Noel O'Boyle wrote:

> Someone pointed me to a UK calculation farm which might give me access
> to a variety of codes. I haven't chased this up - it may/may not be
> possible.

Is that NSCCS? I've had pretty good experiences with them so far,
although it's been for more "traditional" uses. Grant proposals could be
reasonably short and we heard back within a couple of weeks. Nice piece
of iron too.


> At the meeting, there was also a consensus that we should contact all
> QM codes and ask for a formal description of their machine readable
> formats. If any QM codes respond, both ourselves and OpenBabel will
> then add support.

The new version of Molpro (shouldn't be too far off) looks like it'll be
dumping xml'ised output by default, or certainly with very little
effort. While this should make the output easy to parse there will still
be the Molpro scripting capabilities stumbling block. Assuming you guys
can put up with some very naive questions I may be able to take a look
at adding something to cclib to parse the xml output in at least simple
cases. That, of course, depends on my free time and learning enough
Python to make it happen. Despite my best intentions I'm only half way
through the O'Reilly Learning Python.

Regards,

Grant