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

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

On 18/03/2008, Grant Hill <Hi...@ca...> wrote:
> 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.
It is. My requirements are quite different from the usual user, e.g.
typical jobs should run in less than 5 minutes. As I said, I have
still to look into this. I hope they will look kindly on a project
which attempts to serve the broader community.

>  > 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.

As you are possibly aware (?), Peter Knowles of Molpro was at the
meeting in Runcorn and spoke about the XML developments, which I was
very much in favour of. We do currently have some support for Molpro.
For sure the scripting capabilities mean that the general problem is
intractable, but if we can extract the relevant data from the most
common types of jobs, we will be happy. We welcome any help we can
get, so feel free to start asking naive questions at the first
opportunity.

Also, as I said, along with OpenBabel, Avogadro, GAMESS-UK and others,
we are going to start pushing for QM codes to release a specification
of their machine-readable formats (which I assume that Molpro also
has). This should be a more tractable problem.

Noel

>  Regards,
>
>  Grant
>
>
>
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