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

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

On 20 Mar 2008, at 16:17, Noel O'Boyle wrote:
> 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.

I knew Peter was at the meeting, I'm glad you managed to get a word in  
with him as he obviously knows a lot more about the xml than I do.  
I'll certainly _try_ to see if I can help with parsing some of it soon.

> 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.

Molpro can dump several different machine readable files, although one  
is probably much more interesting than the others. I don't personally  
know the format for them but there are other devs down the corridor  
who can probably tell me. I'll have a chat with them when I get back  
from vacation in a weeks time.


Grant