Re: [cclib-devel] Molpro parser

[Karol L. <kar...@kn...>]

Hi Grant!

 I can encourage you by saying that I starting helping out with cclib very 
recently. In my case, since that time I have also been using cclib steadily 
more often in my research work.

As to Molpro, I haven't used it too much, but I do have access and sometimes 
run multireference jobs, since they go pretty fast. I haven't even heard 
anything about the XML output, but that would be sooo nice if all programs 
printed xml output :). On a side note, maybe saving xml files of parsed data 
would be a nice feature for cclib in the future?

> > I wonder does this mean that it's not possible for us to parse these
> > output files. Rather we would need to parse the 'checkpoint file' or
> > an XML file or something else (which I think is what Mehdi suggested
> > but I wasn't really familiar with these problems at that stage).
>
> I would imagine it will certainly make things more difficult, I'm
> guessing it should be somewhat similar to parsing a Gaussian output
> that contains several calculations linked together. But, that is a
> guess.
I don't think that means it's not possible to parse these output files, given 
the parsing function is properly contructed. After all, certain blocks in the 
output still have a constant structure, and that's what the parsers use.

Cheers,
Karol

-- 
written by Karol Langner
Wed Feb 14 10:46:09 CET 2007