Re: [cclib-devel] Molpro parser

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

Hello Grant,

On 13/02/07, Grant Hill <Hi...@ca...> wrote:
> Hello,
>
> Long time lurker, first time poster here.
>
> On 13 Feb 2007, at 12:49, Noel O'Boyle wrote:
> >
> > Are you familiar with Molpro? If so, perhaps you know the answers to
> > the following questions.  I read on the web something about the output
> > files of Molpro being described in a sort of mini-language in the
> > input file...do you know anything about this? Rumour has it that
> > Molpro can write data in XML format...this is the way of the future,
> > and would make it trivial to parse.
>
> Molpro does have a mini scripting-type language that you can use for
> the input. In addition to running loops over user-defined arrays you
> can store calculated information in variables for processing at the
> end of the job.

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).

> It can also provide some output in XML format, but I've never really
> played with it.
I know that PMR (Peter Murray-Rust) is pushing strongly for comp chem
packages to output data in XML, and I had the impression that Molpro
was somehow taking the lead (in the quan chem world at least) in this.
The Molpro website has little information.

> For reference, I'm interested in contributing to cclib but I'm only
> just picking up the basics of python. If it goes well you may hear
> more from me in the future.
We would welcome any contributions you can make. If you have any
questions about our code, how it works, and so on, feel free to ask.

>
>
> Grant
>