Re: [cclib-devel] Molpro parser

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

On 13 Feb 2007, at 13:24, Noel O'Boyle wrote:

>>
>> 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).

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.


>> 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.

The website isn't always the most useful place for information on  
Molpro ;-) I have easy access to the package so I'll try to have a  
play with the xml options. I currently don't even know if it outputs  
CML or conforms to some other custom DTD.


Grant