Re: [cclib-devel] Molpro parser

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

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.

It can also provide some output in XML format, but I've never really  
played with it.

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.



Grant