Re: [cclib-devel] Forces from gaussian job (added feature)

[Hugh Chaffey-M. <hug...@ch...>]

Dear Noel and Karol

> > In a related project I'm currently working on, I have already written
> > code to convert from forces in cartesians to forces in z-matrix, and it
> > numerically differentiates the function Z(C) that returns z-matrix
> > coordinates, Z, in terms of the cartesians, C, and implements the
> > function Z using the python interface to openbabel.
>
> We'd like this sort of code.
>

> > Well if I were to write some code to parse them, would you want to add it
> > to cclib?
>
> Absolutely. The only requirement is that the parser implements enough
> functionality to pass the test framework.

Ok, as I make progress on the project, I'll let you know as various pieces of 
code become ready.

Regards
Hugh