Re: [cclib-devel] how I use cclib

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

On 06/06/07, Karol Langner <kar...@kn...> wrote:
> There is another thing I wanted to share/discuss. I have a little thing I use
> to store my output data in XML files, which is something that was brought up
> before. It's not compatible with cclib in its present form, since I have been
> using it with scripts I wrote before I knew about cclib. I would like to base
> it on cclib objects, though. When I do this, maybe it could be a starting
> point for adding a similiar functionality to cclib.

I see that resistance is futile. :-) Here are some ideas:
(1) pprint the attributes to a file. This can be evaluated in Python.
(2) JSON it to a file (http://www.json.org/). This can be read by
several languages (apart from Javascript), and is great for
webservices (e.g. we can put a webservice on SF). In fact, according
to http://effbot.org/zone/delicious-json.htm it can simply be
evaluated in Python.
(3) Don't use XML. Use something like Gaussian formatted checkpoint,
but with comments in the file that describe what the data in the file
is. E.g. the file format would be self-describing with units,
descriptions of the data, description of the data format.

> - Karol
>
> --
> written by Karol Langner
> Wed Jun  6 21:25:58 CEST 2007
>