Re: [cclib-devel] Getting the ball rolling

[Adam T. <a-t...@st...>]

> cclib is now self-parsing!

Excellent. Did you upload utils.py, or is that not required?

> OK, not quite, but it does parse your test file now. The necessary magic
> is:
> $ python setup.py install (as root, although there are alternatives)
>
> >>> from cclib.parser import G03
> >>> p = G03("Mo4OSibdt2-sp.log")
> >>> p.parse()
>
> Things to do:
> (1) Change variable names
> (2) Change variable types
> (3) Move logging code into Logfile superclass
> (4) Code for progress bars/indicators
> (5) Write parsers for other programs.
>
> I will do 1-->3 for the Gaussian parser. I will put the names we agreed
> on into the docstring for the Logfile class, and we can take that as our
> guide.

I will work on 4, and learn how to parse ADF and Jaguar files (some of 5). 
Also, is it possible to make it so each parser has its own file? I feel like 
that would make the code more maintanable, but I don't know how easily it can 
be done to keep syntax like we have.

> Let's start sharing test files, and putting a few onto sourceforge too.
> It might be good to run the same few calculations on the same molecule
> using lots of different software. It would be good to submit these test
> files to the OpenBabel repository too. I'm reasonably familiar with the
> Python unit test framework, and so will cobble together some tests once
> we have a few files.

Is there an upper limit for filesize for test files? I think most of my single 
point Gaussian files are 50-100 MB, but I could probably find a few smaller 
ones if necessary. 

> For our first release, 0.1, 0.5 or whatever, let's aim towards getting
> functional parsers.
>
> Oh yeah, BTW, I think I've set up the SVN to send the commit comments to
> the cclib-svn mailing list. You might want to subscribe to this to keep
> uptodate. I'm not yet sure if I've set it up properly though.
>
> What do you think?

I think this is a good start. I'll play with it when I get the chance. :o)

Adam