[cclib-devel] Getting the ball rolling

[Noel O'B. <no...@ca...>]

cclib is now self-parsing!

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.

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.

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?

Regards,
 Noel