[cclib-devel] Update

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

Hello again Adam,

I still need to look at the ADF SCF criteria...but I will.

I'm going to take a lesson in Jaguar either tomorrow or early next week,
as I need to tweak the settings on the test files. E.g. the geometry
optimisation converged immediately (given the G03 output coordinates),
so I don't have any information on the output of a geoopt. Also, I found
that virtual orbitals aren't printed unless a particular keyword is
given. And I need to figure out how to print the overlap matrix. So,
lots to be done there - but the test files need to be created first.

We also need to start adding unittests for some of the other
calculations, e.g. the unrestricted calculation.

I'm thinking of making a TODO page on the wiki, which will focus us a
bit more on what we need to do before we make a release. How do you feel
things are going? Obviously, it's taking longer that we hoped at first,
but I think we don't really have any technical difficulties left - it's
just a question of ironing out bugs and the unittests should do a
reasonable job at that. 

In fact, I'm also thinking about making a preliminary release as soon as
possible - to get all the release stuff working (e.g. uploading to PyPi
and Sourceforge). Also, we can start incorporating cclib into our own
projects.

I'm very annoyed with Google as it still does not pick up the wiki. This
seems to be a permanent problem although I've tried to do some magic
with Google Sitemaps and a php file (off the web) that generates a
sitemap for MediaWiki. I think I will contact Geoff at OpenBabel as they
also use a wiki but they don't have this problem.

Regards,
 Noel