[cclib-devel] Final release of 0.5

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

Hello Adam,

What do you think about getting a final release of 0.5 out there? I'm on
holidays the first week of July, so we should either do it later this
week, first thing next week, or after I come back.

This release will be announced on the CCL, GAMESS users, and ADF users
lists, so we should be prepared for a large number of hits if nothing
else. I haven't received any feedback for any downloaders of the
software, and there have been a few if you look at the SF and cheeseshop
download pages.

The ChangeLog is basically some bug fixes to the parsers to deal with
AOMIXes examples. Internally, we're going to have changed license to the
LGPL, and the code will have some nice spacing. I need to add some more
stuff about necessary keywords to the wiki. Also, instead of a .zip
files for Windows, I will create a binary source distribution for
Windows (this is the usual way of distributing Python modules for
windows - allows uninstallation using Add/Remove Programs too).

Here's some things that are on my mind to do, not for 0.5final though:
1. Replace the docstring at the start of every .py file with something
useful for people looking for information. Currently it's some GPL
stuff, which isn't very informative. The idea is that people who type:
"help(cclib.parser)" or whatever, find out something useful, not
licensing information. We can create documentation for users from this,
using pydoc -w, which creates a html pages with info, or we could cut
and paste into the wiki.
2. Could we push the code for progress updating into a function of the
progress object? Going through the Gaussian parser for example, the same
code is duplicated in a number of places. In the interest of
maintainability, I think it'd be good to just call a method of a the
Progress object to update this info.
3. I've run out of good ideas, so here's a possibly bad one. Create
parsers for 3D surface information. This is actually pretty easy, and
would allow pymol for example to read in cube files/TAPE41 files (or
whatever) from different programs. It'd also be easy to create bridges
to other open source molecular visualisation software (e.g. MayaVi takes
Numeric arrays).

Oh yes, cclib has been accepted into the Free Software session at
CompLife06 http://www.inf.uni-konstanz.de/complife06/freesoft.html which
will be in Cambridge at the end of Sept. I'm not sure how interested the
attendees will be in the software, but there might be a few. There's
only 5 minutes to present the software, but 90 minutes of face-to-face
discussions afterwards along with all of the other software presenters.

Regards,
 Noel