Re: [cclib-devel] A beta release

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

> I think that is a great idea. Let me know if you find anything on  
> wiki I should add or update.
I've been getting the announcement email ready and the installation
instructions - you might take a look:
http://cclib.sourceforge.net/wiki/index.php/Announce
http://cclib.sourceforge.net/wiki/index.php/Install
(these are mirrored by ANNOUNCE and INSTALL in the distribution)

Also, we need to add to each of the specifications pages, what keywords
are required for particular packages in order that the log file contains
the right info. E.g. for Gaussian to contain scfvalues, you need to use
#p or something, and this should be on the scfvalue page. This info is
missing across the board, so we should both do a bit on that.

BTW, Do you want to put a hyperlink behind your name on the main cclib
page? Also, do you think our names should be included in the cclib
announcement email?

> Also, have you incorporated it into GaussSum yet? I've begun porting  
> PyMOlyze to Qt4 which is taking a bit longer than I anticipated, and  
> then I'll make it use cclib.
I'm aiming for GaussSum/cclib usability by the next version of cclib,
which I'd hope would be within a month of cclib 0.5 final. I'm taking
the opportunity to do some much needed surgery on the GaussSum code, but
there are entrails all over the place at the moment. :-)

>  Which reminds me: I need to figure out a  
> way to check whether Qt4 or another qt is loaded because the current  
> QtProgress class in cclib.progress gives me errors when I try to use  
> Qt4. Alternatively, we remove it and post the code to the wiki, or I  
> port it to Qt4. What do you think?
You could interrogate the Qt version, and do different things depending
on the result, e.g.:

>>> import qt
>>> qt.qVersion()
'3.3.4'
>>> qt.qVersion().split(".")
['3', '3', '4']

qVersion mightn't be the right one, there are also the following:
>>> [x for x in qt.__dict__.keys() if x.lower().find("version")>=0]
['PYQT_VERSION_STR', 'QT_VERSION', 'qVersion', 'QT_VERSION_STR',
'PYQT_VERSION']

I'm ready to put out a beta release tomorrow, so let me know if there's
anything that you think could be a show stopper. Yippee, almost there!

Noel