Re: [cclib-devel] Ready for cclib 0.6?

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

> I'm ready to make a new release of cclib, version 0.6, let's say.  
> This weekend would be a good time for me to do it, so if anyone has  
> any comments, now's the time.
>
> This will be the changelog:
>
> Changes since cclib-0.5 :
>
> Features
>     * New parser: GAMESS-UK parser
>     * API addition: the .clean() method
>       The .clean() method of a parser clears all of the parsed
>       attributes. This is useful if you need to reparse during
>       the course of a calculation.
>     * Function rename: guesstype() has been renamed to ccopen()
>
> Bugfixes
>     * ccget: Passing multiple filenames now works on Windows too
>     * ADF parser: The following bugs have been fixed
>       Problem with parsing SFOs in certain log files
>       Handling of molecules with orbitals of E symmetry
>       Couldn't find the HOMO in log files from new versions of ADF
>     * Gaussian parser: The following bugs have been fixed
>       SCF values was not extracting the dEnergy value

Sounds like some serious improvements! :o)

> Also I need to add something about the new Qt Progress, if this is  
> ready to be included in the distribution (Adam?).

There are now two qt-based progress classes: QtProgress and  
Qt4Progress. They are mutually exclusive since both qt and PyQt4  
can't be loaded at the same time. I haven't extensively tested them,  
but they work fine for me.

To use them:

-----
from cclib.progress import QtProgress
progress=QtProgress("caption",parent_object)

parser=ccopen(filename, progress, logging.ERROR)
parser.parse()
-----

or

----
from cclib.progress import Qt4Progress
progress=Qt4Progress("caption",parent_object)

parser=ccopen(filename, progress, logging.ERROR)
parser.parse()
-----

Let me know if you need any more info...

Adam