Re: [cclib-devel] Some progress

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

On Tue, 2006-06-06 at 16:30 -0700, Adam Tenderholt wrote:
> I've uploaded and worked on parsing the NOSYM and EPRINT ADF files.
Fantastic.
>  I  
> fixed a pretty major bug in the mocoeffs where the MOs and AOs (ie.  
> rows and columns) were switched. Hopefully this means the ADF parser  
> is more or less ready to go.
Is the information in the wiki correct and up to date regarding the
mocoeffs? The first index should refer to the MO, and the second to the
AO, right? Have you verified that the other parsers are doing this also?

> How's the progress on the other parsers for the 0.5 release coming?
I'm happy to release now. I think the parsers are of sufficient quality
that they are generally useful, and it would be good to get some
feedback on what people would like. We are going to continue to find
bugs, but I don't think this should stop us releasing.

>  I  
> also saw some scripts and bridges to other python libraries.
See my mail of May25 for more info. I think it's a good idea to support
other libraries since interoperability is kind of a theme with cclib,
and it encourages reuse of algorithms. The script is just a simple
script that will allow users to develop their own. It also is useful to
prove to users that the thing works in the first place.

After running "python setup.py install" as root, you can just type:
     ccget --list myfile.out
and it will list the extracted information from myfile.out. In Linux,
python installs scripts to /usr/bin (on my system) and chmods them to
executable as well as changing the first line (#!) to point to the
correct location of the python executable. It doesn't work so nicely in
Windows, but we can worry about that another day.

> Also, we may want to consider testing cclib on the AOMix example  
> files available at http://www.sg-chem.net. I know the ADF example  
> breaks it, but it should be a relatively easy fix.
ADF, again! Well, I think we gotta deal with this before releasing.
Probably right on the testing front though. Remember to upload any
examples files that break our parser (assuming there are in the public
domain??) with an SVN comment to say what it breaks. I'll check out the
other examples.

Regards,
  Noel