Re: [cclib-devel] cclib test files

[Noel O'B. <bao...@gm...>]

On 12 February 2010 13:56, Xaver Wurzenberger <xav...@we...> wrote:
> Hello,
>
> I am interested about the current state and plans of the cclib test files
> (suite).
>
> As I understand it, the SVN "data" folder contains the current collection, and
> the contents of the "regressiontest.txt" lists the files for regression
> testing (which do not contain the ORCA files, e. g.). The SVN "data" files
> are all "public domain", right? Because I couldn't find a copyright/license
> notice.

Yes. All of our test files are public domain. If you run "./wget.sh"
in the data directory, and then run "python regression.py", it will
run through all of the files.

> I saw there were once plans to merge this with the openBabel or BlueObelisk
> data (comments on
> http://baoilleach.blogspot.com/2009/06/ill-fix-bugbut-only-if-you-give-me.html).
> Is this still planned?

The maintainers of those repositories have not followed this up, but
we are happy to work with them.

> And last but not least, I am able to get my hands on (public domain ;-) )
> testfiles of turbomole and Gaussian 09. Interested? What would I need to get
> you, exactly?

We have Gaussian 09 already actually. We even have some Turbomole (see
http://cclib.svn.sourceforge.net/viewvc/cclib/branches/turbomoleparser/data/Turbomole/).
I'm not sure why the Turbomole code never made it into trunk though -
it could be that we didn't have enough test files. The test files we
require are listed on
http://cclib.sourceforge.net/wiki/index.php/Tests under point 1 of
"Test Data".

> Regards,
> Xaver
>
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