Re: [cclib-devel] cclib test files

[Xaver W. <xav...@we...>]

Hi,

> Yes. All of our test files are public domain.

You might want to make that clear by putting a copyright/license txt file 
there. Otherwise noone knows they can copy and use these files.

> The test files we require are listed on
> http://cclib.sourceforge.net/wiki/index.php/Tests under point 1 of
> "Test Data".

I can do this if you whish. 

Let me get this straight:
You want the following b3lyp/sto-3g calculations of 1,4-divinylbenzene with 
C2h symmetry:
1) A geometry optimisation,
2) a single point calculation (restricted)
3) another sp (unrestricted),
4) a frequency calculation
5) a TD-DFT calculation
What does "and any variants of these which break the parser such as 
symmetry/nosymmetry" mean, exactly?
I guess te points 1), 4) and 5) are restricted calc's?
I have never done TD-DFT but will give it a shot if that's not too 
complicated...

Xaver


Am Friday 12 February 2010 15:34:10 schrieben Sie:
> 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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