Re: [cclib-devel] cclib test files

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

On 12 February 2010 15:00, Xaver Wurzenberger <xav...@we...> wrote:
> 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.

Good idea - I'll do that.

>> 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

Yes - these are the files we want...but only if they are not already
present (check SVN on the turbomole branch).

> What does "and any variants of these which break the parser such as
> symmetry/nosymmetry" mean, exactly?

You can turn off symmetry perception in Gaussian, for example. If this
breaks the parser, then it'd be useful to include an example test file
for this case.

> I guess te points 1), 4) and 5) are restricted calc's?

Yes.

> 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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>
>