[Debichem-devel] cclib

[Karol M. Langner]

Hi again after a break!

On Sun, Mar 27, 2011 at 12:54:45PM +0200, Michael Banck wrote:
> Hi,
> 
> On Wed, Mar 23, 2011 at 01:04:42AM +0100, Karol M. Langner wrote:
> > OK, I managed to get the packages built, but they are not tested. Here are
> > a few issues that I think need to be addressed first:
> > 1) I am actually creating 3 packages now, cclib, cclib-data and python-cclib. The first
> > contains just two scripts (that go in /usr/bin I suppose), the second contains > 5MB
> > of log files we use in unittests, and the last is the actual Python module. Is this
> > the right way to go, or should it be organized differently?
> 
> As Daniel said, having a separate -data package makes most sense if the
> main package is Arch: any.  5 MB aren't so much that they warrant a
> package on its own, either.
> 
> About python-cclib, if the package ships a python module which can be
> used by other projects (which I believe is the case for cclib), it
> should be its own package.

It does, and we have several downstream GUIs using cclib.

> > 2) I added the actuall unittests (a directory of .py scripts) to cclib-data, but
> > I suppose it should be copied to the module directory. I don't know how to do this.
>  
> Is there an easy way to run the unittests after package installation?

We do have a module cclib.test, which allows oen to run tests from the interpretor.

> We have been discussing having a possibility to make sure an installed
> package is behaving properly.  This is probably less relevant for a
> python module processing text files than for numerical simulation
> package, but still.
> 
> Is the unittest data used by the module?  Maybe a useful split-up would
> be to ship the scripts and unittest-data (and possibly a script to run
> the tests) in the cclib package, and the python module in python-cclib?

The unittest data is used by the test module. These are the log files for
standard quantum chem. calculations, obtained from different programs. Besides
this, we also maintain a separate set of regression tests. But these are
basically downloaded only by developers, and are now > 100MB.

I will use the division you propose.

Best,
Karol

-- 
written by Karol Langner
Sun Apr  3 21:23:04 CEST 2011