Re: [cclib-devel] cleanup of tests

[Karol L. <kar...@kn...>]

On Tuesday 04 September 2007 11:34, Noel O'Boyle wrote:
> On the other hand, I have no problem with adding more tests, so if you
> want to copy tests from testGeoOpt to testSP, that sounds good to me.

A follow up on this... the only test methods that SP and GeoOpt don't have in 
common is the two for overlaps (testaooverlaps and testdimaooverlaps).

You could consider taking testdimmocoeffs out of GeoOpt.py, since a number of 
the GeoOpt test files currently don't have mocoeffs (Jaguar, Gaussian) or 
only the first few virtuals (Jaguar, GAMESS-UK). On the other hand, often 
atombasis comes along with mocoeffs output.

Also, a few tests still fail for ADF -  I fixed some but some new ones fail 
after I copied them from testGeoOpt. Most notably, testscfenergies fails for 
testSP, which should NOT be happening!!!

-- 
written by Karol Langner
Wed Sep  5 23:04:48 EDT 2007