Re: [cclib-devel] Jaguar parser errors

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

OK, I didn't notice the following in testSP.py:

class Jaguar42SPTest(GenericSPTest):
    def setUp(self):
        self.data = data[4]

    def testdimmocoeffs(self):
        """Are the dimensions of mocoeffs equal to 1 x nmo x nbasis? PASS"""
        self.assertEquals(1, 1)

So checking mocoeffs for Jaguar 4.2 is basically bypassed.

This leads me to the conclusion that there is a bit of a mess between the 
various Jaguar test files. All the Jaguar 6.0 tests work fine, and 4.2 and 
6.5 have missing keywords:
for aooverlaps: ip18 = 2
for mocoeffs: ip102=8 (although I'm not entirely sure we want 8 here)

Karol

On Wednesday 21 of February 2007 09:13, Karol Langner wrote:
> Hi,
>
>  Noel... you beat me to the geotargets fix :)
>
>  I noticed that some of the errors that come up when testing Jaguar (4.2 &
> 6.5) arise from the test jobs input file being incomplete.
>
>  Specifically, the jaguar parser does not create the aooverlap attribute,
> becuase there is no such data in the output file, this being because the
> input file dvb_un_sp.in does not have the keyword "ip18 = 2" in the gen
> section (as does dvb_sp.in). So this can be fixed by uploading the proper
> test jobs.
>
>  It also does not create the mocoeffs attribute, even though the testSP for
> this passes:
>
> Python 2.5 (r25:51908, Dec 28 2006, 19:26:00)
> [GCC 3.3.5 (Debian 1:3.3.5-13)] on linux2
> Type "help", "copyright", "credits" or "license" for more information.
>
> >>> import cclib
> >>> a = cclib.parser.ccopen("dvb_sp.out")
> >>> a.parse()
>
> [Jaguar dvb_sp.out INFO] Creating attribute: nbasis
> [Jaguar dvb_sp.out INFO] Creating attributes: atomcoords, atomnos, natom
> [Jaguar dvb_sp.out INFO] Creating attribute aooverlaps
> [Jaguar dvb_sp.out INFO] Creating attribute: scfvalues,scftargets
> [Jaguar dvb_sp.out INFO] Creating attribute scfenergies
> [Jaguar dvb_sp.out INFO] Creating attributes: moenergies, mosyms
> [Jaguar dvb_sp.out INFO] Creating attribute coreelectrons[]
>
> (the same happens for dvb_un_sp.out, except that aooverlaps is not created.
>
> Hope this helps solve something,
> Karol

-- 
written by Karol Langner
Wed Feb 21 09:29:51 CET 2007