Re: [cclib-devel] Jaguar parser errors

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

Some of this mess is probably due to me having access to particular
versions of Jaguar when we started writing the parsers, and then since
Sept, only Adam has had access, and that was a different version
again. I've just checked: specifically, the Jag 4.2 and 6.5 files were
uploaded by me. The Jag 6.0 files were uploaded by Adam (and note that
some of these are not STO-3G).

Any missing log files can only be created for the version that Adam
has access to, so we will need to add PASSes for everything else that
we are unable to test. AFAIK, the only differences between any of
these output files is in the vibrational frequency section, where Jag
4.2 is different.

Regards,
    Noel

On 21/02/07, Karol Langner <kar...@kn...> wrote:
> 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
>
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