[cclib-devel] Jaguar parser errors

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

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 08:53:35 CET 2007