Re: [cclib-devel] Modifications to cclib 1.0

[Adam T. <ate...@gm...>]

Karol (and others),

Thanks for the heads-up. I've just merged changes from trunk back into the turbomole parser branch.

Also, I'm getting regression errors for Gaussian98/test_Cu2.log.gz and GAMESS-US/zolm_dft3a.log.zip and a ccopen failure for ORCA2.8/co.out. This appears to be the case for my trunk install too. The testall.py script (Turbomole branch) gives the following:

********* SUMMARY PER PACKAGE ****************
               Total	Passed	Failed	Errors	Skipped
ADF2007.01       53	 51	  0	  0	  2
GAMESS-UK        58	 58	  0	  0	  0
GAMESS-US        76	 73	  1	  0	  2
Gaussian03       95	 92	  0	  0	  3
Jaguar7.0        55	 48	  0	  0	  7
Molpro2006       63	 59	  0	  0	  4
ORCA2.6          54	 46	  5	  1	  2
PCGAMESS         75	 74	  0	  0	  1
Turbomole        37	 18	  0	 19	  0


--

Lots of errors with Turbomole. Clearly I have work to do. ;-) Any idea about the Orca and GAMESS-US problems? 

Adam


> This is something I never did last year after this discussion, so I've 
> finished it now. I merged your vibmasses parser for ADF into trunk, renaming 
> the attribute to atommasses.
> 
> For the Gaussian parser, I think my solution is more general than the one I 
> saw in the Turbomole parser (relies on thermochemistry being printed), and 
> the values contain more digits. Maybe you would like to merge it into there.
> 
> - Karol
> 
> -- 
> written by Karol M. Langner
> Mon Jan 10 15:42:20 CET 2011