Re: [cclib-devel] Modifications to cclib 1.0

[Karol M. L. <kar...@gm...>]

Hi,

On Tuesday 18 January 2011 04:20:45 Adam Tenderholt wrote:
> 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.

I also get errors with the first two. However, ORCA2.8/co.out should parse 
correctly with my latest commit. Are you sure you've updated your local copy?

> 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

This is the same I get using trunk, besides the Turbomole line of course.

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

I would love to work on the turbomole parser, however for the near future you 
are on your own :)

As far as ORCA is concerned, four fails and the error are connected to 
vibration attributes, which are very low on my "priority list". The fifth 
fail happens for scftargets when parsing the geometry optimization test, 
which I think will be easy to fix.

The fail for GAMESS-US is connected to etsecs not summing up to 1. I don't 
know what to do with that, however, at the moment.

Best,
Karol

-- 
written by Karol M. Langner
Tue Jan 18 11:22:27 CET 2011