Re: [cclib-devel] Modifications to cclib 1.0

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

The two failures are long term historic failures - they basically map
out the limit of what cclib can be expected to do. What I really
should do is keep a historic record of SVN revisions versus the
regressions. I'll put that on my list of things to do!

- Noel

On 18 January 2011 10:22, Karol M. Langner <kar...@gm...> wrote:
> 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
>
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