Re: [cclib-devel] GAMESS-US 2012

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

Sounds fine. We should never remove a test though, so I'd appreciate
if you could move the old test to regressions.py with some sort of
basic testing code (e.g. that it has the right number of etsecs).

Regarding parsing the version, I'm not too keen on parsing such
metadata. That's going down a particular path we haven't gone down
before. Maybe you can argue me around, but for sure we should not use
version information during the parsing.

- Noel

On 28 November 2012 00:16, Karol M. Langner <kar...@gm...> wrote:
> OK, I took another look at the GAMESS-US test files. It seems that
> the files in basicGAMESS-US are from various different versions.
> So, it seems more reasonable to just update the one output file
> that gives more consistent results for dvb_td_triplet (that is, etsecs
> sum up closer to 1), and possibly those that have changed substantially
> in the new version of GAMESS-US and require parser work.
>
> That leaves the question, then, what to do with the old output files,
> which are not from one set version. Rename with a version postfix and
> transfer to regressions?
>
> Another option would be to just add additional logfiles for the outputs
> that have changes, by adding _a or _b to the names like was done in the
> case of several other parser.
>
> Let me know what you think,
> Karol
>
> P.S. It also seems now a good idea to me to parse the version of a
> program for information purposes, and it should be quite easy.
>
> On Nov 28 2012, Karol M. Langner wrote:
>> Hi guys,
>>
>> I propose to update the GAMESS-US standard tests. The main motivation
>> for this is that the dvb_td_triplet test in the 2012 version actually
>> passes all the unit tests we have (the 2010 fails in one case). Also,
>> there are some formatting changes in the output files, so some
>> straightforward update to the parser is in order. I have all the output
>> files ready.
>>
>> Let me know what you think. And, what do we do with the current output
>> files in basicGAMESS-US? We should still make sure they are parsed
>> correctly. Shall I move them to, say, basicGAMESS-US-2005 as we
>> discussed some time ago, or rather to the regression suite?
>>
>> - Karol
>
> --
> written by Karol M. Langner
> Wed Nov 28 01:06:36 CET 2012
>
> ------------------------------------------------------------------------------
> Keep yourself connected to Go Parallel:
> INSIGHTS What's next for parallel hardware, programming and related areas?
> Interviews and blogs by thought leaders keep you ahead of the curve.
> http://goparallel.sourceforge.net
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel