Re: [cclib-devel] Q-Chem and ORCA parsers

[Martin Blood-F. <mbl...@ph...>]

Hi Karol,
I hadn't seen the github repository.  I did notice that the ORCA support
seemed to be more extensive than the sourceforge wiki indicated.  I'll make
a fork from github and look into the Q-Chem parser.  I can also provide
NWChem outputs if that would be of interest, but I have less experience
with NWChem so I have less ability to say that the outputs are 100%
prototypical.
Best,
-Martin


---------------------------------------------------
Martin Blood-Forsythe
Graduate Student in Physics
Harvard University
Aspuru-Guzik Lab


On Thu, Aug 14, 2014 at 10:27 PM, Karol M. Langner <kar...@gm...>
wrote:

> Hi Martin,
>
> Nice to hear from you. We actually upport ORCA in the newest release of
> cclib,
> which would be 1.2 -- have you looked at the repostiory at
> https://github.com/cclib/cclib ?
> Of course, there is still some work to do for ORCA.
>
> As far as Q-Chem is concerned, I am fairly certain someone else has
> recently
> expressed interest in contributing to that (on this ML), so you would not
> be alone.
> Contributing unit test output is already tremendous, since it gives a
> starting
> point to get the parser working.
>
> In any case, you are more than welcome to fork from our git repository and
> put in
> pull requests. In fact, we would be tremendously happy to merge new
> features.
>
> Developmentwise, cclib has been quiet during this summer.
>
> You might also want to look at the new docs: http://cclib.github.io/
>
> The sourceforge website and wiki is now obsolete, and will probably be
> soon offline.
>
> Best,
> Karol
>
> On Aug 12 2014, Martin Blood-Forsythe wrote:
> > Hi cclib developers,
> > I'm interested in contributing towards the efforts to get Q-Chem and ORCA
> > parsers supported in cclib.  I'd be happy to contribute unit test output
> > files for ORCA 2.9.1, 3.0.1, 3.0.2, and Q-Chem 4.1.2.  I have some
> > experience with writing python parsers for both the text-based and binary
> > output files from both ORCA and Q-Chem, so I'm happy to help in any way I
> > can.
> > Best wishes,
> > -Martin
> >
> > ---------------------------------------------------
> > Martin Blood-Forsythe
> > Graduate Student in Physics
> > Harvard University
>
> >
> ------------------------------------------------------------------------------
>
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>
>
> --
> written by Karol M. Langner
> Thu Aug 14 22:06:25 EDT 2014
>