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

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

Hi Martin,

So I checked and the Q-Chem changes came from Eric Berquist. And it seems that
I have some things to do in that area, with a pending pull request for the
initial Q-Chem parser. So... I will try to get that in order ASAP!

- Karol

On Aug 14 2014, Martin Blood-Forsythe wrote:
> 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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> > > ccl...@li...
> > > https://lists.sourceforge.net/lists/listinfo/cclib-devel
> >
> >
> > --
> > written by Karol M. Langner
> > Thu Aug 14 22:06:25 EDT 2014
> >

-- 
written by Karol M. Langner
Fri Aug 15 08:29:16 EDT 2014