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

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

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