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

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

Sounds great.  I'll take a look at your qchem branch and see if there are
areas that I think I can add to.  Would there be interest in my adding
parsers for some quantities directly from the binary save files that qchem
leaves around (with an if file exists condition of course)? The primary
advantage of this is getting everything in float precision, but it can also
capture output that the user did not request be printed to the .out file.

-Martin


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


On Mon, Aug 18, 2014 at 10:14 AM, Eric Berquist <er...@pi...> wrote:

> Hi Karol and Martin,
>
> My Q-Chem parser is currently working on many "difficult" files in
> addition to some tests that I've made. It hasn't been merged in yet since
> the Travis CI build fails for a silly reason, which I will get to by the
> end of the week. It has to do with there being no regression folder/data in
> the cclib_data repository; I'm going to find a trouble file somewhere and
> add that.
>
> If anyone would like to test out the parser and submit pull requests, my
> GitHub username is `berquist`, and I've created a `qchem` branch.
>
> Eric
>
> On Thursday, August 14, 2014, 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
>>
>> >
>> ------------------------------------------------------------------------------
>>
>> > _______________________________________________
>> > cclib-devel mailing list
>> > ccl...@li...
>> > https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>>
>> --
>> written by Karol M. Langner
>> Thu Aug 14 22:06:25 EDT 2014
>>
>>
>> ------------------------------------------------------------------------------
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>