Re: [cclib-users] gbasis with Orca

[Felix P. <fel...@un...>]

Ok, sounds good. I will try to set it up. And then I'll send a 
pull-request via github, if that's the way to do it ...

By the way, another thing I am thinking about is that cclib would be 
able to parse files in Molden format. That would be a nice way to get: 
atmonos, atomcoords, gbasis, and mocoeffs in a standardized way.

Cheers,
Felix

On 03/03/2016 06:54 AM, Karol Langner wrote:
> Hi Felix,
>
> If you look at the table showing coverage of attributes 
> (http://cclib.github.io/data.html#details-of-current-implementation) 
> you'll see there's a T/D for gbasis/ORCA. That's automatically 
> generated from the code, and as you've observed there is no parsing 
> code for that yet :) apparently I put that note there to not forget.
>
> If you implement this, please do contribute it to cclib. I probably 
> won't get around to it anytime soon.
>
> Cheers,
> Karol
>
>
> On Wed, Mar 2, 2016 at 7:05 AM, Karol Langner <kar...@gm... 
> <mailto:kar...@gm...>> wrote:
>
>     Hi Felix,
>
>     It might be lingering in a branch or pull request. Let me check
>     and get back to you.
>
>     Karol
>
>     On Mar 2, 2016 6:57 AM, "Felix Plasser"
>     <fel...@un... <mailto:fel...@un...>>
>     wrote:
>
>         Hi, I am just testing cclib for a new project of ours.
>
>         What I was wondering is: Is it possible to get the gbasis
>         attribute from Orca? In the "parsed data notes" it says the it
>         should work if I include the line
>         Print[ P_Basis ] 2 in the output block
>
>         Indeed, that will print out the basis coefficients and
>         exponents (see the attached orca.out file), but the gbasis
>         attribute is not parsed. I checked the newest source from
>         github and it looks like the file orcaparser.py does not
>         contain the word gbasis anywhere. So I assume this is not parsed?
>
>         I guess it will not be too much trouble for me to add the
>         functionality. I just wanted to check if this is already there
>         before I would try to implement it myself.
>
>         Thank you,
>         Felix
>
>         -- 
>         Felix Plasser
>         Institute for Theoretical Chemistry
>         University of Vienna
>         Währingerstr. 17/404
>         1090 Wien
>         fel...@un... <mailto:fel...@un...>
>         http://homepage.univie.ac.at/felix.plasser/
>         Tel.: +43-1-4277-52757 <tel:%2B43-1-4277-52757>
>
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
fel...@un...
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757