Re: [cclib-users] gbasis with Orca

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

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...>
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...>
> 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...
>> http://homepage.univie.ac.at/felix.plasser/
>> Tel.: +43-1-4277-52757
>>
>>
>>
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