Re: [cclib-users] gbasis with Orca

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

Yes, pull requests are definitely the way to go. Turnaround time varies
with how busy people are.

Parsing molden files is possible, just requires some work. However, I'm not
sure what kind of coverage of cclib attribute one could get from those
files. Are they text format or binary?

On Thu, Mar 3, 2016 at 3:01 AM, Felix Plasser <fel...@un...>
wrote:

> 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...>
> 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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>
> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> Währingerstr. 17/404
> 1090 Wie...@un...http://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52757
>
>
>
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