Re: [cclib-users] gbasis with Orca

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

Hi Eric,

That's great. I will have more time for cclib now than in the past year,
but it can still be sketchy at times.

Karol

On Thu, Mar 3, 2016 at 12:35 PM, Eric Berquist <er...@pi...> wrote:

> Hi Felix and Karol,
>
> If a pull request is made, I guarantee I'll take a look at it, since I'm
> trying to be more active in the project.
>
> We don't have a Molden parser yet, though I started a Molden writer for
> cclib, and have something standalone that attempts to clean up the Molden
> output produced by a few different programs, since Molden itself seemed
> pretty picky about the section ordering:
> https://github.com/berquist/scripts/blob/master/fix_molden.py
>
> Eric
>
> On Thu, Mar 3, 2016 at 3:25 PM, Karol Langner <kar...@gm...>
> wrote:
>
>> 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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>>
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