Re: [cclib-users] gbasis with Orca

[Eric B. <er...@pi...>]

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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