Re: [cclib-users] cclib 1.3 optdone boolean/list

[Johannes W. <joh...@h-...>]

Hello Adam and Karol,
glad to hear that the optdone list is planned to be future default. I used the ccopen argument and works as it should!
Maybe it’s useful to include the argument usage in the optdone ‘parsed data notes’ on the github page. 
Also the ‘parsed data’ still (or already) says optdone is a list whereas the ‘parsed data notes' says it’s boolean.

Thank you very much!

Johannes


--
Dipl. Phys. Johannes Wagner
PhD Student, MBM Group
Heidelberg Institut for Theoretical Studies 
HITS gGmbH
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email: joh...@h-...

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> On Sep 30, 2014, at 8:10 PM, Karol Langner <kar...@gm...> wrote:
> 
> I would just add that the option is available to ccget, too. See here for code:
> https://github.com/cclib/cclib/issues/122#issuecomment-57356881 <https://github.com/cclib/cclib/issues/122#issuecomment-57356881>
> 
> On Tue, Sep 30, 2014 at 12:06 PM, Johannes Wagner <joh...@h-... <mailto:joh...@h-...>> wrote:
> Hello together,
> don’t know if this mailing list is dead since the move to github.io <http://github.io/>… 
> 
> I wanted to update from 1.2 to 1.3, but found the issue with the new optdone set as boolean. Is there a way to maintain the old optdone list? On http://cclib.github.io/ <http://cclib.github.io/> I couldn’t find any hint. I also wonder why it’s changed in the first place...
> 
> I would like to write out the optimized energy and the coordinates as xyz file. The old optdone list this made this quite easy to handle with atomcoords[optdone] and scfenergies[optdone]. The boolean version of course can be made to work the same way, but I have to use if conditions and then take the last scfenergies and atomcoords and also modify all my scripts using cclib.
> 
> Thanks for any answer!
> 
> cheers, Johannes
> 
> --
> Dipl. Phys. Johannes Wagner
> PhD Student, MBM Group
> Heidelberg Institut for Theoretical Studies 
> HITS gGmbH
> Schloß-Wolfsbrunnenweg 35
> 69118 Heidelberg
> Germany
> 
> phone: +49-6221-533254 <tel:%2B49-6221-533254>
> fax: +49 6221 533298 <tel:%2B49%206221%20533298>
> email: joh...@h-... <mailto:joh...@h-...>
> 
> http://www.h-its.org <http://www.h-its.org/>
> _________________________________________________
> 
> Amtsgericht Mannheim / HRB 337446
> Managing Directors:
> Dr. h.c. Klaus Tschira
> Prof. Dr.-Ing. Andreas Reuter
> 
> 
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