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

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

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

On Tue, Sep 30, 2014 at 12:06 PM, Johannes Wagner <joh...@h-...
> wrote:

> Hello together,
> don’t know if this mailing list is dead since the move to 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/ 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
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