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

[Adam T. <ate...@gm...>]

Hi Johannes,

This list is still alive, although it doesn't see much action!

As far as your question, optdone was supposed to be a bool for v1.2 and
then we switched it to a list in the git master branch. Because we didn't
want to break the API by changing from a bool to a list for a point release
(i.e. 1.2 -> 1.3), we opted for a bit of magic to smooth the transition.

You should be able to access the optdone list as follows:

from cclib.parser import ccopen
parser = ccopen("filename", optdone_as_list=True) // could also do
future=True instead of optdone_as_list
data = parser.parse()

Please let us know if that doesn't work.

Adam



On Tue, Sep 30, 2014 at 9:06 AM, 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
> PhD Student, MBM Group
> Heidelberg Institut for Theoretical Studies
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