[cclib-users] cclib 1.3 optdone boolean/list

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

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/ <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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