On Wed, Dec 28, 2016 at 3:04 PM, Gary Kedziora <gkedzi...@gmail.com> wrote:
> Have you looked at pymatgen? It has a lot of useful features for crystal
> structures and some also for molecules as well.
>
> I have been looking at pymatgen, but hadn't thought about it in this
context. We should take another look at it, I think coupled with the
workflows it could be reused with minimal effort.
Thanks,
Marcus
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