> Have you looked at pymatgen? It has a lot of useful features for crystal
> structures and some also for molecules as well.
Great idea. The pieces aren't fully in place, but there will be a system for
workflow plugins to require dependencies.
Do you have any first use cases, e.g., "insert
On Wed, Dec 28, 2016 at 3:04 PM, Gary Kedziora 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