Re: [Avogadro-devel] Workflow Scripts (for Avo2)

2016-12-28 Thread Geoffrey Hutchison
> 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

Re: [Avogadro-devel] Workflow Scripts (for Avo2)

2016-12-28 Thread Marcus D. Hanwell
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