>> BTW, as part of the 2.0 effort, I'm adding support for Python scripts
>> ("workflows") that will get the active selection. In principal, you could
>> also improve the Gaussian input generator to read out the selection. If
>> you're interested, I can share some branches with you.
>
> This is
Hi Geoff,
Have you looked at pymatgen? It has a lot of useful features for crystal
structures and some also for molecules as well.
Gary
On Wed, Dec 28, 2016 at 11:26 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> Hi,
>
> I'm pretty excited that we have an initial draft of (python
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 take another look at it,
> 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 str
