PyCDT and Atomate

Atomate
1

Hi all,

at the moment I’m testing Atomate and PyCDT and I wondered if you guys plan to combine these two programs? Or if there already exists a workflow for the calculation of defect formation energies in atomate?

Thanks for the good work.

Hendrik

2

I would very much like to incorporate pycdt into atomate. I did start a branch on defects workflow a while back but havent had the time to finish it. It would be great if you could take a look at it and let me know how to fit pycdt into the atomate framework?
Thanks

3

Thanks,
I can have a look. But I have to warn you. I’m a beginner with python, pycdt and atomate. So I’m not sure if I can help you.
In
the pycdt paper there was a sentence which states, that the calculations can be ran manually, bash script or within a high-through framework [citing fireworks]. So I hoped maybe there already exists a working scheme in fireworks or atomate. But I guess I maybe have to write it myself. I hope I will get the time to do so. The framework and atomate are really fascinating and I would like to work with it.

4

Hello Guys,

This is PyCDT lead developer here. There can be many different types of workflows for defects modeling. However, my current projects don’t let me work on integrating these two full time. If anyone wants to work on it, feel free to do it.

Nils Zimmerman @ LBL and Danny Broberg @ UC Berkeley may also have an interest. I will ask them to contribute to this discussion.

···

On Friday, June 23, 2017 at 1:28:22 AM UTC-7, [email protected] wrote:

Thanks,
I can have a look. But I have to warn you. I’m a beginner with python, pycdt and atomate. So I’m not sure if I can help you.
In
the pycdt paper there was a sentence which states, that the calculations can be ran manually, bash script or within a high-through framework [citing fireworks]. So I hoped maybe there already exists a working scheme in fireworks or atomate. But I guess I maybe have to write it myself. I hope I will get the time to do so. The framework and atomate are really fascinating and I would like to work with it.