J. George
J. George
i will close this as the new emmet version has been released. If it shows up again, let us know
@tpurcell90 can you check again? Something does not seem to work!
Thinking about it further: having an option to store all ionic steps - even for long optmizations - could also be interesting as potential training data for pre-training purposes of...
Thanks! Can we add that we might need to adapt the current optimization in the force fields, as we don't change the cell shape currently and that we need symmetry...
@tpurcell90 Surely. It will take some time though. The current Implementation is the result of a first tiny hackathon that we had to introduce jobflow concepts more widely in the...
Thank you both, @joabustamante and @naik-aakash ! I left one inital comment. Might need to be checked in the schema itself.
@naik-aakash @joabustamante Great work already! :)
I will now try to implement the VASP support.
@tpurcell90 I started working on the vasp integration. I have already done some small modifications. Maybe, let me push that first. We need different names for the jobs before we...
@utf should be ready for review. I have now also added tests for the VASP parts.