J. George

icon indicating a website link jageo.github.io

icon company Federal Institute for Materials Research and Testing icon location Berlin, Germany icon location ❤️ Materials Informatics. Junior Group Leader @BAMresearch and Professor at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen

Results 333 comments of J. George

Improve failed perturbations handling in elastic workflow

Even though, I have build a force-field based elastic maker, I haven't tested it yet in so much detail but I think we should make it as safe as possible...

Update LobsterTaskDoc

@munrojm it might also already help if you let us know which material you tested so that we can run tests ourselves. Thanks!

Update LobsterTaskDoc

@naik-aakash there are some conflicts here

[WIP] Input set tutorial

If you fix the torch data version similar to #940 , it should work

Dealing with large structures in the phonon workflow for forcefields

Maybe also a more general question but more related to jobflow: can we implement functionality to automatically connect to jobs to one after definition?

Dealing with large structures in the phonon workflow for forcefields

@gpetretto independent of this particular use case, implementing a job with phono3py would require similar considerations. Phono3py can definitely deal with such a large number of structures.

Projections in VASP

Probably and where one switches off symmetry.

Dealing with large structures in the phonon workflow for forcefields

@gpetretto I have seen posters where people did several ten thousand structures with DFT. I haven't tried it myself. It might still require a large amount of memory, though. And,...

Projections in VASP

Did they maybe simply switch off the symmetry as a fix 😬

Design of a universal base DFT task document

I would also like to emphasize that the atomate2 use cases go much beyond MP data creation, even though this is indeed a very important use case. Thus, I would...