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

XRD as a function of q

We will propose one via pull request once it is ready. Thanks!

Atomate in offline mode

Hi Matt, yes, they would be in atomate. Thank you for pointing out atomate2.

Structure graphs

Thanks. Will check it out. And, yes, pymatgen could be changed.

Structure graphs

Thanks @naik-aakash . I think it looks qvery good. Could you maybe make the suggested changes? I think, I can then merge it.

Visualization App

Thank you so much @schroedingercode ! @naik-aakash and I will start from here and will try to include you contribution into LobsterPy

Integration of Lobster 5.0/5.1 features

First step: we will test if all current functionalities still work. More is planned at the beginning of next year.

Integration of Lobster 5.0/5.1 features

"lobsterout" looks differently. We might need to check that everything works still.

Integration of Lobster 5.0/5.1 features

Polarization file needs to be added.

Integration of Lobster 5.0/5.1 features

- [x] Fixed reading of COBICARs including multicenter bonds - [ ] Make it possible to read polarization files - [ ] Read files related to multicenter bonds - [...

Bond Valence equation error

The bond valence values are coupled to statistics related to the oxidation states. Even if the value might not be correct, we would need to keep it consistent with the...