JaGeo/LobsterPy

Integration of Lobster 5.0/5.1 features

Opened this issue · 4 comments

JaGeo commented

We need to update pymatgen, LobsterPy and atomate2 at some point in the future to allow for all new functionalities in Lobster 5.0.

JaGeo commented

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

JaGeo commented

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

  • 👍1
JaGeo commented

Polarization file needs to be added.

  • 👍1
JaGeo commented
  • Fixed reading of COBICARs including multicenter bonds
  • Make it possible to read polarization files
  • Read files related to multicenter bonds
  • allow input writing for these properties as well