Integration of Lobster 5.0/5.1 features

Open JaGeo opened this issue 2 years ago • 7 comments

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

Todos

[x] Fixed reading of COBICARs including multicenter bonds
[x] update lobsterout parser
[x] Add parser for BWDF.lobster
[x] update icohplist parser
[x] Parser for polarization file
[x] allow input writing for these properties as well (updated lobsterin acceptable keywords set)
[ ] Update standard_calculations_from_vasp_files options to be able to write lobsterin with new keywords eg : - that sets up Embedded Localized Molecular Orbitals calculations / Linear Combination of Fragment Orbitals
[ ] Add parser for IMOFELIST.lobster and MOFECAR.lobster files

[ ] Read files related to multicenter bonds
[ ] automatic plotting of MO diagrams #129 could be addressed after IMOFELIST.lobster parser is added to pymatgen
[x] Plotter for BWDF

[x] Update output files list (Addressed via https://github.com/materialsproject/custodian/pull/355)

[ ] Update output files list (Addressed via https://github.com/materialsproject/atomate2/pull/1044)

Oct 18 '23 12:10 JaGeo

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

Nov 21 '23 10:11 JaGeo

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

Mar 12 '24 13:03 JaGeo

Polarization file needs to be added.

Mar 12 '24 14:03 JaGeo

Mar 19 '24 10:03 JaGeo