Integration of Lobster 5.0/5.1 features

[JaGeo]

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

Pymatgen

• [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

LobsterPy

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

Custodian

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

Atomate2

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

[JaGeo]

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

[JaGeo]

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

[JaGeo]

Polarization file needs to be added.

[naik-aakash]

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

This issue has been addressed to work with recent lobsterout

[JaGeo]

Maybe make a list at the top here and mark the done todos. I tend to be a bit messy while sorting my thoughts.

[naik-aakash]

Maybe make a list at the top here and mark the done todos. I tend to be a bit messy while sorting my thoughts.

Just added it now. Let me know if I missed out anything.

[JaGeo]

Thanks, @naik-aakash