StrongestBonds

class atomate2.lobster.schemas.StrongestBonds(*, which_bonds=None, strongest_bonds_icoop=None, strongest_bonds_icohp=None, strongest_bonds_icobi=None)

Bases: BaseModel

Strongest bonds extracted from ICOHPLIST/ICOOPLIST/ICOBILIST from LOBSTER.

LobsterPy is used for the extraction.

Parameters:

• which_bonds (str | None)

• strongest_bonds_icoop (dict | None)

• strongest_bonds_icohp (dict | None)

• strongest_bonds_icobi (dict | None)

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].