SpeciesSummary

pydantic model atomate2.aims.schemas.task.SpeciesSummary

A summary of species defaults.

Parameters:

species_defaults (Dict[str, .Species]) – Dictionary mapping atomic kind labels to their info

field species_defaults: dict[str, Species] = None

Dictionary mapping atomic kind labels to their info

classmethod from_species_info(species_info)

Initialize from the atomic_kind_info dictionary.

Parameters:

species_info (Dict[str, Dict[str, Any]]) – The information for the basis set for the calculation

Return type:

The SpeciesSummary