CondensedBondingAnalysis#

pydantic model atomate2.lobster.schemas.CondensedBondingAnalysis[source]#

Definition of condensed bonding analysis data from LobsterPy ICOHP.

field formula: str = None#: Pretty formula of the structure

field max_considered_bond_length: Any = None#: Maximum bond length considered in bonding analysis

field limit_icohp: list = None#: ICOHP range considered in co-ordination environment analysis

field number_of_considered_ions: int = None#: number of ions detected based on Mulliken/L�wdin Charges

field sites: dict = None#: Dict object that describes bond summary stats, bonding/antibonding percentage and its coordination environment

field type_charges: str = None#: Charge type considered for assigning valences in bonding analysis

field cutoff_icohp: float = None#: Percent limiting the ICOHP values to be considered relative to strongest ICOHP

field summed_spins: bool = None#: Bool that states if the spin channels in the cohp_plot_data are summed.

field start: float | None = None#: Sets the lower limit of energy relative to Fermi for evaluating bonding/anti-bonding percentages in the bond if set to None, all energies up-to the Fermi is considered

field cohp_plot_data: dict = None#: Stores the COHP plot data based on relevant bond labels for site as keys

field which_bonds: str = None#: Specifies types of bond considered in LobsterPy analysis

field final_dict_bonds: dict = None#: Dict consisting information on ICOHPs per bond type

field final_dict_ions: dict = None#: Dict consisting information on environments of cations

field run_time: float = None#: Time needed to run Lobsterpy condensed bonding analysis

classmethod from_directory(dir_name, save_cohp_plots=True, plot_kwargs=None, which_bonds='all')[source]#

Create a task document from a directory containing LOBSTER files.

Parameters:

dir_name (path or str) – The path to the folder containing the calculation outputs.
save_cohp_plots (bool) – Bool to indicate whether automatic cohp plots and jsons from lobsterpy will be generated.
plot_kwargs (dict) – kwargs to change plotting options in lobsterpy.
which_bonds (str) – mode for condensed bonding analysis: “cation-anion” and “all”.