CondensedBondingAnalysis

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

Definition of condensed bonding analysis data from LobsterPy ICOHP.

field formula: str [Required]

Pretty formula of the structure

field max_considered_bond_length: float [Required]

Maximum bond length considered in bonding analysis

field limit_icohp: list[str | float] [Required]

ICOHP range considered in co-ordination environment analysis

field number_of_considered_ions: int [Required]

number of ions detected based on Mulliken/Löwdin Charges

field sites: Sites [Required]

Bonding information at inequivalent sites in the structure

field type_charges: str [Required]

Charge type considered for assigning valences in bonding analysis

field cutoff_icohp: float [Required]

Percent limiting the ICOHP values to be considered relative to strongest ICOHP

field summed_spins: bool [Required]

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: CohpPlotData [Required]

Plotting data for the relevant bonds from LobsterPy analysis

field which_bonds: str [Required]

Specifies types of bond considered in LobsterPy analysis

field final_dict_bonds: DictBonds [Required]

Dict consisting information on ICOHPs per bond type

field final_dict_ions: DictIons [Required]

Model that describes final_dict_ions field

field run_time: float [Required]

Time needed to run Lobsterpy condensed bonding analysis

classmethod from_directory(dir_name, save_cohp_plots=True, lobsterpy_kwargs=None, 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.

  • lobsterpy_kwargs (dict.) – kwargs to change default lobsterpy automatic analysis parameters.

  • plot_kwargs (dict.) – kwargs to change plotting options in lobsterpy.

  • which_bonds (str.) – mode for condensed bonding analysis: “cation-anion” and “all”.

Return type:

tuple