- pydantic model atomate2.lobster.schemas.CondensedBondingAnalysis#
Definition of condensed bonding analysis data from LobsterPy ICOHP.
- 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/L�wdin Charges
- 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
- classmethod from_directory(dir_name, save_cohp_plots=True, plot_kwargs=None, which_bonds='all')#
Create a task document from a directory containing LOBSTER files.
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”.
- Return type: