CondensedBondingAnalysis#
- pydantic model atomate2.lobster.schemas.CondensedBondingAnalysis[source]#
Definition of condensed bonding analysis data from LobsterPy ICOHP.
- 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 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
- 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”.