LobsterTaskDocument#
- pydantic model atomate2.lobster.schemas.LobsterTaskDocument[source]#
Definition of LOBSTER task document.
- field structure: Structure = None#
The structure used in this task
- field charges: dict = None#
Atomic charges dict from LOBSTER based on Mulliken and Loewdin charge analysis
- field lobsterout: LobsteroutModel = None#
Lobster out data
- field lobsterin: LobsterinModel = None#
Lobster calculation inputs
- field lobsterpy_data: CondensedBondingAnalysis = None#
Model describing the LobsterPy data
- field strongest_bonds_icohp: StrongestBonds = None#
Describes the strongest cation-anion ICOHP bonds
- field strongest_bonds_icoop: StrongestBonds = None#
Describes the strongest cation-anion ICOOP bonds
- field strongest_bonds_icobi: StrongestBonds = None#
Describes the strongest cation-anion ICOBI bonds
- field lobsterpy_data_cation_anion: CondensedBondingAnalysis = None#
Model describing the LobsterPy data
- field strongest_bonds_icohp_cation_anion: StrongestBonds = None#
Describes the strongest cation-anion ICOHP bonds
- field strongest_bonds_icoop_cation_anion: StrongestBonds = None#
Describes the strongest cation-anion ICOOP bonds
- field strongest_bonds_icobi_cation_anion: StrongestBonds = None#
Describes the strongest cation-anion ICOBI bonds
- field cohp_data: CompleteCohp = None#
pymatgen CompleteCohp object with COHP data
- field coop_data: CompleteCohp = None#
pymatgen CompleteCohp object with COOP data
- field cobi_data: CompleteCohp = None#
pymatgen CompleteCohp object with COBI data
- field dos: LobsterCompleteDos = None#
pymatgen pymatgen.io.lobster.Doscar.completedos data
- field lso_dos: LobsterCompleteDos = None#
pymatgen pymatgen.io.lobster.Doscar.completedos data
- field madelung_energies: dict = None#
Madelung energies dict from LOBSTER based on Mulliken and Loewdin charges
- field site_potentials: dict = None#
Site potentials dict from LOBSTER based on Mulliken and Loewdin charges
- field gross_populations: dict = None#
Gross populations dict from LOBSTER based on Mulliken and Loewdin charges witheach site as a key and the gross population as a value.
- field band_overlaps: dict = None#
Band overlaps data for each k-point from bandOverlaps.lobster file if it exists
- classmethod from_directory(dir_name, additional_fields=None, store_lso_dos=False, save_cohp_plots=True, plot_kwargs=None)[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.
additional_fields (dict) – Dictionary of additional fields to add to output document.
store_lso_dos (bool) – Whether to store the LSO DOS.
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.
- Returns:
A task document for the lobster calculation.
- Return type: