Source code for

"""Module defining lobster jobs."""

from __future__ import annotations

import logging
from dataclasses import dataclass, field
from pathlib import Path

from jobflow import Maker, job
from pymatgen.electronic_structure.cohp import CompleteCohp
from pymatgen.electronic_structure.dos import LobsterCompleteDos
from import Bandoverlaps, Icohplist, Lobsterin

from atomate2 import SETTINGS
from atomate2.common.files import gzip_output_folder
from atomate2.lobster.files import (
from import run_lobster
from atomate2.lobster.schemas import LobsterTaskDocument

logger = logging.getLogger(__name__)


[docs] @dataclass class LobsterMaker(Maker): """ LOBSTER job maker. The maker copies DFT output files necessary for the LOBSTER run. It will create all lobsterin files, run LOBSTER, zip the outputs and parse the LOBSTER outputs. Parameters ---------- name : str Name of jobs produced by this maker. task_document_kwargs : dict Keyword arguments passed to :obj:`.LobsterTaskDocument.from_directory`. user_lobsterin_settings : dict Dict including additional information on the Lobster settings. run_lobster_kwargs : dict Keyword arguments that will get passed to :obj:`.run_lobster`. calculation_type : str Type of calculation for the Lobster run that will get passed to :obj:`.Lobsterin.standard_calculations_from_vasp_files`. """ name: str = "lobster" task_document_kwargs: dict = field(default_factory=dict) user_lobsterin_settings: dict | None = None run_lobster_kwargs: dict = field(default_factory=dict) calculation_type: str = "standard"
[docs] @job( output_schema=LobsterTaskDocument, data=[ CompleteCohp, LobsterCompleteDos, Bandoverlaps, Icohplist, ], ) def make( self, wavefunction_dir: str | Path = None, basis_dict: dict | None = None, ) -> LobsterTaskDocument: """Run a LOBSTER calculation. Parameters ---------- wavefunction_dir : str or Path A directory containing a WAVEFUNCTION and other outputs needed for Lobster basis_dict: dict A dict including information on the basis set """ # copy previous inputs # VASP for example copy_lobster_files(wavefunction_dir) # write lobster settings lobsterin = Lobsterin.standard_calculations_from_vasp_files( "POSCAR", "INCAR", dict_for_basis=basis_dict, option=self.calculation_type ) if self.user_lobsterin_settings: for key, parameter in self.user_lobsterin_settings.items(): # basis function can only be changed with the help of a yaml file if key != "basisfunctions": lobsterin[key] = parameter lobsterin.write_lobsterin("lobsterin") # run lobster"Running LOBSTER") run_lobster(**self.run_lobster_kwargs) # gzip folder gzip_output_folder( directory=Path.cwd(), setting=SETTINGS.LOBSTER_ZIP_FILES, files_list=_FILES_TO_ZIP, ) # parse lobster outputs return LobsterTaskDocument.from_directory( Path.cwd(), **self.task_document_kwargs, )