"""Module defining MatPES job makers.In case of questions, contact @janosh or @shyuep."""from__future__importannotationsfromdataclassesimportdataclass,fieldfromtypingimportTYPE_CHECKINGfrompymatgen.io.vasp.setsimportMatPESStaticSetfromatomate2.vasp.jobs.baseimportBaseVaspMakerifTYPE_CHECKING:fromatomate2.vasp.sets.baseimportVaspInputGenerator
[docs]@dataclassclassMatPesGGAStaticMaker(BaseVaspMaker):""" Maker to create VASP static job using PBE by default. Parameters ---------- name : str The job name. input_set_generator : .VaspInputGenerator A generator used to make the input set. write_input_set_kwargs : dict Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. copy_vasp_kwargs : dict Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. run_vasp_kwargs : dict Keyword arguments that will get passed to :obj:`.run_vasp`. task_document_kwargs : dict Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. stop_children_kwargs : dict Keyword arguments that will get passed to :obj:`.should_stop_children`. write_additional_data : dict Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the "." character which is typically used to denote file extensions. To avoid this, use the ":" character, which will automatically be converted to ".". E.g. ``{"my_file:txt": "contents of the file"}``. """name:str="MatPES GGA static"input_set_generator:VaspInputGenerator=field(default_factory=MatPESStaticSet)
[docs]@dataclassclassMatPesMetaGGAStaticMaker(BaseVaspMaker):""" Maker to create VASP static job using r2SCAN by default. Parameters ---------- name : str The job name. input_set_generator : .VaspInputGenerator A generator used to make the input set. write_input_set_kwargs : dict Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. copy_vasp_kwargs : dict Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. run_vasp_kwargs : dict Keyword arguments that will get passed to :obj:`.run_vasp`. task_document_kwargs : dict Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. stop_children_kwargs : dict Keyword arguments that will get passed to :obj:`.should_stop_children`. write_additional_data : dict Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the "." character which is typically used to denote file extensions. To avoid this, use the ":" character, which will automatically be converted to ".". E.g. ``{"my_file:txt": "contents of the file"}``. """name:str="MatPES meta-GGA static"input_set_generator:VaspInputGenerator=field(default_factory=lambda:MatPESStaticSet(xc_functional="R2SCAN",user_incar_settings={"GGA":None}))