ai2_kit.domain.vasp module

ai2_kit.domain.vasp module#

class ai2_kit.domain.vasp.CllVaspContext(path_prefix: str, resource_manager: ai2_kit.core.resource_manager.ResourceManager, config: ai2_kit.domain.vasp.CllVaspContextConfig)[source]#

Bases: BaseCllContext

config: CllVaspContextConfig#

class ai2_kit.domain.vasp.CllVaspContextConfig(*, script_template: BashTemplate, vasp_cmd: str = 'vasp_std', concurrency: int = 5)[source]#

Bases: BaseModel

concurrency: int#

script_template: BashTemplate#

vasp_cmd: str#

class ai2_kit.domain.vasp.CllVaspInput(config: ai2_kit.domain.vasp.CllVaspInputConfig, system_files: List[ai2_kit.core.artifact.Artifact], type_map: List[str], initiated: bool = False)[source]#

Bases: object

config: CllVaspInputConfig#

initiated: bool = False#

system_files: List[Artifact]#

type_map: List[str]#

class ai2_kit.domain.vasp.CllVaspInputConfig(*, init_system_files: List[str] = [], input_template: Union[dict, str], potcar_source: Union[dict, list], kpoints_template: Optional[Union[dict, str]] = None, limit: int = 50, limit_method: Literal['even', 'random', 'truncate'] = 'even')[source]#

Bases: BaseModel

init_system_files: List[str]#

input_template: Union[dict, str]#

kpoints_template: Optional[Union[dict, str]]#: Input template for VASP. Could be a dict or content of a VASP input file.

limit: int#

limit_method: Literal['even', 'random', 'truncate']#

potcar_source: Union[dict, list]#

class ai2_kit.domain.vasp.GenericVaspOutput(vasp_outputs: List[ai2_kit.core.artifact.Artifact])[source]#

Bases: ICllLabelOutput

get_labeled_system_dataset()[source]#

vasp_outputs: List[Artifact]#

async ai2_kit.domain.vasp.cll_vasp(input: CllVaspInput, ctx: CllVaspContext) → GenericVaspOutput[source]#

ai2_kit.domain.vasp.make_vasp_task_dirs(system_files: ~typing.List[~ai2_kit.core.artifact.__ArtifactDict.<locals>.ArtifactDict], type_map: ~typing.List[str], input_template: dict, potcar_source: dict, base_dir: str, kpoints_template: ~typing.Optional[dict] = None, limit: int = 0, sample_method: ~typing.Literal['even', 'random', 'truncate'] = 'even') → ArtifactDict]#: Generate VASP input files from LAMMPS dump files or XYZ files.