ValidationDoc

class emmet.core.vasp.validation.ValidationDoc(**data)

Bases: EmmetBaseModel, VaspValidator

Validation document for a VASP calculation

Parameters:

• vasp_files (VaspFiles)

• reasons (list[str])

• warnings (list[str])

• builder_meta (EmmetMeta | None)

• task_id (Annotated[MPID | AlphaID, BeforeValidator(func=~emmet.core.types.typing._fault_tolerant_id_serde, json_schema_input_type=PydanticUndefined), PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=PydanticUndefined, when_used=always)] | None)

• last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• nelements (int | None)

• symmetry_number (int | None)

• run_type (RunType | None)

• calc_type (CalcType | None)

classmethod from_file_metadata(file_meta, **kwargs)

Validate files from a list of their metadata.

Return type:

Self

Parameters:

file_meta (list[FileMetadata])

static task_doc_to_vasp_files(task_doc)

Convert an emmet.core TaskDoc or legacy TaskDocument to VaspFiles.

Return type:

VaspFiles

Parameters:

task_doc (TaskDoc | TaskDocument)

classmethod from_task_doc(task_doc, **kwargs)

Validate a VASP calculation represented by an emmet.core TaskDoc/ument.

Return type:

Self

Parameters:

task_doc (TaskDoc | TaskDocument)

classmethod from_directory(dir_name, **kwargs)

Override parent model to use file discovery method.

Return type:

Self

Parameters:

dir_name (str | Path)

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

model_post_init(context, /)

This function is meant to behave like a BaseModel method to initialise private attributes.

It takes context as an argument since that’s what pydantic-core passes when calling it.

Return type:

None

Parameters:

• self (BaseModel)

• context (Any)

Args:

self: The BaseModel instance. context: The context.