AimsTaskDoc

pydantic model atomate2.aims.schemas.task.AimsTaskDoc[source]

Definition of FHI-aims task document.

Parameters:

  • calc_code (str) – The calculation code used to compute the task

  • dir_name (str) – The directory for this FHI-aims task

  • last_updated (str) – Timestamp for this task document was last updated

  • completed (bool) – Whether this calculation completed

  • completed_at (str) – Timestamp for when this task was completed

  • input (.InputDoc) – The input to the first calculation

  • output (.OutputDoc) – The output of the final calculation

  • structure (Structure or Molecule) – Final output structure from the task

  • state (.TaskState) – State of this task

  • included_objects (List[.AimsObject]) – List of FHI-aims objects included with this task document

  • aims_objects (Dict[.AimsObject, Any]) – FHI-aims objects associated with this task

  • entry (ComputedEntry) – The ComputedEntry from the task doc

  • analysis (.AnalysisDoc) – Summary of structural relaxation and forces

  • task_label (str) – A description of the task

  • tags (List[str]) – Metadata tags for this task document

  • author (str) – Author extracted from transformations

  • icsd_id (str) – International crystal structure database id of the structure

  • calcs_reversed (List[.Calculation]) – The inputs and outputs for all FHI-aims runs in this task.

  • transformations (Dict[str, Any]) – Information on the structural transformations, parsed from a transformations.json file

  • custodian (Any) – Information on the custodian settings used to run this calculation, parsed from a custodian.json file

  • additional_json (Dict[str, Any]) – Additional json loaded from the calculation directory

field calc_code: str = 'aims'
field dir_name: str = None

The directory for this FHI-aims task

field last_updated: str [Optional]

Timestamp for this task document was last updated

field completed: bool = None

Whether this calculation completed

field completed_at: str = None

Timestamp for when this task was completed

field input: InputDoc | None = None

The input to the first calculation

field output: OutputDoc = None

The output of the final calculation

field structure: Structure | Molecule = None

Final output atoms from the task

field state: TaskState = None

State of this task

field included_objects: list[AimsObject] | None = None

List of FHI-aims objects included with this task document

field aims_objects: dict[AimsObject, Any] | None = None

FHI-aims objects associated with this task

field entry: ComputedEntry | None = None

The ComputedEntry from the task doc

field analysis: AnalysisDoc = None

Summary of structural relaxation and forces

field task_label: str = None

A description of the task

field tags: list[str] | None = None

Metadata tags for this task document

field author: str | None = None

Author extracted from transformations

field icsd_id: str | None = None

International crystal structure database id of the structure

field calcs_reversed: list[Calculation] | None = None

The inputs and outputs for all FHI-aims runs in this task.

field transformations: dict[str, Any] | None = None

Information on the structural transformations, parsed from a transformations.json file

field custodian: Any = None

Information on the custodian settings used to run this calculation, parsed from a custodian.json file

field additional_json: dict[str, Any] | None = None

Additional json loaded from the calculation directory

classmethod from_directory(dir_name, volumetric_files=_VOLUMETRIC_FILES, additional_fields=None, **aims_calculation_kwargs)[source]

Create a task document from a directory containing FHi-aims files.

Parameters:

  • dir_name (Path or str) – The path to the folder containing the calculation outputs.

  • volumetric_files (Sequence[str]) – A volumetric files to search for.

  • additional_fields (Dict[str, Any]) – Dictionary of additional fields to add to output document.

  • **aims_calculation_kwargs – Additional parsing options that will be passed to the Calculation.from_aims_files function.

Returns:

A task document for the calculation.

Return type:

.AimsTaskDoc

static get_entry(calc_docs, job_id=None)[source]

Get a computed entry from a list of FHI-aims calculation documents.

Parameters:

  • calc_docs (List[.Calculation]) – A list of FHI-aims calculation documents.

  • job_id (Optional[str]) – The job identifier.

Returns:

A computed entry.

Return type:

ComputedEntry

property task_type: TaskType

Get the task type of the calculation.