CCDDocument

pydantic model atomate2.common.schemas.defects.CCDDocument[source]

Configuration-coordinate definition of configuration-coordinate diagram.

field q1: int | None = None

Charge state 1.

field q2: int | None = None

Charge state 2.

field structure1: Structure | None = None

The structure of defect (supercell) in charge state (q2).

field structure2: Structure | None = None

The structure of defect (supercell) in charge state (q2).

field distortions1: list[float] | None = None

The distortions of the defect (supercell) in charge state (q1).

field distortions2: list[float] | None = None

The distortions of the defect (supercell) in charge state (q2).

field energies1: list[float] | None = None

The energies of the defect (supercell) in charge state (q1).

field energies2: list[float] | None = None

The energies of the defect (supercell) in charge state (q2).

field static_dirs1: list[str] | None = None

Directories of distorted calculations for the defect (supercell) in charge state (q1).

field static_dirs2: list[str] | None = None

Directories of distorted calculations for the defect (supercell) in charge state (q2).

field static_uuids1: list[str] | None = None

UUIDs of distorted calculations for the defect (supercell) in charge state (q1).

field static_uuids2: list[str] | None = None

UUIDs of distorted calculations for the defect (supercell) in charge state (q2).

field relaxed_index1: int | None = None

The index of the static calculation in that corresponds to the relaxed charge state (q1).

field relaxed_index2: int | None = None

The index of the static calculation in that corresponds to the relaxed charge state (q2).

classmethod from_task_outputs(structures1, structures2, energies1, energies2, static_dirs1, static_dirs2, static_uuids1, static_uuids2, relaxed_uuid1, relaxed_uuid2)[source]

Create a CCDDocument from a lists of structures and energies.

The directories and the UUIDs of the static calculations are also provided as separate lists and zipped together.

Parameters:
  • structure1 – The structure of defect (supercell) in charge state (q1).

  • structure2 – The structure of defect (supercell) in charge state (q2).

  • energies1 (list[float]) – The energies of the defect (supercell) in charge state (q1).

  • energies2 (list[float]) – The energies of the defect (supercell) in charge state (q2).

  • static_dirs1 (list[str]) – Directories of distorted calculations for the defect (supercell) in charge state (q1).

  • static_dirs2 (list[str]) – Directories of distorted calculations for the defect (supercell) in charge state (q2).

  • static_uuids1 (list[str]) – UUIDs of distorted calculations for the defect (supercell) in charge state (q1).

  • static_uuids2 (list[str]) – UUIDs of distorted calculations for the defect (supercell) in charge state (q2).

  • relaxed_uuid1 (str) – UUID of relaxed calculation in charge state (q1).

  • relaxed_uuid2 (str) – UUID of relaxed calculation in charge state (q2).

  • structures1 (list[Structure]) –

  • structures2 (list[Structure]) –

Return type:

Self

classmethod from_entries(entries1, entries2, relaxed_uuid1=None, relaxed_uuid2=None)[source]

Create a CCDTaskDocument from a list of distorted calculations.

Parameters:
  • entries1 (list[ComputedStructureEntry]) – List of distorted calculations for charge state (q1).

  • entries2 (list[ComputedStructureEntry]) – List of distorted calculations for charge state (q2)

  • relaxed_uuid1 (str | None) – UUID of relaxed calculation in charge state (q1).

  • relaxed_uuid1 – UUID of relaxed calculation in charge state (q2).

  • relaxed_uuid2 (str | None) –

Return type:

Self

get_taskdocs()[source]

Get the distorted task documents.

Return type:

tuple[list[TaskDoc], list[TaskDoc]]