CCDDocument#

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

Configuration-coordinate definition of configuration-coordinate diagram.

field q1: int = None#

Charge state 1.

field q2: int = None#

Charge state 2.

field structure1: Structure = None#

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

field structure2: Structure = None#

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

field distortions1: List[float] = None#

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

field distortions2: List[float] = None#

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

field energies1: List[float] = None#

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

field energies2: List[float] = None#

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

field static_dirs1: List[str] = None#

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

field static_dirs2: List[str] = None#

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

field static_uuids1: List[str] = None#

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

field static_uuids2: List[str] = None#

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

field relaxed_index1: int = None#

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

field relaxed_index2: int = 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]) –

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:

CCDDocument

get_taskdocs()[source]#

Get the distorted task documents.