CCDDocument#
- pydantic model atomate2.common.schemas.defects.CCDDocument[source]#
Configuration-coordinate definition of configuration-coordinate diagram.
- 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 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: