atomate2.aims.schemas.calculation

Schemas for FHI-aims calculation objects.

Functions

ensure_stress_full

Test if the stress if a voigt vector and if so convert it to a 3x3 matrix.

Classes

AimsObject	Types of FHI-aims data objects.
Calculation	Full FHI-aims calculation inputs and outputs.
CalculationInput	The FHI-aims Calculation input doc.
CalculationOutput	Document defining FHI-aims calculation outputs.
STORE_VOLUMETRIC_DATA	Built-in immutable sequence.
TYPE_CHECKING	bool(x) -> bool
TaskState	FHI-aims calculation state.