atomate2.vasp.schemas.calculation#

Core definitions of a VASP calculation documents.

Classes

Calculation

Full VASP calculation inputs and outputs.

CalculationInput

Document defining VASP calculation inputs.

CalculationOutput

Document defining VASP calculation outputs.

ElectronPhononDisplacedStructures

Document defining electron phonon displaced structures.

ElectronicStep

Document defining the information at each electronic step.

FrequencyDependentDielectric

Frequency-dependent dielectric data.

IonicStep

Document defining the information at each ionic step.

PotcarSpec

Document defining a VASP POTCAR specification.

RunStatistics

Summary of the run statistics for a VASP calculation.

Status

VASP calculation state.

VaspObject

Types of VASP data objects.