aiida_cusp.calculators.vasp_neb_calculation module
Calculator class performing VASP NEB calculations
- class aiida_cusp.calculators.vasp_neb_calculation.VaspNebCalculation(*args: Any, **kwargs: Any)
Bases:
CalculationBase
Calculator class for VASP NEB calculations.
This calculator implements the required features for setting up and running a VASP NEB calculation through the AiiDA framewirk. Contrary to the calculator for regular runs (refer to the VaspCalculation class) instead of a single structure this calculator class supports the input of multiple POSCAR instances defining the NEB path.
- create_calculation_inputs(folder, calcinfo)
Write the calcultion inputs and setup the retrieve lists for a VASP calculation of type NEB
- classmethod define(spec)
Defined the required inputs for the calculation process.