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.