aiida_cusp.calculators.vasp_basic_calculation module

Calculator class performing regular VASP calculations

class aiida_cusp.calculators.vasp_basic_calculation.VaspBasicCalculation(*args, **kwargs)

Bases: aiida_cusp.calculators.calculation_base.CalculationBase

Calculator class for basic VASP calculations.

This calculator implements the required features for setting up and running basic VASP calculations (i.e. all calculations that are not of the kind NEB calculation, refer to the VaspNebCalculation class for this kind of calculation) through the AiiDA framework.

create_calculation_inputs(folder, calcinfo)

Write the calcultion inputs and setup the retrieve lists for a regular VASP calculation that is not of type NEB

classmethod define(spec)

Defined the required inputs for the calculation process.