aiida_cusp.calculators.vasp_neb_calculation module¶
Calculator class performing VASP NEB calculations
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class
aiida_cusp.calculators.vasp_neb_calculation.
VaspNebCalculation
(*args, **kwargs)¶ Bases:
aiida_cusp.calculators.calculation_base.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.
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create_calculation_inputs
(folder, calcinfo)¶ Write the calcultion inputs and setup the retrieve lists for a VASP calculation of type NEB
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classmethod
define
(spec)¶ Defined the required inputs for the calculation process.
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