aiida_cusp.calculators package

class aiida_cusp.calculators.VaspCalculation(*args: Any, **kwargs: Any)

Bases: VaspBasicCalculation, VaspNebCalculation

create_calculation_inputs(folder, calcinfo)

Write the calculation inputs and setup the retrieve lists based on the type of calculation (i.e. Basic or NEB calculation)

classmethod define(spec)

Defined the required inputs for the calculation process.


Extend the default list of excluded files defined by the parent CalculationBase class if neccessary.

As the sandbox folder gets uploaded in an early submission stage adding files given as inputs to a restarted calculation assures that those files are not overwritten by the possibly available corresponding remote file