vasp_job

atomate2.vasp.jobs.base.vasp_job(method)

Decorate the make method of VASP job makers.

This is a thin wrapper around Job that configures common settings for all VASP jobs. For example, it ensures that large data objects (band structures, density of states, LOCPOT, CHGCAR, etc) are all stored in the atomate2 data store. It also configures the output schema to be a VASP TaskDoc.

Any makers that return VASP jobs (not flows) should decorate the make method with @vasp_job. For example:

class MyVaspMaker(BaseVaspMaker):
    @vasp_job
    def make(structure):
        # code to run VASP job.
        pass

Parameters:

method (callable) – A BaseVaspMaker.make method. This should not be specified directly and is implied by the decorator.

Returns:

A decorated version of the make function that will generate VASP jobs.

Return type:

callable