cp2k_job¶

atomate2.cp2k.jobs.base.cp2k_job(method)[source]¶

Decorate the make method of CP2K job makers.

This is a thin wrapper around job that configures common settings for all CP2K jobs. For example, it ensures that large data objects (band structures, density of states, Cubes, etc) are all stored in the atomate2 data store. It also configures the output schema to be a CP2K TaskDocument.

Any makers that return CP2K jobs (not flows) should decorate the make method with @cp2k_job. For example:

class MyCp2kMaker(BaseCp2kMaker):
    @cp2k_job
    def make(structure):
        # code to run Cp2k job.
        pass

Parameters:: method (callable) – A BaseCp2kMaker.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 Cp2k jobs.
Return type:: callable