forcefield_job¶

atomate2.forcefields.jobs.forcefield_job(method)[source]¶

Decorate the make method of forcefield job makers.

This is a thin wrapper around Job that configures common settings for all forcefield jobs. For example, it ensures that large data objects (currently only trajectories) are all stored in the atomate2 data store. It also configures the output schema to be a ForceFieldTaskDocument TaskDoc.

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

class MyForcefieldMaker(Maker):
    @forcefield_job
    def make(structure):
        # code to run forcefield job.
        pass

Parameters:: method (callable) – A Maker.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 forcefield jobs.
Return type:: callable