castep_job

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castep_job#

autoplex.misc.castep.jobs.castep_job(method)[source]#

Decorate the make method of CASTEP job makers.

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

Any makers that return CASTEP jobs (not flows) should decorate the make method with @castep_job.

For example:

class MyCastepMaker(BaseCastepMaker):
    @castep_job
    def make(structure):
        # code to run CASTEP job.
        pass
Parameters:

method (callable) – A BaseCastepMaker.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 Castep jobs.

Return type:

callable

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