qchem_job¶

atomate2.qchem.jobs.base.qchem_job(method)[source]¶

Decorate the make method of QChem job makers.

This is a thin wrapper around Job that configures common settings for all QChem jobs. It also configures the output schema to be a QChem TaskDoc.

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

class MyQChemMaker(BaseQChemMaker):
    @qchem_job
    def make(molecule):
        # code to run QChem job.
        pass

Parameters:: method (callable) – A BaseQChemMaker.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 QChem jobs.
Return type:: callable