pyiron_atomistics.thermodynamics.interfacemethod.create_job_template

pyiron_atomistics.thermodynamics.interfacemethod.create_job_template(job_name, structure, project_parameter)

Create a job template using the project_parameter dictionary. The dictionary has to contain the following keys: - job_type: Type of Simulation code to be used - project: Project object used to create the job - potential: Interatomic Potential - queue (optional): HPC Job queue to be used

Parameters:

• job_name (str) – Name of the job object

• structure (pyiron_atomistics.structure.atoms.Atoms) – Atomistic Structure object to be set to the job as input sturcture

• project_parameter (dict) – Dictionary with the project parameters

Returns:

New job object

Return type:

GenericJob