pyiron_atomistics.thermodynamics.interfacemethod.minimize_pos#
- pyiron_atomistics.thermodynamics.interfacemethod.minimize_pos(structure, project_parameter, max_iter=1000)[source]#
Minimize the positions in a given structure using the job type defined in the project_parameters, which contains 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:
structure (pyiron_atomistics.structure.atoms.Atoms) – Atomistic Structure object to be set to the job as input sturcture
project_parameter (dict) – Dictionary wtih the project parameters
max_iter (int) – Maximum number of steps during minimization
- Returns:
job object used to execute the calculation