pyiron_atomistics.thermodynamics.interfacemethod.next_calc

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pyiron_atomistics.thermodynamics.interfacemethod.next_calc#

pyiron_atomistics.thermodynamics.interfacemethod.next_calc(structure, temperature, project_parameter, run_time_steps=10000)[source]#

Calculate NPT ensemble at a given temperature using the job defined in the project parameters: - 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

  • temperature (float) – Temperature of the Molecular dynamics calculation

  • project_parameter (dict) – Dictionary with the project parameters

  • run_time_steps (int) – Number of Molecular dynamics steps

Returns:

Final Atomistic Structure object

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