pyiron_atomistics.thermodynamics.interfacemethod.npt_solid

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pyiron_atomistics.thermodynamics.interfacemethod.npt_solid#

pyiron_atomistics.thermodynamics.interfacemethod.npt_solid(temperature, basis, project_parameter, timestep=1.0)[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:

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

  • basis (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

  • timestep (float) – Molecular dynamics time step

Returns:

job object used to execute the calculation

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