pyiron_atomistics.thermodynamics.interfacemethod.setup_liquid_job

pyiron_atomistics.thermodynamics.interfacemethod.setup_liquid_job(job_name, basis, temperature, project_parameter, timestep=1.0)

Calculate NPT ensemble at a given temperature while freezing the position of the atoms of the upper part (z>0.5) amd the 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:

• job_name (str) – Job name for the liquid calculation

• basis (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

• timestep (float) – Molecular dynamics time step

Returns:

job object used to execute the calculation