Source code for atomistics.workflows.molecular_dynamics

from ase.atoms import Atoms




def calc_molecular_dynamics_thermal_expansion(structure: Atoms) -> dict:
    """
    Calculate the thermal expansion of a given structure using molecular dynamics.

    Parameters:
        structure (Atoms): The atomic structure for which to calculate the thermal expansion.

    Returns:
        dict: A dictionary containing the calculated thermal expansion.

    """
    return {"calc_molecular_dynamics_thermal_expansion": structure}