surface_area.py 文件源码

def write_raspa_file(filename, uuid, simulation_config):
    """Writes RASPA input file for calculating surface area.

    Args:
        filename (str): path to input file.
        run_id (str): identification string for run.
        material_id (str): uuid for material.

    Writes RASPA input-file.

    """
    # Load simulation parameters from config
    values = {
            'NumberOfCycles'                : simulation_config['simulation_cycles'],
            'FrameworkName'                 : uuid}

    # Load template and replace values
    input_data = load_and_subs_template('surface_area.input', values)

    # Write simulation input-file
    with open(filename, "w") as raspa_input_file:
        raspa_input_file.write(input_data)