The wrapper script is executed from the main TRAJECTORIES directory, which must include a reference geom.xyz file and a Newton-X input file inside the TRAJ1 subdirectory. By executing the command-line program, ULaMDyn will first generate structured datasets (such as flattened XYZ coordinates, Z-matrices, and quantum mechanical (QM) properties) in a CSV file containing all information collected from the output files of different trajectories. After that, the program can compute the basic descriptive statistics (mean, median, and standard deviation) for each dataset and export these results as separate CSV files. If additional options are specified via the command line, they will be incorporated into the workflow and executed accordingly.