The calculation flow is:
initialization.py -> diffusion.py -> post_trajectory.py -> post_calculate_diffusion.py


# initialization.py
Initialize the structure. Settings are same to NEB calculation.

# diffusion.py
Temperature and seed are required to run MD. In this study, temperature is [250, 300, 350, 400, 450] and seed is 0-7.
Run example: `$ python diffusion.py --temperature 300 --seed 0`

# post_trajectory.py
Extract Li trajectory.

# post_calculate_diffusion.py
Calculate diffusion coefficient and draw Arrhenius plot.


