benchmarks/stability/README.md

MD Stability under heating and compression (2.2)

Run

Two notebooks temperature.ipynb and pressure.ipynb are provided to run multiple MD simulations in parallel using Prefect workflow.

To run the benchmark, please modify the SLURM cluster setting (or change to desired job queing systems following dask-jobqueuue documentation)

Analysis

To analyze the results, run plot.ipynb notebook.