This bundle of shell and python scripts aims to help determine whether or not a given DL_POLY simulation has converged.
1. gogoconvergence.sh
- This shell script extracts the necessary information, calls the analysis scripts and tidies up after them
- I would store this in your bin
- Make sure you set the path to your local clone of this repo within gogoconvergence.sh on line 22:
cp <PATH>/visualise_convergence/* .
2. energy.py
- This python script performs basic statistical analysis and plots graphs of the fluctations of the instantaneous configurational and total energy of the system at every timestep
- If you want to view the plots, please uncomment lines 64, 79, 122 and 137
#plt.show()
3. fluctuations.py
- This python script performs basic statistical analysis and plots graphs of the fluctations of the instantaneous temperature and pressure of the system at every timestep
- If you want to view the plots, please uncomment lines 64 and 99
#plt.show()