runCASTEP

Fully automated execution of all CASTEP calculation tasks in the specified folder and its subfolders.

How to run?

1. Define your own path need to be calculated in line 42;
2. type python runCASTEP.py to run.

Requirements

1. you need to install CASTEP (Not the CASTEP of Materials Studio) on your computer. You can apply for CASTEP HERE;
2. python packages: psutil, time, os.