This repository contains Python-based analysis tools to process results from density functional theory simulations. I've used these scripts mainly to process results from simulations with the CP2K software, but you can use the scripts with your favorite simulation code as long as you preprocess the data appropriately.
The following scripts are included (see folder src):
dos.py- Analyze properties related to the system's density of states (DOS) and electrode potential.
potential.py- Tool to process one- or two-dimensional potential energy surfaces.
You can find Jupyter notebooks in the examples directory, which show you how to use the scripts and highlight their features. The notebooks are compatible with Google Colaboratory, which is a cloud-based environment where you can run notebooks if you don't want to install the Python/Jupyter dependencies on your own computer.
The notebooks appended with the suffix _colab are intended for use with Google Colaboratory. You can open them in a browser by modifying the notebook GitHub URL to point to Google Colaboratory like this:
Alternatively, you may open the notebooks from the main Google Colaboratory website by selecting File -> Open -> GitHub and searching this repository by name/username. Feel free to check out this post if you want to learn more about Google Colaboratory.