Google Colab is a platform which provides an online computing sources to develop and work on coding projects, or even to teach coding or specific topics like modeling-simulations of physical phenomena in the schools.
Quantum Espresso (QE)[1] is a widely-used open-source materials modeling software at nanoscale by performing density functional theory (DFT). DFT is the fundamental step in multiscale materials modelling (please see the figure below, taken from [2]). The most preferred method to use QE is installing it on a local computer together with necessary files (input, pseudopotentials) and packages/libraries like AiiDA or gnuplot, and executing the every step by a command through the terminal. This might be infeasible especially at the classrooms or workshops. In this repository, an easier way of QE usage with Google Colab is shared.
This repository includes an example notebook showing how to install and use QE on Colab. This might be a quite useful go-to method for especially educational purposes of atomistic modeling in the schools. It just needs the pseudopotential files to be uploaded on the Colab directory -"Files" section on the left menu when you open the notebook on Google Colaboratory. Also, it is easier to modify the input file seamlessly and run multiple simulations consecutively. To show this, a calculation loop for the convergence test of cut-off energy and k-point sampling is shared at the end end of the notebook.
Advantages of this notebook:
- Easier input file preparation and modifications
- Easier access the information in input and output files
- Automatic, parametric simulations in a Python loop (E.g. convergence tests)
- Simpler installation and usage of the Quantum Espresso package
- Direct visualization of the materials that are simulated
You're very welcome to share, use and contribute!