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 every step by a command through the terminal.
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. Also, it is easier to modify the input file seamlessly and run multiple simulations consecutively. To show this in an example, a loop for convergence test is shared at the end.
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 test)
- 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!