sedaoturak/quantum_espresso_colab

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Quantum Espresso on Google Colaboratory (Colab)

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.

Multiscale materials modelling framework. DFT takes the very first step.

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!

quantum_espresso_colab's Issues

Unable to make pw.x file

I tried to run your colab in repository, but i don't know why the Colab didnt want to make pw file. It seems something happen with the configuration or gfortran or original quantum espresso github version.