Working environment setup

Download a copy of the tutorial

The quantum espresso input files, jupyter notebooks (containing python code for visualizations), and other source files related to this tutorial can be found on GitHub: coteo-cbpf/Quantum-Espresso-tutorial.

Download a copy of it and paste it into your Google Drive. Here is a link to download a zip of the repository.

Google Colab

Google Colab is a free cloud-based Jupyter notebook environment that allows you to write and execute Python code directly in your browser. Think of it as a remote machine (on the cloud) with everything pre-setup for you to run python code. There, we are going to prepare jupyter notebooks that run python code to prepare, launch, and post-process Quantum ESPRESSO calculations. Thus, using Google Colab, it is not required local installation or computational resources.

In your Google Drive, navegate until a jupyter notebook, righ-click it, and choose Open With. Then, choose the option Google Colaboratory.

Quantum ESPRESSO installation

Google Colab does not contain Quantum ESPRESSO by default, so we need to install it.

Perhaps the easiest way to install Quantum Espresso is from the package manager of respective Linux distribution. This is the recommended option.

In the bottom of the Google Colab page, you will see a buttom to open a Terminal.

Install Quantum ESPRESSO from APT repository:

sudo apt install --no-install-recommends \
    libfftw3-dev \
    quantum-espresso