How To Install quantum-espresso on Ubuntu 20.04
Introduction
In this tutorial we learn how to install quantum-espresso on Ubuntu 20.04.
What is quantum-espresso
quantum-espresso is:
Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).
Features include:
- Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses
- Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves)
- Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE)
- Car-Parrinello and Born-Oppenheimer Molecular Dynamics
- Structural Optimization including transition states and minimum energy paths
- Spin-orbit coupling and noncollinear magnetism
- Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts
- Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations
There are three methods to install quantum-espresso on Ubuntu 20.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install quantum-espresso Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install quantum-espresso using apt-get by running the following command:
sudo apt-get -y install quantum-espresso
Install quantum-espresso Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install quantum-espresso using apt by running the following command:
sudo apt -y install quantum-espresso
Install quantum-espresso Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install quantum-espresso using aptitude by running the following command:
sudo aptitude -y install quantum-espresso
How To Uninstall quantum-espresso on Ubuntu 20.04
To uninstall only the quantum-espresso package we can use the following command:
sudo apt-get remove quantum-espresso
Uninstall quantum-espresso And Its Dependencies
To uninstall quantum-espresso and its dependencies that are no longer needed by Ubuntu 20.04, we can use the command below:
sudo apt-get -y autoremove quantum-espresso
Remove quantum-espresso Configurations and Data
To remove quantum-espresso configuration and data from Ubuntu 20.04 we can use the following command:
sudo apt-get -y purge quantum-espresso
Remove quantum-espresso configuration, data, and all of its dependencies
We can use the following command to remove quantum-espresso configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge quantum-espresso
References
Summary
In this tutorial we learn how to install quantum-espresso package on Ubuntu 20.04 using different package management tools: apt, apt-get and aptitude.
