How To Install pw.x on Kali Linux

One-liner install command

For those in a hurry, here's a one-line installation command:

sudo apt-get update && sudo apt -y install quantum-espresso

But if you are interested in the detailed steps with descriptions, the following information is for you.

What is pw.x and what are the ways to install it?

Before beginning this tutorial, you will need access to a server or computer running Kali Linux. This guide was written specifically with a server running Kali Linux in mind, although it should also work on older, supported versions of the operating system.

Also, make sure you are running a regular, non-root user with sudo privileges configured on your server. When you have an account available, log in as your non-root user to begin.

There are several ways to install pw.x on Kali Linux. You can use (links are clickable):

In the following sections, we will describe each method in detail. You can choose one of them or refer to the recommended one.

Install pw.x using apt-get

First, update apt database with apt-get using the following command.

sudo apt-get update

After updating apt-get database, You can install pw.x using apt by running the following command:

sudo apt -y install quantum-espresso

Install pw.x using apt

Because pw.x is available in Kali Linux’s default repositories, it is possible to install it from these repositories using the apt packaging system.

To begin, update apt database with apt using the following command.

sudo apt update

After updating apt database, You can install pw.x using apt by running the following command:

sudo apt -y install quantum-espresso

Install pw.x 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 Kali Linux. Update apt database with aptitude using the following command.

sudo aptitude update

After updating aptitude database, You can install pw.x by running the following command:

sudo aptitude -y install quantum-espresso

How to upgrade (update) a single package pw.x using apt-get?

First, you will need to update packages index. Run update command as usual:

sudo apt-get update

Next, to upgrade only the pw.x, e.g. single package, you should use the following format with the apt-get command/apt command:

sudo apt-get --only-upgrade install quantum-espresso

Note that this command will not install any new packages! If you wish to install the package if it doesn't exist you may leave out --only-upgrade part.

sudo apt-get install quantum-espresso

How To Uninstall pw.x from Kali Linux

To uninstall only the pw.x package you can execute the following command:

sudo apt-get remove quantum-espresso

Uninstall pw.x and all its dependencies

To uninstall pw.x and its dependencies that are no longer needed by Kali Linux, you can use the command below:

sudo apt-get -y autoremove quantum-espresso

Remove pw.x with all configurations and data

To remove pw.x configuration and data from your system you can run the following purge command:

sudo apt-get -y purge quantum-espresso

Remove pw.x completely (configurations, data and all of its dependencies)

And lastly, you can run the next command to remove absolutely everything related to pw.x package, e.g.: configurations, data and all of its dependencies. Just use this command:

sudo apt-get -y autoremove --purge quantum-espresso

Extra info and code examples

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

Conclusion

You now have a full guide on how to install pw.x using apt, apt-get and aptitude tools. Also, we showed how to update as a single package and different ways to uninstall the pw.x from Kali Linux.

See also: