How To Install pw.x on Fedora 34

One-liner Install Command

If you are only interested in the installation command, here is a quick answer for you:

sudo yum makecache && sudo yum -y install quantum-espresso

sudo dnf makecache && sudo dnf -y install quantum-espresso

But if you are interested in the details with step-by-step instructions, the following information will be helpful.

What is pw.x and How to Install It?

First things first, you will need access to a server or computer running Fedora 34. This guide was written specifically with a server running Fedora 34 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 Fedora 34. 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 on Fedora 34 using dnf

First, update dnf packages database with dnf by running the next command:

sudo dnf makecache --refresh

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

sudo dnf -y install quantum-espresso

Install pw.x on Fedora 34 using yum

Because pw.x is available in Fedora 34’s default repositories, it is possible to install it from these repositories using the yum packaging system.

To begin, update local packages database with yum using the following command.

sudo yum makecache --refresh

Now can install pw.x package on your server/computer by running the following command:

sudo yum -y install quantum-espresso

How to upgrade (update) a single package pw.x using yum?

To update all the packages available on the system:

yum update

If you want to update a specific package like pw.x in this example you should use the following command:

yum update quantum-espresso

To downgrade a package to an earlier version:

yum downgrade quantum-espresso

How to Upgrade pw.x on Fedora 34 with dnf?

When you run the dnf update, all system packages with available updates are updated. However, if you want to upgrade a single package, then you would have to pass the package name as the argument to the dnf update command.

dnf update quantum-espresso

How To remove pw.x from Fedora 34

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

sudo dnf remove 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 dnf and yum package managers. Also, we showed how to update manually as a single package and different ways to uninstall the pw.x from Fedora 34.

See also: