How to Install and Uninstall quantum-espresso Package on Ubuntu 21.10 (Impish Indri)

Last updated: December 24,2024

1. Install "quantum-espresso" package

Please follow the instructions below to install quantum-espresso on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                quantum-espresso
            
                    
    
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2. Uninstall "quantum-espresso" package

Please follow the step by step instructions below to uninstall quantum-espresso on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                quantum-espresso
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the quantum-espresso package on Ubuntu 21.10 (Impish Indri)

Package: quantum-espresso
Architecture: amd64
Version: 6.7-2build1
Priority: optional
Section: universe/science
Source: espresso
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 280689
Depends: libblas3 | libblas.so.3, libc6 (>= 2.33), libfftw3-double3 (>= 3.3.5), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.1.0), libscalapack-openmpi2.1 (>= 2.1.0)
Recommends: quantum-espresso-data
Filename: pool/universe/e/espresso/quantum-espresso_6.7-2build1_amd64.deb
Size: 48171052
MD5sum: 217e7fb39778657b0fd5bb8c33bb60ef
SHA1: c10538cd0d452d308c827d6310969de4c6ca3024
SHA256: 23e3139e4da36e8ca54894cf2fbd36589214cb1e0911d0ce8e83e248a682083e
SHA512: a2fb5ba6d54192a74d43827dba3999b756c883604c0ab95d9d5d5f03041b22e08f35fdffbb1d1c15e54f0892ad253baf2d357cfd639e9e6c117c4c20c440840d
Homepage: http://www.quantum-espresso.org/
Description-en: Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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
Description-md5: b487171011d797e0b2f3c854945317fd