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Quick installation of quantum-espresso:
Step 1: Update system:
sudo apt-get update
Step 2: Install: quantum-espresso
Ater updaing the OS run following command to install the packae:
sudo apt-get install quantum-espresso
Package Details | |
| Package: | quantum-espresso |
| Version: | 4.3.2-1 |
| Maintainer: | Ubuntu Developers |
| Home page: | http://www.quantum-espresso.org/ |
| Description: | Electronic-Structure and Ab-Initio Molecular Dynamics Suite Quantum ESPRESSO 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 Homepage: http://www.quantum-espresso.org/ |
| Distro: | Ubuntu 12.04 LTS |
| Release: | |
| Repo/Section: | universe/science |
How to install quantum-espresso on Ubuntu 12.04 LTS?
First of all update your system with the command:
sudo apt-get update
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Above command will download the package lists for Ubuntu 12.04 LTS on your system. This will update the list of newest versions of packages and its dependencies on your system.
After downloading the latest package list with the help of above you can run the installation process.
If quantum-espresso is not installed on your compter then the command 'dpkg -L quantum-espresso' will give followin error.
deepak@deepak-VirtualBox:~$ dpkg -L quantum-espresso Package `quantum-espresso' is not installed. Use dpkg --info (= dpkg-deb --info) to examine archive files, and dpkg --contents (= dpkg-deb --contents) to list their contents. deepak@deepak-VirtualBox:~$
Installing quantum-espresso:
After system update use the following command to install quantum-espresso:
sudo apt-get install quantum-espresso
Above command will confirm before installing the package on your Ubuntu 12.04 LTS Operating System. If you are not already logged in as su, installer will ask you the root password. After completion of the installation you can use the package on your system.
How to uninstall/remove quantum-espresso from Ubuntu 12.04 LTS?
Now we will see the commands for uninstalling the quantum-espresso from Ubuntu 12.04 LTS. For uninstalling this package you can easily use the apt command and remove the package from Linux Operating System.
To remove the quantum-espresso following command is used:
sudo apt-get remove quantum-espresso
Following command is used to remove the quantum-espresso package along with its dependencies:
sudo apt-get remove --auto-remove quantum-espresso
This will remove quantum-espresso and all its dependent packages which is no longer needed in the system.
Completely removing quantum-espresso with all configuration files:
Following command should be used with care as it deletes all the configuration files and data:
sudo apt-get purge quantum-espresso
or you can use following command also:
sudo apt-get purge --auto-remove quantum-espresso
Above command will remove all the configuration files and data associated with quantum-espresso package. You can can't recover the delete data, so, use this command with care.
