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Quantum ESPRESSO 7.3
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@pranabdas pranabdas released this 15 Jan 12:05
· 12 commits to main since this release
qe-7.3-1
0e793f2

Quantum ESPRESSO 7.3 Installer for Ubuntu 22.04 LTS

Compiled using GNU libraries with parallel/OpenMPI enabled on a Ubuntu 22.04 system. The package should also work on Debian 12, or any other Linux distributions based on Ubuntu 22.04 or Debian 12. Other than these operating systems and versions, it is unlikely to work.

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  • quantum-espresso_7.3-1_amd64.deb → daf979ed2114c3064aa6cd41519bef059f77dc2bdb83626f507c52c1f749b1b8

Installation

Download the package, open a terminal, navigate to the download location, and run:

sudo apt update && sudo apt install ./quantum-espresso_7.3-1_amd64.deb

Upon installation, the executables will be placed under /opt/espresso/7.3/.

Set PATH environment variable

You may add the installation path to the PATH environment variable in .bashrc (or .zshrc depending on the shell you are using) so that you don't have to type the absolute path of the executables. You can do that by:

echo 'export PATH="/opt/espresso/7.3:$PATH"' >> ~/.bashrc

Restart your terminal to take effect. Example Quantum ESPRESSO command (run a pw.x calculation using 4 processors):

mpirun -np 4 pw.x -i filename.in > filename.out

If you don't want multiple OpenMP threading, you can set export OMP_NUM_THREADS=1 in the terminal before calling mpirun (or add to .bashrc if you want this behavior to be persistent).

Uninstall

sudo apt remove quantum-espresso
sudo apt autoremove --purge
sudo rm -rf /opt/espresso

Cleanup .bashrc:

sed -i.bak '/^export\sPATH=\"\/opt\/espresso\/7.3:$PATH\"/d' ~/.bashrc
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