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Releases: pranabdas/espresso

Quantum ESPRESSO 7.3.1

13 Mar 11:18
@pranabdas pranabdas
qe-7.3.1-1
11f3852
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Quantum ESPRESSO 7.3.1 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.

SHA-256 SUM

  • quantum-espresso_7.3.1-1_amd64.deb → 2eaf2e4fd4ed35d8be422b9488aa0ebef4dda3871b4a2366e81972da94675d77

Installation

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

sudo apt update && sudo apt install ./quantum-espresso_7.3.1-1_amd64.deb

Upon installation, the executables will be placed under /opt/espresso/7.3.1/. If you have an existing installation (older version from this repository releases), the above command will upgrade the binaries.

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/7.3.1:$PATH"' >> ~/.bashrc

If you are upgrading from a previous version, please open .bashrc in a text editor and update the installation path.

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 threads, 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\/7.3.1:$PATH\"/d' ~/.bashrc
Assets 3

Quantum ESPRESSO 7.3

15 Jan 12:05
@pranabdas pranabdas
qe-7.3-1
0e793f2
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Quantum ESPRESSO 7.3

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.

SHA-256 SUM

  • 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
Assets 3