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Quantum ESPRESSO 7.4

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@pranabdas pranabdas released this 23 Oct 11:31
· 17 commits to main since this release
qe-7.4-1
6ddb9a6
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Quantum ESPRESSO 7.4 Installer for Ubuntu 24.04

Operating System

Compiled using GNU libraries with parallel/OpenMPI enabled on a Ubuntu 24.04 system. Minimal testing shows the package works on Ubuntu 22.04 and Debian 12 (Bookworm). The package should also work on Linux distributions based on Ubuntu 24.04/22.04 or Debian 12, such as Linux Mint 21/22.

Use the amd64 package if you have Intel or AMD (x86_64) processor. If you are on Apple Silicon, Qualcomm Snapdragon X, AWS Graviton, etc., use the arm64 version. You must meet the above OS requirement, either natively or via virtualization (Docker or VirtualBox should work).

SHA-256 SUM

  • quantum-espresso_7.4-1_amd64.deb → 2da740b12ecb9921a1c8b5521bc58a9f9bf3f2cb8157d137e2cccbd7346c9030
  • quantum-espresso_7.4-1_arm64.deb → be8306c59cd27c2f5d94db2365f4f54120a0c6b2d5463b1783a55c33627c1c87

Installation

For fresh installation or upgrade, please download the package below, launch a terminal, navigate to the download location, and run:

sudo apt update && sudo apt install ./quantum-espresso_7.4-1_amd64.deb

The executables will be placed under /opt/espresso/7.4/ upon installation. If you have an existing installation (an older version installed 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/7.4:$PATH"' >> ~/.bashrc

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

- export PATH="/opt/espresso/7.3.1:$PATH"
+ export PATH="/opt/espresso/7.4:$PATH"

Restart your terminal or source ~/.bashrc 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 need multiple OpenMP threads, you can set export OMP_NUM_THREADS=1 in the terminal before calling mpirun, or add to ~/.bashrc for this behavior to persist. In some cases, too many threads might lead to degraded performance.

Uninstall

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

Cleanup .bashrc:

sed -i.bak '/^export\sPATH=\"\/opt\/espresso\/7.4:$PATH\"/d' ~/.bashrc
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