diff --git a/README.md b/README.md index f97fcc73..86310a64 100755 --- a/README.md +++ b/README.md @@ -7,3 +7,54 @@ This repository contains the various input files and jupyter notebooks (for post processing and plotting) of the project. Please follow the tutorial at https://pranabdas.github.io/espresso/ + + +## Quantum ESPRESSO Installer + +In the repository [releases](https://github.com/pranabdas/espresso/releases), +I provide pre-built binaries of Quantum ESPRESSO for easy installation. +Currently, only Linux `.deb` packages are provided. Note that these packages are +not well tested. If you find problems, you may open [issues]( +https://github.com/pranabdas/espresso/issues). + +### Quantum ESPRESSO 7.3 + +Compiled using GNU libraries with parallel/OpenMPI enabled on a Ubuntu 22.04 +system. It should also work on Debian 11, or any other Linux distributions based +on Ubuntu 22.04 or Debian 11. Other than these operating systems or versions, it +is unlikely to work. + +### Installation + +Download the package, open a terminal, navigate to the download folder, and run: + +```console +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 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 absolute path of the executables. You can do that by: + +```console +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): + +```console +mpirun -np 4 pw.x -i filename.in > filename.out +``` + +### Uninstall + +```console +sudo apt remove quantum-espresso +sudo apt autoremove --purge +sudo rm -rf /opt/espresso +``` diff --git a/docs/setup/install.md b/docs/setup/install.md index 8a196cb2..1010ae47 100755 --- a/docs/setup/install.md +++ b/docs/setup/install.md @@ -29,6 +29,15 @@ sudo apt install --no-install-recommends \ quantum-espresso ``` +:::tip + +In my GitHub repository [releases](https://github.com/pranabdas/espresso/releases), +I provide pre-built binaries of Quantum ESPRESSO for Ubuntu 22.04 LTS. Please +see GitHub [README](https://github.com/pranabdas/espresso#quantum-espresso-installer) +for more details on how to use. + +::: + If you want to compile from the source yourself, here are the installation steps for the Quantum Espresso version 7.2 in a Ubuntu (LTS 22.04) system. I will be compiling for single processor. First install the recommended libraries and