How to install Quantum ESPRESSO on macOS using MateriApps Installer
Last Update:2022/05/26
1. Introduction
This review explains how to install Quantum ESPRESSO on macOS (Big Sur) using Homebrew and the MateriApps Installer.
2. Install Homebrew
Open a terminal and follow the instructions at https://brew.sh to install Homebrew:
/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/ Homebrew/install/HEAD/install.sh)"
3. Install the compiler, tools, and libraries
Using Homebrew, install GCC, OpenMPI, wget, ScaLapack, and gnuplot:
brew install gcc open-mpi wget scalapack gnuplot
4. Download MateriApps Installer
cd $HOME
git clone https://github.com/wistaria/MateriAppsInstaller.git
A set of scripts will be downloaded to $HOME/MateriAppsInstaller.
5. Setup the MateriApps Installer environment
sh $HOME/MateriAppsInstaller/setup/setup.sh
$HOME/materiapps will be created and the minimum required scripts will be installed.
6. Install gcc-wrapper and Quantum ESPRESSO
Homebrew installs GCC with a name with a version number, e.g. gcc-11. In order to be able to call GCC with a name without a version number, first install gcc-wrapper. Then, install Quantum ESPRESSO
sh $HOME/MateriAppsInstaller/tools/gcc-wrapper/install.sh
sh $HOME/MateriAppsInstaller/tools/gcc-wrapper/link.sh
sh $HOME/MateriAppsInstaller/apps/espresso/install.sh
sh $HOME/MateriAppsInstaller/apps/espresso/link.sh
Quantum ESPRESSO will be installed under $HOME/materiapps.
7. Run Quantum ESPRESSO
First, set the environment variables necessary for execution, such as $PATH, etc. The location of Quantum ESPRESSO is also set in $ESPRESSO_ROOT environment variable:
source $HOME/materiapps/espresso/espressovars.sh
Note: The above operation is required every time you open a terminal. Or, if you put the above line in $HOME/.zshrc, it will be executed automatically when you open the terminal.
As an example, let’s calculate the band diagram for GaAs:
cd $HOME
wget https://github.com/cmsi/malive-tutorial/releases/download/tutorial-20210520/qe_GaAs.tgz
tar zxvf qe_GaAs.tgz
cd qe_GaAs
wget https://pseudopotentials.quantum-espresso.org/upf_files/Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
wget https://pseudopotentials.quantum-espresso.org/upf_files/As.pbe-n-kjpaw_psl.1.0.0.UPF
pw.x < GaAs.scf.in > GaAs.scf.out
pw.x < GaAs.nscf.in > GaAs.nscf.out
bands.x < GaAs.band.in > GaAs.band.out
gnuplot -persistent plot.gp
If the simulation is successful, you will see the same band diagram as in the review article “Draw GaAs band structure using Quantum ESPRESSO”.