How to download and install QUANTUM ESPRESSO in Linux

 

Before that we have to add the path to the ~/.bashrc  file 

 

#------------------Quantum Espresso Path---------------------------------

export QEROOT=/home/algerien/abinitio/q-e-qe-6.8
export PATH=$PATH:$QEROOT
export BIN_DIR=$QEROOT/bin 
export PATH=$PATH:$BIN_DIR
export PSEUDO_DIR=$QEROOT/pseudo 
export PATH=$PATH:$PSEUDO_DIR
export TMP_DIR=$QEROOT/tempdir 
export PATH=$PATH:$TMP_DIR

#----------------------------------------------------------

$ source ~/.bashrc

 

Prerequisites

* fox

$ sudo zypper install fox         # for opensuse 

$ sudo apt-get install fox        # for ubuntu

* cmake

$ sudo zypper install cmake     # for opensuse

$ sudo apt-get install cmake     # for ubuntu

* gcc-6

$ sudo zypper install gcc-6         # for opensuse

$ sudo apt-get install gcc-6         # for ubuntu

Make the gcc-6 the default

$ sudo cp /usr/bin/gcc-6 /usr/bin/gcc  

Verify the default version

$ gcc --version
gcc (SUSE Linux) 6.2.1 20160826 [gcc-6-branch revision 239773]
Copyright (C) 2016 Free Software Foundation, Inc

* gfortran-6

# for Ubuntu

$ sudo apt-get install gfortran

# for Opensuse

Download the following repository and execute it

 https://software.opensuse.org/ymp/openSUSE:Leap:42.2:Update/standard/gcc6-fortran.ymp

 or 

Add repository and install manually

For standard run the following as root:

$ zypper addrepo https://download.opensuse.org/repositories/openSUSE:Leap:42.2:Update/standard/openSUSE:Leap:42.2:Update.repo
$ zypper refresh
$ zypper install gcc6-fortran

Reference: https://software.opensuse.org/download/package?package=gcc6-fortran&project=openSUSE%3ALeap%3A42.2%3AUpdate

Make the gfortran-6 the default

$ sudo cp /usr/bin/gfortran-6 /usr/bin/gfortran

Verify the default version

$ gfortran --version
GNU Fortran (SUSE Linux) 6.2.1 20160826 [gcc-6-branch revision 239773]
Copyright (C) 2016 Free Software Foundation, Inc.

 

* Librairies

# for Ubuntu

$ sudo apt-get install libfftw3 

$ sudo apt-get install libfftw3-dev       

$ sudo apt-get install libblas3                 

$ sudo apt-get install libblas-dev         

$ sudo apt-get install lapack                 

 

# For Opensuse

$ sudo zypper install libfftw3-3

$ sudo zypper install fftw3-devel

$ sudo zypper install libblas3            

$ sudo zypper install lapack  

$ sudo zypper install openblas   

or

Add repository and install manually

For standard run the following as root:

$ zypper addrepo https://download.opensuse.org/repositories/openSUSE:Leap:42.2/standard/openSUSE:Leap:42.2.repo
$ zypper refresh
$ zypper install openblas

Reference: https://software.opensuse.org/download/package?package=openblas&project=openSUSE%3ALeap%3A42.2           

 

Downloading and Installing

https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz 

 

* Unpack

$ tar -xvf q-e-qe-6.8.tar.gz

 

* Edit file   environment_variables

 

PREFIX=`cd /home/algerien1970/abinitio/q-e-qe-6.8 ; pwd`

 

* Configure 

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8> ./configure 

 

* Compile and install

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8> make all

References:

https://www.bragitoff.com/2017/06/downloading-installing-introduction-quantum-espresso/

https://pranabdas.github.io/espresso/setup/install/ 

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/installation.html

https://www.quantum-espresso.org/Doc/user_guide.pdf