How to Install Qunatum Espresso in Ubuntu 18.04/20.04

 

How to install Quantum Espresso in Ubuntu 20.04

Hi Friends!

Today I will write a script to install the Quantum Espresso  latest version in Ubuntu 18.04/20.04.

Important Notes:

• Always use LTS version of Ubuntu. Never use odd versions of Ubuntu (17.10, 19.10 or 21.10) for your research.
  
• If your internet speed is not good then you better download the files from the given link manually. From terminal it may take time to download the files.
• If you are using manual download method then please put the downloaded files in "qe" directory inside home directory.
  

#Step-0: Download the files

             Installation script                    click here  

          Optional ( for slow internet download the below files )

            Openmpi                                   click here

             Quantum espresso                   click here

 

Note: 

     in case of manual download please put a comment sign(#) before wget in step 2 & 3. 

    e. g.  #wget -O ~/qe/openmpi-4.0.5.tar.gz https://download.open-mpi..........

     and      #wget -O ~/qe/qe6.tar.gz https://codeload.github.com/QEF/q-e/tar.gz/........

#Step-1: Prerequisite for Quantum Espresso

mkdir -p ~/qe/             # create a directory name qe inside home
sudo apt-get install -y gcc gfortran
sudo apt-get install -y build-essential
sudo apt-get install -y libfftw3-dev
sudo apt-get install -y libblas3
sudo apt-get install -y libblas-dev
sudo apt-get install -y liblapack-dev

#Step-2: Installation of openmpi-4.0.5

wget -O ~/qe/openmpi-4.0.5.tar.gz https://download.open-mpi.org/release/open-mpi/v4.0/openmpi-4.0.5.tar.gz
tar -xvzf ~/qe/openmpi-4.0.5.tar.gz -C ~/qe/
cd ~/qe/openmpi-4.0.5
./configure
make install
echo "export PATH=\$PATH:~/qe/openmpi-4.0.5/bin" >> .bashrc # inserting openmpi path in .bashrc file

#Step-3: Installation of QE-6.6

wget -O ~/qe/qe6.tar.gz https://codeload.github.com/QEF/q-e/tar.gz/qe-6.6
tar -xvzf ~/qe/qe6.tar.gz -C ~/qe/
mv ~/qe/q-e-qe-6.6 ~/qe/qe6.6
cd ~/qe/qe6.6
./configure --enable-parallel=no --enable-openmp=yes
make all
echo "export PATH=\$PATH:~/qe/qe6.6/bin" >> .bashrc