Install Yambo on Ubuntu/LinuxMint

Here we can find the instruction to install Yambo 5.3 on a standard machine with a Ubuntu/LinuxMint distribution.

We suppose you have root permission on your machine to install all the required packages. In this installation we will use MKL libraries,
if you have an AMD processor you could be interested to use the AOLC(AMD Optimizing CPU Libraries) libraries: https://www.amd.com/fr/developer/aocl.html

Run apt-get to update the package list

apt-get -yqq update 

Install compilers, and all necessary libraries to compile Yambo:

sudo apt-get install build-essential make gcc g++ gfortran  openmpi-bin openmpi-common libopenmpi-dev intel-mkl libxc9 libxc-dev intel-mkl libscalapack-openmpi-dev libhdf5-dev libhdf5-openmpi-dev slepc-dev petsc-dev libmkl-blacs-openmpi-lp64 libmkl-scalapack-lp64

export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/lib/x86_64-linux-gnu/"
export MKLROOT="/usr/"

download lastest Yambo release, in this case the 5.3:

wget https://github.com/yambo-code/yambo/archive/5.3.tar.gz -O yambo-5.3.tar.gz 

decompress the file

tar zxfv yambo-5.3.tar.gz && cd yambo-5.3 

configure Yambo

./configure --enable-open-mp --enable-par-linalg --enable-memory-profile --with-scalapack-libs="-lmkl_scalapack_lp64" --with-blacs-libs="-lmkl_blacs_openmpi_lp64" --enable-slepc-linalg --with-slepc-libs="-lslepc" --with-slepc-includedir=/usr/include/slepc/  --with-petsc-libs="-lpetsc" --with-petsc-includedir=/usr/include/petsc/ --with-libxc-libdir=/usr/lib/x86_64-linux-gnu/ --with-libxc-includedir=/usr/include/

compile the code:

 make -j4 core

where -j4 means that the code is compiled in parallel on 4 cores The compilation was successful if there are the yambo executables in the bin/ directory.

From now the instructions are optional but suggested! You may need sudo privileges to install Yambo in a system directory, otherwise install it in your home space.

Create a folder to install code and libraries:

mkdir -p /usr/local/yambo-5.3/lib 

copy code and libraries in Yambo folder:

cp -r bin /home/username/local/yambo-5.3/ 
cp -r lib/external/*/*/lib/*.* /home/username/local/yambo-5.3/lib/ 
cp -r lib/external/*/*/v4/serial/lib/*.* /home/username/local/yambo-5.3/lib/ 
cp -r lib/external/*/*/include/*.* /home/username/local/yambo-5.3/include/ 
cp -r lib/external/*/*/v4/serial/include/*.* /home/username/local/yambo-5.3/include/ 

you can remove the tar.gz file and the Yambo folder (optional):

 cp ..
 rm -rf yambo-5.3 yambo-5.3.tar.gz

set the path to the Yambo bin folder, for tcsh/csh:

setenv PATH=/home/username/local/yambo-5.3/bin:$PATH 
setenv LD_LIBRARY_PATH=/home/username/local/yambo-5.3/lib:$LD_LIBRARY_PATH

or in bash:

export PATH=/usr/local/yambo-5.3/bin:$PATH 
export LD_LIBRARY_PATH=/usr/local/yambo-5.3/lib:$LD_LIBRARY_PATH

you are ready to use Yambo!!!!

Optional for developers

you can copy also the include files:

mkdir -p /usr/local/yambo-5.3/include
cp -r lib/external/*/*/include/*.* /usr/local/yambo-5.3/include/ 
cp -r lib/external/*/*/v4/serial/include/*.* /usr/local/yambo-5.3/include/  

and can add to the configure the following lines:

export YAMBO_LIBS=/usr/local/yambo-5.3

and use the following options in the configure:

--with-iotk-path="${YAMBO_LIBS}"  --with-netcdf-path="${YAMBO_LIBS}" --with-netcdff-path="${YAMBO_LIBS}" 

so the next time you recompile yambo from scrach it will not recompile the libraries.