Install Yambo on Ubuntu/LinuxMint

Here we can find the instruction to install Yambo 5.0 on a standard machine with a Ubuntu/LinuxMint distribution.

We suppose you have root permission on your machine to install all the required packages.

Run apt-get to update the package list

apt-get -yqq update 

Install compilers, python, mkl, and all necessary libraries to compile Yambo:

apt-get -yqq install --no-install-recommends build-essential ca-certificates curl file \
       make gcc g++ gfortran git gnupg2 iproute2 lmod \
       locales lua-posix python3 python3-pip python3-setuptools \
       tcl unzip m4 wget git zlib1g-dev ssh \

libmkl-gf-lp64 libmkl-gnu-thread libmkl-avx libmkl-avx2 libmkl-avx512 libmkl-core libmkl-def libmkl-dev libmkl-gf-ilp64 \

Removed downloaded packages and set language:

apt-get clean \
locale-gen en_US.UTF-8 

WORKDIR /tmpdir

1. 1. 1. YAMBO ###

ARG yambo_version=5.0.0 RUN wget https://github.com/yambo-code/yambo/archive/${yambo_version}.tar.gz -O yambo-${yambo_version}.tar.gz \

&& tar zxf yambo-${yambo_version}.tar.gz && cd yambo-${yambo_version} \
&& ./configure --disable-mpi --enable-open-mp --enable-msgs-comps --enable-time-profile --enable-memory-profile \
   --with-blas-libs="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
   --with-lapack-libs="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
&& make -j4 yambo && make -j4 interfaces && make -j4 ypp \
&& mkdir -p /usr/local/yambo-${yambo_version}/lib \
&& cp -r bin /usr/local/yambo-${yambo_version}/. \
&& cp -r lib/external/*/*/lib/*.* /usr/local/yambo-${yambo_version}/lib/. \
&& cp -r lib/external/*/*/v4/serial/lib/*.* /usr/local/yambo-${yambo_version}/lib/. \
&& cd .. && rm -rf yambo-${yambo_version} yambo-${yambo_version}.tar.gz

ENV PATH=/usr/local/yambo-${yambo_version}/bin:$PATH \

   LD_LIBRARY_PATH=/usr/local/yambo-${yambo_version}/lib:$LD_LIBRARY_PATH