PIMD-suite-debian.def

Bootstrap: docker
From: debian:latest

%labels
    Author k0syam
    Version v0.0.1

%files
    # bind the files

%environment
    export LISTEN_PORT=12345
    export LC_ALL=C
    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib

%post
    apt update -y
    apt upgrade -y
    apt install -y build-essential libopenblas-dev libblas-dev liblapack-dev liblapack3 gfortran libglfw3-dev libglew-dev
    apt install -y libopenmpi-dev openmpi-bin
    apt install -y libssl-dev git wget zip unzip
    cd /opt
    mkdir PIMD
    cd PIMD
    wget https://ccse.jaea.go.jp/software/PIMD/download/pimd.2.3.0.tar
    tar xvfz pimd.2.3.0.tar
    mkdir compile
    cp source/* compile/
    cd compile
    sed -i -e 's/-framework Accelerate/ -lopenblas -llapack/g' ./makefile
    sed -i -e 's/QE =/QE = -Dqe/g' ./makefile
    sed -i -e 's/-lqe -L. -lfftw3/-lqe/g' ./makefile
    make common_variables.o
    cd /opt/PIMD/lib/qe/
    wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
    unzip qe-6.2.1.zip
    patch -p0 < qe-6.2.1_to_pimdlib.patch
    cd /opt/PIMD/lib/qe/q-e-qe-6.2.1
    ./configure
    cp /opt/PIMD/compile/common_variables.mod ./Modules/
    cp /opt/PIMD/compile/common_variables.mod ./PW/src/
    cp -p ../Makefile_libqe_pwsrc ./PW/src/Makefile 
    cp -p ../Makefile_libqe_modules ./Modules/Makefile
    make -i -k pw
    cd ./Modules
    make
    cd ../PW/src
    make
    make default
    # cd /opt/PIMD/compile/
    # make veryclean
    # make
    cd /opt
    wget https://www.materialscloud.org/discover/data/discover/sssp/downloads/SSSP_efficiency_pseudos.tar.gz
    tar xzvf SSSP_efficiency_pseudos.tar.gz
    mv SSSP_efficiency_pseudos/ /opt/PIMD/lib/qe/pseudo/
    cd /opt/PIMD/lib/aenet/
    wget http://ann.atomistic.net/files/aenet-2.0.3.tar.bz2
    tar xvf aenet-2.0.3.tar.bz2
    cp -r aenet-2.0.3/src ./
    cp -r aenet-2.0.3/lib ./
    cd lib/
    make
    cp liblbfgsb.a ../../
    cd /opt/PIMD/lib/aenet/
    cp -r src src_modified
    patch -u -p1 -d src_modified < src.patch
    cd src_modified/
    make -f makefiles/Makefile.gfortran_openblas_mpi lib
    cp libaenet.a ../../
    cd /opt/PIMD/compile/
    sed -i -e 's/AENET =/AENET = -Daenet/g' ./makefile
    make veryclean
    make


%runscript
    # run the example
    cp -r /opt/PIMD/examples/SiO2/qe_md ./
    cd qe_md
    sed -i -e 's/..\/..\/..\/lib\/qe\/pseudo\//\/opt\/PIMD\/lib\/qe\/pseudo\//g' ./qe.dat
    sed -i -e 's/Si.pz-vbc.UPF/Si.pbe-n-rrkjus_psl.1.0.0.UPF/g' ./qe.dat
    sed -i -e 's/O.pz-kjpaw.UPF/O.pbe-n-kjpaw_psl.0.1.UPF/g' ./qe.dat
    /opt/PIMD/compile/pimd.mpi.x

%help
    This is a container for using PIMD, Quantum Espresso and aenet, which is the molecular dynamics simulator with neural net potentials.