inj_orca.def

Bootstrap: docker
From: ubuntu:22.04
Stage: devel

%arguments
    NPJ=4

%files
    orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz /opt
    libxc.patch /opt

%post
    # update packages
    cd /opt
    apt update && apt install -y git build-essential cmake xz-utils wget python3

    # download openmpi and libxc
    wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.gz
    git clone https://gitlab.com/libxc/libxc.git -b 5.1.1

    # install orca
    mkdir orca && mkdir orcabin && tar xf orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz -C orca --strip-components 1

    # install openmpi
    tar xf openmpi-4.1.1.tar.gz
    cd openmpi-4.1.1
    ./configure --prefix /opt/openmpi && make -j {{ NPJ }} && make install
    echo "plm_rsh_agent = " >> /opt/openmpi/etc/openmpi-mca-params.conf

    # install libxc
    cd /opt/libxc
    patch src/functionals.c ../libxc.patch
    cmake . -Bbuild -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=/opt
    cmake --build build --parallel {{ NPJ }}
    cmake --install build


Bootstrap: docker
From: ubuntu:22.04
Stage: final

%files from devel
  /opt/orca /opt
  /opt/orcabin /opt
  /opt/lib /opt
  /opt/openmpi /opt

%environment
    export PATH=/opt/orca:/opt/openmpi/bin:$PATH
    export LD_LIBRARY_PATH=/opt/orca:/opt/openmpi/lib:$LD_LIBRARY_PATH
    export LD_PRELOAD=/opt/lib/libxc.so

%labels
    Author losev.tim.v@gmail.com
    Version v1.0.0

%help
    This is a container used to run ORCA with injection custom Libxc that uses M06-2X
    parameters from external files XC_HYB_MGGA_X_M06_2X.params and XC_MGGA_C_M06_2X.params.