Add Ubuntu 22.04 AMD ROCm container

Author: rbberger

.github/workflows/continuous-integration-workflow.yml

@@ -13,6 +13,7 @@ jobs:
       matrix:
         config:
           - {tag: 'ubuntu22.04', dockerfile: 'docker/ubuntu22.04.dockerfile'}
+          - {tag: 'ubuntu22.04_amd_rocm', dockerfile: 'docker/ubuntu22.04_amd_rocm.dockerfile'}
           - {tag: 'fedora38_mingw', dockerfile: 'docker/fedora38_mingw.dockerfile'}
     runs-on: ubuntu-latest
     steps:

docker/ubuntu22.04_amd_rocm.dockerfile

@@ -0,0 +1,114 @@
+FROM ubuntu:22.04
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+RUN apt-get update && \
+    apt-get upgrade --no-install-recommends -y && \
+    apt-get install -y --no-install-recommends curl wget gnupg ca-certificates && \
+    rm -rf /var/lib/apt/lists/*
+
+
+###########################################################################
+# ROCm 5.7.1
+###########################################################################
+RUN apt-get update && \
+    wget https://repo.radeon.com/amdgpu-install/5.7.1/ubuntu/jammy/amdgpu-install_5.7.50701-1_all.deb && \
+    apt-get install -y ./amdgpu-install_5.7.50701-1_all.deb && \
+    apt-get install --no-install-recommends -y \
+        kmod \
+        file \
+        sudo \
+        libelf1 \
+        build-essential && \
+    amdgpu-install --usecase=rocm --no-dkms -y && \
+    rm -rf /var/lib/apt/lists/*
+
+ENV PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin
+RUN echo -e '/opt/rocm/lib\n/opt/rocm/lib64\n' > /etc/ld.so.conf.d/rocm.conf && ldconfig
+
+RUN apt-get update && \
+    apt-get install --no-install-recommends -y software-properties-common gpg gpg-agent && \
+    add-apt-repository ppa:openkim/latest -y && \
+    apt-get update && \
+    apt-get upgrade --no-install-recommends -y && \
+    apt-get install --no-install-recommends -y \
+        bc \
+        build-essential \
+        ccache \
+        clang \
+        clang-format \
+        cmake \
+        cmake-curses-gui \
+        curl \
+        g++ \
+        gcc \
+        gfortran \
+        git \
+        hdf5-tools \
+        less \
+        libblas-dev \
+        libeigen3-dev \
+        libenchant-2-dev \
+        libfftw3-dev \
+        libgsl-dev \
+        libhdf5-serial-dev \
+        libhwloc-dev \
+        libjpeg-dev \
+        liblapack-dev \
+        libnetcdf-dev \
+        libomp-dev \
+        libopenblas-dev \
+        libnuma-dev \
+        libpng-dev \
+        libproj-dev \
+        libreadline-dev \
+        libvtk9-dev \
+        libyaml-dev \
+        libzstd-dev \
+        make \
+        mpi-default-bin \
+        mpi-default-dev \
+        ninja-build \
+        python3-dev \
+        python3-pip \
+        python3-pkg-resources \
+        python3-setuptools \
+        python3-venv \
+        python-is-python3 \
+        rsync \
+        ssh \
+        vim-nox \
+        voro++-dev \
+        wget \
+        xxd \
+        valgrind \
+        gdb \
+        zstd \
+        libyaml-cpp-dev \
+        libkim-api-dev \
+        openkim-models && \
+    rm -rf /var/lib/apt/lists/*
+
+###########################################################################
+# Plumed
+###########################################################################
+
+ENV PLUMED_PKG_VERSION=2.8.2
+
+RUN mkdir plumed && \
+    cd plumed && \
+    curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${PLUMED_PKG_VERSION}/plumed-src-${PLUMED_PKG_VERSION}.tgz && \
+    tar -xzf plumed.tar.gz && \
+    cd plumed-${PLUMED_PKG_VERSION} && \
+    ./configure --disable-doc --prefix=/usr && \
+    make && \
+    make install && \
+    cd ../../ && \
+    rm -rvf plumed
+
+ENV LC_ALL=C
+ENV PATH=/usr/lib/ccache:$PATH
+# tell OpenMPI to not try using Infiniband
+ENV OMPI_MCA_btl="^openib"
+# do not warn about unused components as this messes up testing
+ENV OMPI_MCA_btl_base_warn_component_unused="0"