Toolchain: Add Dockerfile.cuda

tools/toolchain/Dockerfile.cuda

@@ -0,0 +1,78 @@
+FROM nvidia/cuda:11.3.1-devel-ubuntu20.04
+
+# author: Ole Schuett
+
+# Installs toolchain with CUDA.
+# WARNING: The resulting image will violate the GPL and must not be distributed.
+
+# Setup CUDA environment.
+ENV CUDA_PATH /usr/local/cuda
+ENV LD_LIBRARY_PATH /usr/local/cuda/lib64
+
+# install Ubuntu packages.
+COPY ./install_requirements_ubuntu.sh .
+RUN ./install_requirements_ubuntu.sh
+
+# Install some more Ubuntu packages.
+RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
+    gfortran                                                          \
+    mpich                                                             \
+    libmpich-dev                                                      \
+   && rm -rf /var/lib/apt/lists/*
+
+# Build toolchain.
+WORKDIR /opt/cp2k-toolchain
+RUN mkdir scripts
+COPY ./scripts/VERSION \
+     ./scripts/parse_if.py \
+     ./scripts/tool_kit.sh \
+     ./scripts/common_vars.sh \
+     ./scripts/signal_trap.sh \
+     ./scripts/get_openblas_arch.sh \
+     ./scripts/
+
+# Dry-run leaves behind config files for the followup install scripts.
+# This breaks up the lengthy installation into smaller docker build steps.
+ARG GPU_VERSION
+ARG LIBINT_LMAX=5
+COPY ./install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh  \
+    --mpi-mode=mpich             \
+    --libint-lmax=${LIBINT_LMAX} \
+    --enable-cuda=yes            \
+    --gpu-ver=${GPU_VERSION}     \
+    --dry-run
+
+COPY ./scripts/stage0/ ./scripts/stage0/
+RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
+
+COPY ./scripts/stage1/ ./scripts/stage1/
+RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
+
+COPY ./scripts/stage2/ ./scripts/stage2/
+RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
+
+COPY ./scripts/stage3/ ./scripts/stage3/
+RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
+
+COPY ./scripts/stage4/ ./scripts/stage4/
+RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
+
+COPY ./scripts/stage5/ ./scripts/stage5/
+RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
+
+COPY ./scripts/stage6/ ./scripts/stage6/
+RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
+
+COPY ./scripts/stage7/ ./scripts/stage7/
+RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
+
+COPY ./scripts/stage8/ ./scripts/stage8/
+RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
+
+COPY ./scripts/arch_base.tmpl \
+     ./scripts/generate_arch_files.sh \
+     ./scripts/
+RUN ./scripts/generate_arch_files.sh && rm -rf ./build
+
+#EOF