mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
Replace old spack-based testers with new ones (use make_cp2k.sh)
This commit is contained in:
Matthias Krack
parent
80da8b86e6
commit
9dd2f63cea
12 changed files with 91 additions and 758 deletions
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@ -318,20 +318,4 @@ timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_asan-psmp_report.txt
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# ==============================================================================
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[make-cp2k-psmp]
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sortkey: 2000
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name: make_cp2k (psmp)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_make-cp2k-psmp_report.txt
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[make-cp2k-ssmp]
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sortkey: 2010
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name: make_cp2k (ssmp)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_make-cp2k-ssmp_report.txt
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#EOF
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# EOF
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@ -1,52 +0,0 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.make_cp2k_openmpi-psmp ../../
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#
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FROM "ubuntu:24.04"
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++-13 \
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gcc-13 \
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gfortran-13 \
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git \
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gnupg \
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libssh-dev \
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libssl-dev \
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libtool \
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libtool-bin \
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lsb-release \
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make \
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ninja-build \
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patch \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin
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RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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WORKDIR /opt
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COPY . cp2k/
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi openmpi -t \"\""
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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@ -1,52 +0,0 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.make_cp2k_psmp ../../
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#
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FROM "ubuntu:24.04"
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++-13 \
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gcc-13 \
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gfortran-13 \
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git \
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gnupg \
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libssh-dev \
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libssl-dev \
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libtool \
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libtool-bin \
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lsb-release \
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make \
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ninja-build \
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patch \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin
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RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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WORKDIR /opt
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COPY . cp2k/
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich -t \"\""
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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@ -1,52 +0,0 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.make_cp2k_psmp-4x2 ../../
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#
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FROM "ubuntu:24.04"
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++-13 \
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gcc-13 \
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gfortran-13 \
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git \
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gnupg \
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libssh-dev \
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libssl-dev \
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libtool \
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libtool-bin \
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lsb-release \
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make \
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ninja-build \
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patch \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin
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RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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WORKDIR /opt
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COPY . cp2k/
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich -t \"--mpiranks=4 --ompthreads=2\""
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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@ -1,52 +0,0 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.make_cp2k_psmp-gcc10 ../../
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#
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FROM "ubuntu:24.04"
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++-10 \
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gcc-10 \
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gfortran-10 \
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git \
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gnupg \
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libssh-dev \
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libssl-dev \
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libtool \
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libtool-bin \
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lsb-release \
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make \
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ninja-build \
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patch \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin
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RUN ln -sf /usr/bin/gcc-10 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-10 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-10 /usr/local/bin/gfortran
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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WORKDIR /opt
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COPY . cp2k/
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich -t \"\""
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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@ -1,52 +0,0 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.make_cp2k_ssmp ../../
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#
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FROM "ubuntu:24.04"
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++-13 \
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gcc-13 \
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gfortran-13 \
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git \
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gnupg \
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libssh-dev \
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libssl-dev \
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libtool \
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libtool-bin \
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lsb-release \
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make \
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ninja-build \
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patch \
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pkgconf \
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python3 \
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python3-dev \
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python3-pip \
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python3-venv \
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unzip \
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wget \
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xxd \
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xz-utils \
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create links in /usr/local/bin to overrule links in /usr/bin
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RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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WORKDIR /opt
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COPY . cp2k/
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WORKDIR /opt/cp2k
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ssmp -mpi no -t \"\""
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WORKDIR /mnt
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ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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@ -3,16 +3,15 @@
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_openmpi-psmp ../../
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#
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FROM ubuntu:24.04
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FROM "ubuntu:24.04"
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# Install packages required to build the CP2K dependencies with Spack
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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bzip2 \
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ca-certificates \
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cmake \
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g++ \
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gcc \
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gfortran \
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g++-13 \
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gcc-13 \
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gfortran-13 \
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git \
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gnupg \
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libssh-dev \
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@ -32,91 +31,25 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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wget \
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xxd \
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xz-utils \
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zstd && rm -rf /var/lib/apt/lists/*
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zstd \
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&& rm -rf /var/lib/apt/lists/*
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# Create and activate a virtual environment for Python packages
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RUN python3 -m venv /opt/venv
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ENV PATH="/opt/venv/bin:${PATH}"
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RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
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# Create links in /usr/local/bin to override tbe links in /usr/bin
|
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RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
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ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
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ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
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# Retrieve the number of available CPU cores
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ARG NUM_PROCS
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ENV NUM_PROCS=${NUM_PROCS:-32}
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# Install Spack and Spack packages
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WORKDIR /root/spack
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ARG SPACK_VERSION
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ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
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ARG SPACK_PACKAGES_VERSION
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ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
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ARG SPACK_REPO=https://github.com/spack/spack
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ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
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ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
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ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
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RUN mkdir -p ${SPACK_ROOT} \
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&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
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&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
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&& mkdir -p ${SPACK_PACKAGES_ROOT} \
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&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
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&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
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ENV PATH="${SPACK_ROOT}/bin:${PATH}"
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# Add Spack packages builtin repository
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RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
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# Find all compilers
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RUN spack compiler find
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# Find all external packages
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RUN spack external find --all --not-buildable
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# Add local Spack cache
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ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
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COPY ./tools/docker/scripts/setup_spack_cache.sh ./
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RUN ./setup_spack_cache.sh
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# Copy Spack configuration and build recipes
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ARG CP2K_VERSION
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ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
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COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
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RUN sed -E -e '/\s*-\s+"mpich@/ s/^ /#/' \
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-E -e '/\s*#\s*-\s+"openmpi@/ s/#/ /' \
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-E -e '/\s*-\s+mpich/ s/mpich$/openmpi/' \
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-i cp2k_deps_${CP2K_VERSION}.yaml
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COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
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RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
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RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
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spack -e myenv repo list
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# Copy CP2K repository into container
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WORKDIR /opt
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COPY . cp2k/
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# Install CP2K dependencies via Spack
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RUN spack -e myenv concretize -f
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RUN spack -e myenv env depfile -o spack_makefile
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RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
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# Install CP2K sources.
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# Build and install CP2K
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WORKDIR /opt/cp2k
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COPY ./src ./src
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COPY ./data ./data
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi openmpi -t \"\""
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# Compile CP2K.
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COPY ./tools/docker/scripts/build_cp2k.sh .
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RUN ./build_cp2k.sh spack psmp
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# Run regression tests.
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ARG TESTOPTS=""
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COPY ./tests ./tests
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COPY ./tools/docker/scripts/test_regtest.sh ./
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||||
RUN /bin/bash -o pipefail -c " \
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TESTOPTS='${TESTOPTS}' \
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./test_regtest.sh spack psmp |& tee report.log && \
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rm -rf regtesting"
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||||
|
||||
# Output the report if the image is old and was therefore pulled from the build cache.
|
||||
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
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||||
ENTRYPOINT []
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||||
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||||
#EOF
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||||
# Finalise container build
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||||
WORKDIR /mnt
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||||
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
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CMD ["cp2k", "--help"]
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|
|
|
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|
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@ -3,16 +3,15 @@
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# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_psmp ../../
|
||||
#
|
||||
|
||||
FROM ubuntu:24.04
|
||||
FROM "ubuntu:24.04"
|
||||
|
||||
# Install packages required to build the CP2K dependencies with Spack
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
bzip2 \
|
||||
ca-certificates \
|
||||
cmake \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
g++-13 \
|
||||
gcc-13 \
|
||||
gfortran-13 \
|
||||
git \
|
||||
gnupg \
|
||||
libssh-dev \
|
||||
|
|
@ -32,88 +31,25 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
wget \
|
||||
xxd \
|
||||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
zstd \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
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||||
ENV PATH="/opt/venv/bin:${PATH}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
# Create links in /usr/local/bin to override tbe links in /usr/bin
|
||||
RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
|
||||
ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
|
||||
ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
# Install Spack and Spack packages
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
|
||||
ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
|
||||
RUN mkdir -p ${SPACK_ROOT} \
|
||||
&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
|
||||
&& mkdir -p ${SPACK_PACKAGES_ROOT} \
|
||||
&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
|
||||
|
||||
ENV PATH="${SPACK_ROOT}/bin:${PATH}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
||||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
|
||||
# Copy CP2K repository into container
|
||||
WORKDIR /opt
|
||||
COPY . cp2k/
|
||||
|
||||
COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
RUN spack -e myenv env depfile -o spack_makefile
|
||||
RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
|
||||
|
||||
# Install CP2K sources.
|
||||
# Build and install CP2K
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./data ./data
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich -t \"\""
|
||||
|
||||
# Compile CP2K.
|
||||
COPY ./tools/docker/scripts/build_cp2k.sh .
|
||||
RUN ./build_cp2k.sh spack psmp
|
||||
|
||||
# Run regression tests.
|
||||
ARG TESTOPTS=""
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/docker/scripts/test_regtest.sh ./
|
||||
RUN /bin/bash -o pipefail -c " \
|
||||
TESTOPTS='${TESTOPTS}' \
|
||||
./test_regtest.sh spack psmp |& tee report.log && \
|
||||
rm -rf regtesting"
|
||||
|
||||
# Output the report if the image is old and was therefore pulled from the build cache.
|
||||
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
|
||||
ENTRYPOINT []
|
||||
|
||||
#EOF
|
||||
# Finalise container build
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
|
|
|||
|
|
@ -3,16 +3,15 @@
|
|||
# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_psmp-4x2 ../../
|
||||
#
|
||||
|
||||
FROM ubuntu:24.04
|
||||
FROM "ubuntu:24.04"
|
||||
|
||||
# Install packages required to build the CP2K dependencies with Spack
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
bzip2 \
|
||||
ca-certificates \
|
||||
cmake \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
g++-13 \
|
||||
gcc-13 \
|
||||
gfortran-13 \
|
||||
git \
|
||||
gnupg \
|
||||
libssh-dev \
|
||||
|
|
@ -32,88 +31,25 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
wget \
|
||||
xxd \
|
||||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
zstd \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
|
||||
ENV PATH="/opt/venv/bin:${PATH}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
# Create links in /usr/local/bin to override tbe links in /usr/bin
|
||||
RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
|
||||
ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
|
||||
ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
# Install Spack and Spack packages
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
|
||||
ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
|
||||
RUN mkdir -p ${SPACK_ROOT} \
|
||||
&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
|
||||
&& mkdir -p ${SPACK_PACKAGES_ROOT} \
|
||||
&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
|
||||
|
||||
ENV PATH="${SPACK_ROOT}/bin:${PATH}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
||||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
|
||||
# Copy CP2K repository into container
|
||||
WORKDIR /opt
|
||||
COPY . cp2k/
|
||||
|
||||
COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
RUN spack -e myenv env depfile -o spack_makefile
|
||||
RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
|
||||
|
||||
# Install CP2K sources.
|
||||
# Build and install CP2K
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./data ./data
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich -t \"--mpiranks=4 --ompthreads=2\""
|
||||
|
||||
# Compile CP2K.
|
||||
COPY ./tools/docker/scripts/build_cp2k.sh .
|
||||
RUN ./build_cp2k.sh spack psmp
|
||||
|
||||
# Run regression tests.
|
||||
ARG TESTOPTS="--mpiranks=4 --ompthreads=2"
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/docker/scripts/test_regtest.sh ./
|
||||
RUN /bin/bash -o pipefail -c " \
|
||||
TESTOPTS='${TESTOPTS}' \
|
||||
./test_regtest.sh spack psmp |& tee report.log && \
|
||||
rm -rf regtesting"
|
||||
|
||||
# Output the report if the image is old and was therefore pulled from the build cache.
|
||||
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
|
||||
ENTRYPOINT []
|
||||
|
||||
#EOF
|
||||
# Finalise container build
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
|
|
|||
|
|
@ -3,16 +3,15 @@
|
|||
# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_ssmp ../../
|
||||
#
|
||||
|
||||
FROM ubuntu:24.04
|
||||
FROM "ubuntu:24.04"
|
||||
|
||||
# Install packages required to build the CP2K dependencies with Spack
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
bzip2 \
|
||||
ca-certificates \
|
||||
cmake \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
g++-13 \
|
||||
gcc-13 \
|
||||
gfortran-13 \
|
||||
git \
|
||||
gnupg \
|
||||
libssh-dev \
|
||||
|
|
@ -32,88 +31,25 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
wget \
|
||||
xxd \
|
||||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
zstd \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
|
||||
ENV PATH="/opt/venv/bin:${PATH}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
# Create links in /usr/local/bin to override tbe links in /usr/bin
|
||||
RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && \
|
||||
ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && \
|
||||
ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
# Install Spack and Spack packages
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
|
||||
ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
|
||||
RUN mkdir -p ${SPACK_ROOT} \
|
||||
&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
|
||||
&& mkdir -p ${SPACK_PACKAGES_ROOT} \
|
||||
&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
|
||||
|
||||
ENV PATH="${SPACK_ROOT}/bin:${PATH}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
||||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${CP2K_VERSION:-ssmp}
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
|
||||
# Copy CP2K repository into container
|
||||
WORKDIR /opt
|
||||
COPY . cp2k/
|
||||
|
||||
COPY ./tools/spack/spack_repo/cp2k_dev ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
RUN spack -e myenv env depfile -o spack_makefile
|
||||
RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
|
||||
|
||||
# Install CP2K sources.
|
||||
# Build and install CP2K
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./data ./data
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv ssmp -mpi no -t \"\""
|
||||
|
||||
# Compile CP2K.
|
||||
COPY ./tools/docker/scripts/build_cp2k.sh .
|
||||
RUN ./build_cp2k.sh spack ssmp
|
||||
|
||||
# Run regression tests.
|
||||
ARG TESTOPTS=""
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/docker/scripts/test_regtest.sh ./
|
||||
RUN /bin/bash -o pipefail -c " \
|
||||
TESTOPTS='${TESTOPTS}' \
|
||||
./test_regtest.sh spack ssmp |& tee report.log && \
|
||||
rm -rf regtesting"
|
||||
|
||||
# Output the report if the image is old and was therefore pulled from the build cache.
|
||||
CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
|
||||
ENTRYPOINT []
|
||||
|
||||
#EOF
|
||||
# Finalise container build
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
|
|
|||
|
|
@ -98,22 +98,6 @@ nodepools: pool-main
|
|||
build_path: /
|
||||
dockerfile: /tools/docker/Dockerfile.test_spack_openmpi-psmp
|
||||
|
||||
[make-cp2k-psmp]
|
||||
display_name: make_cp2k (psmp)
|
||||
tags: daily
|
||||
cpu: 32
|
||||
nodepools: pool-main
|
||||
build_path: /
|
||||
dockerfile: /tools/docker/Dockerfile.make_cp2k_psmp
|
||||
|
||||
[make-cp2k-ssmp]
|
||||
display_name: make_cp2k (ssmp)
|
||||
tags: daily
|
||||
cpu: 32
|
||||
nodepools: pool-main
|
||||
build_path: /
|
||||
dockerfile: /tools/docker/Dockerfile.make_cp2k_ssmp
|
||||
|
||||
[conventions]
|
||||
display_name: Conventions
|
||||
tags: daily
|
||||
|
|
|
|||
|
|
@ -53,38 +53,23 @@ def main() -> None:
|
|||
f.write(install_deps_ubuntu())
|
||||
f.write(regtest("minimal", "ssmp"))
|
||||
|
||||
with OutputFile(f"Dockerfile.make_cp2k_psmp", args.check) as f:
|
||||
f.write(install_make_cp2k("psmp", mpi_mode="mpich"))
|
||||
|
||||
with OutputFile(f"Dockerfile.make_cp2k_psmp-gcc10", args.check) as f:
|
||||
f.write(install_make_cp2k("psmp", mpi_mode="mpich", gcc_version=10))
|
||||
|
||||
with OutputFile(f"Dockerfile.make_cp2k_psmp-4x2", args.check) as f:
|
||||
testopts = f"--mpiranks=4 --ompthreads=2"
|
||||
f.write(install_make_cp2k("psmp", mpi_mode="mpich", testopts=testopts))
|
||||
|
||||
with OutputFile(f"Dockerfile.make_cp2k_openmpi-psmp", args.check) as f:
|
||||
f.write(install_make_cp2k("psmp", mpi_mode="openmpi"))
|
||||
|
||||
with OutputFile(f"Dockerfile.make_cp2k_ssmp", args.check) as f:
|
||||
f.write(install_make_cp2k("ssmp", mpi_mode="no"))
|
||||
|
||||
# Spack/CMake based testers
|
||||
with OutputFile(f"Dockerfile.test_spack_psmp", args.check) as f:
|
||||
f.write(install_deps_spack("psmp", mpi_mode="mpich"))
|
||||
f.write(regtest("spack", "psmp"))
|
||||
f.write(install_cp2k_spack("psmp", mpi_mode="mpich"))
|
||||
|
||||
with OutputFile(f"Dockerfile.test_spack_psmp-gcc10", args.check) as f:
|
||||
f.write(install_cp2k_spack("psmp", mpi_mode="mpich", gcc_version=10))
|
||||
|
||||
with OutputFile(f"Dockerfile.test_spack_psmp-4x2", args.check) as f:
|
||||
testopts = f"--mpiranks=4 --ompthreads=2"
|
||||
f.write(install_deps_spack("psmp", mpi_mode="mpich"))
|
||||
f.write(regtest("spack", "psmp", testopts=testopts))
|
||||
f.write(install_cp2k_spack("psmp", mpi_mode="mpich", testopts=testopts))
|
||||
|
||||
with OutputFile(f"Dockerfile.test_spack_openmpi-psmp", args.check) as f:
|
||||
f.write(install_deps_spack("psmp", mpi_mode="openmpi"))
|
||||
f.write(regtest("spack", "psmp"))
|
||||
f.write(install_cp2k_spack("psmp", mpi_mode="openmpi"))
|
||||
|
||||
with OutputFile(f"Dockerfile.test_spack_ssmp", args.check) as f:
|
||||
f.write(install_deps_spack("ssmp", mpi_mode="no"))
|
||||
f.write(regtest("spack", "ssmp"))
|
||||
f.write(install_cp2k_spack("ssmp", mpi_mode="no"))
|
||||
# End Spack/CMake based tester
|
||||
|
||||
with OutputFile(f"Dockerfile.test_asan-psmp", args.check) as f:
|
||||
f.write(install_deps_toolchain())
|
||||
|
|
@ -570,111 +555,7 @@ RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build
|
|||
|
||||
|
||||
# ======================================================================================
|
||||
def install_deps_spack(version: str, mpi_mode: str) -> str:
|
||||
output = rf"""
|
||||
FROM ubuntu:24.04
|
||||
|
||||
# Install packages required to build the CP2K dependencies with Spack
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
bzip2 \
|
||||
ca-certificates \
|
||||
cmake \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
git \
|
||||
gnupg \
|
||||
libssh-dev \
|
||||
libssl-dev \
|
||||
libtool \
|
||||
libtool-bin \
|
||||
lsb-release \
|
||||
make \
|
||||
ninja-build \
|
||||
patch \
|
||||
pkgconf \
|
||||
python3 \
|
||||
python3-dev \
|
||||
python3-pip \
|
||||
python3-venv \
|
||||
unzip \
|
||||
wget \
|
||||
xxd \
|
||||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
|
||||
ENV PATH="/opt/venv/bin:${{PATH}}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${{NUM_PROCS:-32}}
|
||||
|
||||
# Install Spack and Spack packages
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${{SPACK_VERSION:-1.1.0}}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${{SPACK_PACKAGES_VERSION:-2025.11.0}}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-${{SPACK_VERSION}}
|
||||
ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${{SPACK_PACKAGES_VERSION}}
|
||||
RUN mkdir -p ${{SPACK_ROOT}} \
|
||||
&& wget -q ${{SPACK_REPO}}/archive/v${{SPACK_VERSION}}.tar.gz \
|
||||
&& tar -xzf v${{SPACK_VERSION}}.tar.gz -C /opt && rm -f v${{SPACK_VERSION}}.tar.gz \
|
||||
&& mkdir -p ${{SPACK_PACKAGES_ROOT}} \
|
||||
&& wget -q ${{SPACK_PACKAGES_REPO}}/archive/v${{SPACK_PACKAGES_VERSION}}.tar.gz \
|
||||
&& tar -xzf v${{SPACK_PACKAGES_VERSION}}.tar.gz -C /opt && rm -f v${{SPACK_PACKAGES_VERSION}}.tar.gz
|
||||
|
||||
ENV PATH="${{SPACK_ROOT}}/bin:${{PATH}}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
||||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${{CP2K_VERSION:-{version}}}
|
||||
COPY ./tools/spack/cp2k_deps_${{CP2K_VERSION}}.yaml ./
|
||||
"""
|
||||
|
||||
if mpi_mode == "openmpi":
|
||||
output += rf"""
|
||||
RUN sed -E -e '/\s*-\s+"mpich@/ s/^ /#/' \
|
||||
-E -e '/\s*#\s*-\s+"openmpi@/ s/#/ /' \
|
||||
-E -e '/\s*-\s+mpich/ s/mpich$/openmpi/' \
|
||||
-i cp2k_deps_${{CP2K_VERSION}}.yaml
|
||||
""".strip()
|
||||
|
||||
output += rf"""
|
||||
COPY ./tools/spack/spack_repo/cp2k_dev ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack repo add --scope site ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/cp2k_dev/
|
||||
RUN spack env create myenv cp2k_deps_${{CP2K_VERSION}}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
RUN spack -e myenv env depfile -o spack_makefile
|
||||
RUN make -j${{NUM_PROCS}} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
|
||||
"""
|
||||
return output
|
||||
|
||||
|
||||
# ======================================================================================
|
||||
def install_make_cp2k(
|
||||
def install_cp2k_spack(
|
||||
version: str,
|
||||
mpi_mode: str,
|
||||
gcc_version: int = 13,
|
||||
|
|
@ -712,19 +593,22 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
zstd \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create links in /usr/local/bin to overrule links in /usr/bin
|
||||
# Create links in /usr/local/bin to override tbe links in /usr/bin
|
||||
RUN ln -sf /usr/bin/gcc-{gcc_version} /usr/local/bin/gcc && \
|
||||
ln -sf /usr/bin/g++-{gcc_version} /usr/local/bin/g++ && \
|
||||
ln -sf /usr/bin/gfortran-{gcc_version} /usr/local/bin/gfortran
|
||||
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
|
||||
# Copy CP2K repository into container
|
||||
WORKDIR /opt
|
||||
COPY . cp2k/
|
||||
|
||||
# Build and install CP2K
|
||||
WORKDIR /opt/cp2k
|
||||
RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv {version} -mpi {mpi_mode} -t \"{testopts}\""
|
||||
|
||||
# Finalise container build
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue