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https://github.com/cp2k/cp2k.git
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Docker: Install dependencies for CMake test via Spack
This commit is contained in:
Ole Schütt
Ole Schütt
parent
f5d7817782
commit
85135fe7db
4 changed files with 164 additions and 71 deletions
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@ -5,64 +5,58 @@
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FROM ubuntu:22.04
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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COPY ./tools/toolchain/install_requirements*.sh ./
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RUN ./install_requirements.sh ubuntu:22.04
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# Install common dependencies as pre-built Ubuntu packages.
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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autoconf \
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autogen \
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automake \
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autotools-dev \
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bzip2 \
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ca-certificates \
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g++ \
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gcc \
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gfortran \
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git \
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less \
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libtool \
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libtool-bin \
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make \
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nano \
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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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unzip \
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wget \
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xxd \
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zlib1g-dev \
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cmake \
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gnupg \
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m4 \
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xz-utils \
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libssl-dev \
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libssh-dev \
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mpich \
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libmpich-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Install the toolchain.
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RUN mkdir scripts
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COPY ./tools/toolchain/scripts/VERSION \
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./tools/toolchain/scripts/parse_if.py \
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./tools/toolchain/scripts/tool_kit.sh \
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./tools/toolchain/scripts/common_vars.sh \
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./tools/toolchain/scripts/signal_trap.sh \
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./tools/toolchain/scripts/get_openblas_arch.sh \
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./scripts/
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COPY ./tools/toolchain/install_cp2k_toolchain.sh .
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RUN ./install_cp2k_toolchain.sh \
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--install-all \
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--with-gcc=system \
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--dry-run
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# Install a recent developer version of Spack.
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WORKDIR /opt/spack
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RUN git init --quiet && \
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git remote add origin https://github.com/spack/spack.git && \
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git fetch --quiet --depth 1 origin 8bcb1f8766ffbf097ec685bdafad53bc8b6e9e30 && \
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git checkout --quiet FETCH_HEAD
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ENV PATH="/opt/spack/bin:${PATH}"
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller docker build steps.
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COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
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RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build
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# Find all external packages and compilers.
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RUN spack external find --all --not-buildable
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RUN spack compiler find
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COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
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RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
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RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
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RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
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RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
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RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
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RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
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RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
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RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build
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COPY ./tools/toolchain/scripts/arch_base.tmpl \
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./tools/toolchain/scripts/generate_arch_files.sh \
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./scripts/
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RUN ./scripts/generate_arch_files.sh && rm -rf ./build
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# Install DBCSR.
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WORKDIR /opt/dbcsr
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COPY ./tools/docker/scripts/install_dbcsr.sh .
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RUN ./install_dbcsr.sh
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# Install CP2K's dependencies via Spack.
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WORKDIR /
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COPY ./tools/spack/cp2k-dependencies.yaml .
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RUN spack env create myenv ./cp2k-dependencies.yaml
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RUN spack --env=myenv install
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# Install CP2K sources.
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WORKDIR /opt/cp2k
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@ -39,7 +39,7 @@ def main() -> None:
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f.write(toolchain_full() + regtest("sdbg", "minimal"))
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with OutputFile(f"Dockerfile.test_cmake", args.check) as f:
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f.write(toolchain_full() + regtest_cmake())
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f.write(spack_env_toolchain() + regtest_cmake())
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for version in "ssmp", "psmp":
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with OutputFile(f"Dockerfile.test_asan-{version}", args.check) as f:
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@ -158,11 +158,6 @@ RUN /bin/bash -o pipefail -c " \
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def regtest_cmake(testopts: str = "") -> str:
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return (
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rf"""
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# Install DBCSR.
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WORKDIR /opt/dbcsr
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COPY ./tools/docker/scripts/install_dbcsr.sh .
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RUN ./install_dbcsr.sh
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# Install CP2K sources.
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WORKDIR /opt/cp2k
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COPY ./src ./src
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@ -753,6 +748,67 @@ RUN ./scripts/generate_arch_files.sh && rm -rf ./build
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""".lstrip()
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# ======================================================================================
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def spack_env_toolchain() -> str:
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return rf"""
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FROM ubuntu:22.04
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# Install common dependencies as pre-built Ubuntu packages.
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RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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autoconf \
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autogen \
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automake \
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autotools-dev \
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bzip2 \
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ca-certificates \
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g++ \
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gcc \
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gfortran \
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git \
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less \
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libtool \
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libtool-bin \
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make \
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nano \
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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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unzip \
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wget \
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xxd \
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zlib1g-dev \
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cmake \
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gnupg \
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m4 \
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xz-utils \
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libssl-dev \
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libssh-dev \
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mpich \
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libmpich-dev \
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&& rm -rf /var/lib/apt/lists/*
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# Install a recent developer version of Spack.
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WORKDIR /opt/spack
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RUN git init --quiet && \
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git remote add origin https://github.com/spack/spack.git && \
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git fetch --quiet --depth 1 origin 8bcb1f8766ffbf097ec685bdafad53bc8b6e9e30 && \
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git checkout --quiet FETCH_HEAD
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ENV PATH="/opt/spack/bin:${{PATH}}"
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# Find all external packages and compilers.
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RUN spack external find --all --not-buildable
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RUN spack compiler find
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# Install CP2K's dependencies via Spack.
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WORKDIR /
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COPY ./tools/spack/cp2k-dependencies.yaml .
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RUN spack env create myenv ./cp2k-dependencies.yaml
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RUN spack --env=myenv install
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"""
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# ======================================================================================
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def spack_toolchain(distro: str, spec: str) -> str:
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return rf"""
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FROM {distro} as builder
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@ -11,26 +11,29 @@ if ((SHM_AVAIL < 1024)); then
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exit 1
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fi
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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eval "$(spack env activate myenv --sh)"
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# Using Ninja because of https://gitlab.kitware.com/cmake/cmake/issues/18188
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# Run CMake.
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mkdir build
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cd build || exit 1
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if ! cmake \
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-GNinja \
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-DCMAKE_C_FLAGS="-fno-lto" \
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-DCMAKE_Fortran_FLAGS="-fno-lto" \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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-Werror=dev \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_COSMA=NO \
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-DCP2K_USE_VORI=OFF \
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-DCP2K_USE_COSMA=OFF \
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-DCP2K_BLAS_VENDOR=OpenBLAS \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBINT2=OFF \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_LIBTORCH=OFF \
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-DCP2K_USE_MPI=ON \
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-DCP2K_ENABLE_REGTESTS=ON \
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.. &> ./cmake.log; then
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tail -n 100 cmake.log
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.. |& tee ./cmake.log; then
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echo -e "\nSummary: CMake failed."
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echo -e "Status: FAILED\n"
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exit 0
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@ -44,12 +47,12 @@ if grep -A5 'CMake Warning' ./cmake.log; then
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fi
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# Compile CP2K.
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echo -n 'Compiling cp2k...'
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if make -j &> make.log; then
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echo -en '\nCompiling cp2k...'
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if ninja --verbose &> ninja.log; then
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echo "done."
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else
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echo -e "failed.\n\n"
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tail -n 100 make.log
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tail -n 100 ninja.log
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echo -e "\nSummary: Compilation failed."
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echo -e "Status: FAILED\n"
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exit 0
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40
tools/spack/cp2k-dependencies.yaml
Normal file
40
tools/spack/cp2k-dependencies.yaml
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@ -0,0 +1,40 @@
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# This is a Spack Environment file for developing CP2K.
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spack:
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specs:
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- "cmake @3.22:" # external
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- "mpi @4" # external
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- "openblas @0.3.24 +fortran threads=openmp"
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- "dbcsr@2.6.0 +openmp +mpi"
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- "netlib-scalapack @2.2.0"
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- "libxsmm @1.17"
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- "fftw @3.3.10 +openmp"
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- "libxc @6.2.2"
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- "spglib @1.16.2"
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# Unfortunately, ScaLAPACK 2.2.1 has not yet been packaged by Spack.
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# https://github.com/Reference-ScaLAPACK/scalapack/tree/v2.2.1
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# which contains https://github.com/Reference-ScaLAPACK/scalapack/pull/26
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# TODO:
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# - "libint @2.6.0 +fortran tune=cp2k-lmax-5" # build takes 16 min
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# - "sirius @7.4.3 +fortran +shared +openmp" # build fails
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# - "plumed @2.9.0 +shared +mpi optional_modules=all" # requires cython
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# - "libvori @220621" # is not recompile with -fPIC
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# - "cosma @2.6.6"
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# - "elpa @2023.05.001 +openmp"
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#
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# scotch_6.0.0.tar.gz
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# superlu_dist_6.1.0.tar.gz: OK
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# pexsi_v1.2.0.tar.gz: OK
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# QUIP-0.9.10.tar.gz
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# hdf5-1.14.2.tar.bz2: OK
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# libvdwxc-0.4.0.tar.gz: OK
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# libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK
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# SpLA-1.5.5.tar.gz: OK
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view: true
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concretizer:
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unify: true
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#EOF
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