mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Sync Spack test with CSCS CI
This commit is contained in:
Matthias Krack
parent
b03fed0400
commit
fa52cf20e1
2 changed files with 56 additions and 56 deletions
|
|
@ -36,32 +36,36 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages.
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
|
||||
ENV PATH="/opt/venv/bin:$PATH"
|
||||
ENV PATH="/opt/venv/bin:${PATH}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
|
||||
# Install Spack and Spack packages
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
# Install Spack and Spack packages from July 17, 2025
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-2e7168b4cfe9222a94becf0c2c5b401f513181ec}
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-a572692b6da3ae74633b53b236023862f7284ad4}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-c63151a5baffcd96978966cd5ed83a6b8328e026}
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-97d47813671327ab07a5c840fa549d130baacbb2}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-$SPACK_VERSION
|
||||
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 $SPACK_REPO/archive/$SPACK_VERSION.tar.gz \
|
||||
&& tar -xzf $SPACK_VERSION.tar.gz -C /opt && rm -f $SPACK_VERSION.tar.gz \
|
||||
&& mkdir -p $SPACK_PACKAGES_ROOT \
|
||||
&& wget -q $SPACK_PACKAGES_REPO/archive/$SPACK_PACKAGES_VERSION.tar.gz \
|
||||
&& tar -xzf $SPACK_PACKAGES_VERSION.tar.gz -C /opt && rm -f $SPACK_PACKAGES_VERSION.tar.gz
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
|
||||
RUN mkdir -p ${SPACK_ROOT} \
|
||||
&& wget -q ${SPACK_REPO}/archive/${SPACK_VERSION}.tar.gz \
|
||||
&& tar -xzf ${SPACK_VERSION}.tar.gz -C /opt && rm -f ${SPACK_VERSION}.tar.gz \
|
||||
&& mkdir -p ${SPACK_PACKAGES_ROOT} \
|
||||
&& wget -q ${SPACK_PACKAGES_REPO}/archive/${SPACK_PACKAGES_VERSION}.tar.gz \
|
||||
&& tar -xzf ${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f ${SPACK_PACKAGES_VERSION}.tar.gz
|
||||
|
||||
ENV PATH="$SPACK_ROOT/bin:${PATH}"
|
||||
ENV PATH="${SPACK_ROOT}/bin:${PATH}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site $SPACK_PACKAGES_ROOT/repos/spack_repo/builtin
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
|
@ -69,31 +73,27 @@ RUN spack compiler find
|
|||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache.
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
|
||||
ARG CP2K_BUILD_TYPE
|
||||
ENV CP2K_BUILD_TYPE=${CP2K_BUILD_TYPE:-all}
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_BUILD_TYPE}_psmp.yaml ./
|
||||
COPY ./tools/spack/cp2k_dev_repo $SPACK_PACKAGES_ROOT/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack repo add --scope site $SPACK_PACKAGES_ROOT/repos/spack_repo/cp2k_dev_repo/
|
||||
|
||||
# Sarus containers must be dynamically linked to an MPI implementation that is ABI-compatible
|
||||
# with the MPI on the compute nodes at CSCS like MPICH@3
|
||||
ARG MPICH_VERSION
|
||||
ENV MPICH_VERSION=${MPICH_VERSION:-4.3.0}
|
||||
RUN sed -i -e "s/mpich@[0-9.]*/mpich@${MPICH_VERSION}/" cp2k_deps_${CP2K_BUILD_TYPE}_psmp.yaml && \
|
||||
spack env create myenv cp2k_deps_${CP2K_BUILD_TYPE}_psmp.yaml && \
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_BUILD_TYPE}_${CP2K_VERSION}.yaml ./
|
||||
COPY ./tools/spack/cp2k_dev_repo ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack env create myenv cp2k_deps_${CP2K_BUILD_TYPE}_${CP2K_VERSION}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
ENV SPACK_ENV_VIEW="$SPACK_ROOT/var/spack/environments/myenv/spack-env/view"
|
||||
ENV SPACK_ENV_VIEW="${SPACK_ROOT}/var/spack/environments/myenv/spack-env/view"
|
||||
RUN spack -e myenv env depfile -o spack_makefile && \
|
||||
make -j32 --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \
|
||||
make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \
|
||||
cp -ar ${SPACK_ENV_VIEW}/bin ${SPACK_ENV_VIEW}/include ${SPACK_ENV_VIEW}/lib /opt/spack
|
||||
|
||||
# Install CP2K sources.
|
||||
|
|
|
|||
|
|
@ -872,32 +872,36 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
|||
xz-utils \
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Create and activate a virtual environment for Python packages.
|
||||
# Create and activate a virtual environment for Python packages
|
||||
RUN python3 -m venv /opt/venv
|
||||
ENV PATH="/opt/venv/bin:$PATH"
|
||||
ENV PATH="/opt/venv/bin:${{PATH}}"
|
||||
RUN pip3 install --quiet boto3==1.38.11 google-cloud-storage==3.1.0
|
||||
|
||||
# Install Spack and Spack packages
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${{NUM_PROCS:-32}}
|
||||
|
||||
# Install Spack and Spack packages from July 17, 2025
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${{SPACK_VERSION:-2e7168b4cfe9222a94becf0c2c5b401f513181ec}}
|
||||
ENV SPACK_VERSION=${{SPACK_VERSION:-a572692b6da3ae74633b53b236023862f7284ad4}}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${{SPACK_PACKAGES_VERSION:-c63151a5baffcd96978966cd5ed83a6b8328e026}}
|
||||
ENV SPACK_PACKAGES_VERSION=${{SPACK_PACKAGES_VERSION:-97d47813671327ab07a5c840fa549d130baacbb2}}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-$SPACK_VERSION
|
||||
ENV SPACK_ROOT=/opt/spack-${{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 $SPACK_REPO/archive/$SPACK_VERSION.tar.gz \
|
||||
&& tar -xzf $SPACK_VERSION.tar.gz -C /opt && rm -f $SPACK_VERSION.tar.gz \
|
||||
&& mkdir -p $SPACK_PACKAGES_ROOT \
|
||||
&& wget -q $SPACK_PACKAGES_REPO/archive/$SPACK_PACKAGES_VERSION.tar.gz \
|
||||
&& tar -xzf $SPACK_PACKAGES_VERSION.tar.gz -C /opt && rm -f $SPACK_PACKAGES_VERSION.tar.gz
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${{SPACK_PACKAGES_VERSION}}
|
||||
RUN mkdir -p ${{SPACK_ROOT}} \
|
||||
&& wget -q ${{SPACK_REPO}}/archive/${{SPACK_VERSION}}.tar.gz \
|
||||
&& tar -xzf ${{SPACK_VERSION}}.tar.gz -C /opt && rm -f ${{SPACK_VERSION}}.tar.gz \
|
||||
&& mkdir -p ${{SPACK_PACKAGES_ROOT}} \
|
||||
&& wget -q ${{SPACK_PACKAGES_REPO}}/archive/${{SPACK_PACKAGES_VERSION}}.tar.gz \
|
||||
&& tar -xzf ${{SPACK_PACKAGES_VERSION}}.tar.gz -C /opt && rm -f ${{SPACK_PACKAGES_VERSION}}.tar.gz
|
||||
|
||||
ENV PATH="$SPACK_ROOT/bin:${{PATH}}"
|
||||
ENV PATH="${{SPACK_ROOT}}/bin:${{PATH}}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site $SPACK_PACKAGES_ROOT/repos/spack_repo/builtin
|
||||
RUN spack repo add --scope site ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
|
@ -905,31 +909,27 @@ RUN spack compiler find
|
|||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Add local Spack cache.
|
||||
# Add local Spack cache
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
COPY ./tools/docker/scripts/setup_spack_cache.sh ./
|
||||
RUN ./setup_spack_cache.sh
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${{CP2K_VERSION:-{version}}}
|
||||
ARG CP2K_BUILD_TYPE
|
||||
ENV CP2K_BUILD_TYPE=${{CP2K_BUILD_TYPE:-all}}
|
||||
COPY ./tools/spack/cp2k_deps_${{CP2K_BUILD_TYPE}}_{version}.yaml ./
|
||||
COPY ./tools/spack/cp2k_dev_repo $SPACK_PACKAGES_ROOT/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack repo add --scope site $SPACK_PACKAGES_ROOT/repos/spack_repo/cp2k_dev_repo/
|
||||
|
||||
# Sarus containers must be dynamically linked to an MPI implementation that is ABI-compatible
|
||||
# with the MPI on the compute nodes at CSCS like MPICH@3
|
||||
ARG MPICH_VERSION
|
||||
ENV MPICH_VERSION=${{MPICH_VERSION:-4.3.0}}
|
||||
RUN sed -i -e "s/mpich@[0-9.]*/mpich@${{MPICH_VERSION}}/" cp2k_deps_${{CP2K_BUILD_TYPE}}_{version}.yaml && \
|
||||
spack env create myenv cp2k_deps_${{CP2K_BUILD_TYPE}}_{version}.yaml && \
|
||||
COPY ./tools/spack/cp2k_deps_${{CP2K_BUILD_TYPE}}_${{CP2K_VERSION}}.yaml ./
|
||||
COPY ./tools/spack/cp2k_dev_repo ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack repo add --scope site ${{SPACK_PACKAGES_ROOT}}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack env create myenv cp2k_deps_${{CP2K_BUILD_TYPE}}_${{CP2K_VERSION}}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
ENV SPACK_ENV_VIEW="$SPACK_ROOT/var/spack/environments/myenv/spack-env/view"
|
||||
ENV SPACK_ENV_VIEW="${{SPACK_ROOT}}/var/spack/environments/myenv/spack-env/view"
|
||||
RUN spack -e myenv env depfile -o spack_makefile && \
|
||||
make -j32 --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \
|
||||
make -j${{NUM_PROCS}} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \
|
||||
cp -ar ${{SPACK_ENV_VIEW}}/bin ${{SPACK_ENV_VIEW}}/include ${{SPACK_ENV_VIEW}}/lib /opt/spack
|
||||
"""
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue