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Update spack build recipes (COSMA, greenX)

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This commit is contained in:
Matthias Krack 2025-04-28 12:33:46 +02:00
parent b0fbf0a6dd
commit d5ae06f232
7 changed files with 13 additions and 11 deletions
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4
ci/docker/build_deps_spack.Dockerfile
View file

@ -47,7 +47,7 @@ ENV NUM_PROCS=${NUM_PROCS:-32}
# Install a recent Spack version
WORKDIR /root/spack
ARG SPACK_VERSION
ENV SPACK_VERSION=${SPACK_VERSION:-develop-2025-04-13}
ENV SPACK_VERSION=${SPACK_VERSION:-develop-2025-04-27}
RUN git init --quiet && \
git remote add origin https://github.com/spack/spack.git && \
git fetch --quiet --depth 1 origin ${SPACK_VERSION} --no-tags && \
@ -62,7 +62,7 @@ RUN spack external find --all --not-buildable
# Enable Spack build cache
ARG SPACK_BUILD_CACHE
ENV SPACK_BUILD_CACHE="${SPACK_BUILD_CACHE:-develop-2025-04-13}"
ENV SPACK_BUILD_CACHE="${SPACK_BUILD_CACHE:-develop-2025-04-27}"
RUN spack mirror add ${SPACK_BUILD_CACHE} https://binaries.spack.io/${SPACK_BUILD_CACHE} && \
spack buildcache keys --install --trust --force && \
spack mirror remove ${SPACK_BUILD_CACHE}

2
cmake/cmake_cp2k.sh
View file

@ -47,7 +47,6 @@ if [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_GREENX=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -58,7 +57,6 @@ elif [[ "${PROFILE}" == "spack_all" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_GREENX=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_MPI=OFF \
-Werror=dev \

4
tools/docker/Dockerfile.test_spack
View file

@ -37,7 +37,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
# Install a recent Spack version
WORKDIR /root/spack
ARG SPACK_VERSION
ENV SPACK_VERSION=${SPACK_VERSION:-develop-2025-04-13}
ENV SPACK_VERSION=${SPACK_VERSION:-develop-2025-04-27}
RUN git init --quiet && \
git remote add origin https://github.com/spack/spack.git && \
git fetch --quiet --depth 1 origin ${SPACK_VERSION} --no-tags && \
@ -52,7 +52,7 @@ RUN spack external find --all --not-buildable
# Enable Spack build cache from the latest development version
ARG SPACK_BUILD_CACHE
ENV SPACK_BUILD_CACHE="${SPACK_BUILD_CACHE:-develop-2025-04-13}"
ENV SPACK_BUILD_CACHE="${SPACK_BUILD_CACHE:-develop-2025-04-27}"
RUN spack mirror add ${SPACK_BUILD_CACHE} https://binaries.spack.io/${SPACK_BUILD_CACHE} && \
spack buildcache keys --install --trust --force && \
spack mirror remove ${SPACK_BUILD_CACHE}

4
tools/docker/generate_dockerfiles.py
View file

@ -863,7 +863,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
# Install a recent Spack version
WORKDIR /root/spack
ARG SPACK_VERSION
ENV SPACK_VERSION=${{SPACK_VERSION:-develop-2025-04-13}}
ENV SPACK_VERSION=${{SPACK_VERSION:-develop-2025-04-27}}
RUN git init --quiet && \
git remote add origin https://github.com/spack/spack.git && \
git fetch --quiet --depth 1 origin ${{SPACK_VERSION}} --no-tags && \
@ -878,7 +878,7 @@ RUN spack external find --all --not-buildable
# Enable Spack build cache from the latest development version
ARG SPACK_BUILD_CACHE
ENV SPACK_BUILD_CACHE="${{SPACK_BUILD_CACHE:-develop-2025-04-13}}"
ENV SPACK_BUILD_CACHE="${{SPACK_BUILD_CACHE:-develop-2025-04-27}}"
RUN spack mirror add ${{SPACK_BUILD_CACHE}} https://binaries.spack.io/${{SPACK_BUILD_CACHE}} && \
spack buildcache keys --install --trust --force && \
spack mirror remove ${{SPACK_BUILD_CACHE}}

2
tools/spack/cp2k/packages/cosma/package.py
View file

@ -121,7 +121,7 @@ class Cosma(CMakePackage):
patch("fj-ssl2.patch", when="^fujitsu-ssl2")
def setup_build_environment(self, env):
def setup_build_environment(self, env: EnvironmentModifications) -> None:
if self.spec.satisfies("+cuda"):
env.set("CUDA_PATH", self.spec["cuda"].prefix)

6
tools/spack/cp2k_deps_all_psmp.yaml
View file

@ -11,6 +11,7 @@ spack:
prefer:
- ~cuda
- +mpi
- +openmp
- +pic
- ~rocm
mpi:
@ -93,10 +94,11 @@ spack:
- "cosma@master"
- "dbcsr@2.8.0"
- "dftd4@3.7.0"
- "dla-future@0.8.0"
- "dla-future-fortran@0.3.0"
- "dla-future@0.9.0"
- "dla-future-fortran@0.4.0"
- "elpa@2025.01.001"
- "fftw@3.3.10"
- "greenx@2.1"
- "hdf5@1.14"
- "libint@2.9.0"
- "libsmeagol@1.2"

2
tools/spack/cp2k_deps_all_ssmp.yaml
View file

@ -11,6 +11,7 @@ spack:
prefer:
- ~cuda
- ~mpi
- +openmp
- +pic
- ~rocm
blas:
@ -55,6 +56,7 @@ spack:
- "dbcsr@2.8.0"
- "dftd4@3.7.0"
- "fftw@3.3.10"
- "greenx@2.1"
- "hdf5@1.14"
- "libint@2.9.0"
- "libvori@220621"