diff --git a/ci/docker/build_deps_spack.Dockerfile b/ci/docker/build_deps_spack.Dockerfile index 6f45edc87c..d3d6afe568 100644 --- a/ci/docker/build_deps_spack.Dockerfile +++ b/ci/docker/build_deps_spack.Dockerfile @@ -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 ${SPACK_BUILD_CACHE} diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh index a2f18812ef..25c5e55e26 100755 --- a/cmake/cmake_cp2k.sh +++ b/cmake/cmake_cp2k.sh @@ -47,7 +47,6 @@ if [[ "${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 \ diff --git a/tools/docker/Dockerfile.test_spack b/tools/docker/Dockerfile.test_spack index d657d4ebde..627822d3ca 100644 --- a/tools/docker/Dockerfile.test_spack +++ b/tools/docker/Dockerfile.test_spack @@ -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 ${SPACK_BUILD_CACHE} diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 987fc1feb1..3420d6c42a 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -863,7 +863,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ # Install a recent Spack version WORKDIR /root/spack ARG SPACK_VERSION -ENV SPACK_VERSION=${{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}} diff --git a/tools/spack/cp2k/packages/cosma/package.py b/tools/spack/cp2k/packages/cosma/package.py index 139a93d306..2cf4b05f48 100644 --- a/tools/spack/cp2k/packages/cosma/package.py +++ b/tools/spack/cp2k/packages/cosma/package.py @@ -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) diff --git a/tools/spack/cp2k_deps_all_psmp.yaml b/tools/spack/cp2k_deps_all_psmp.yaml index 6bf84c8561..1b7b19432d 100644 --- a/tools/spack/cp2k_deps_all_psmp.yaml +++ b/tools/spack/cp2k_deps_all_psmp.yaml @@ -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" diff --git a/tools/spack/cp2k_deps_all_ssmp.yaml b/tools/spack/cp2k_deps_all_ssmp.yaml index aae5380a19..99422998e3 100644 --- a/tools/spack/cp2k_deps_all_ssmp.yaml +++ b/tools/spack/cp2k_deps_all_ssmp.yaml @@ -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"