mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 06:05:29 -04:00
Enable COSMA, ELPA, libVORI, PLUMED, SIRIUS, SPLA in CMake + Spack CI build
This commit is contained in:
Rocco Meli
GitHub
parent
3cfc7bce31
commit
343e2d28e9
6 changed files with 60 additions and 50 deletions
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@ -623,6 +623,11 @@ endif()
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if(CP2K_USE_COSMA)
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find_package(cosma REQUIRED)
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get_target_property(CP2K_COSMA_INCLUDE_DIRS cosma::cosma
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INTERFACE_INCLUDE_DIRECTORIES)
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get_target_property(CP2K_COSMA_LINK_LIBRARIES cosma::cosma
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INTERFACE_LINK_LIBRARIES)
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# check that cosma::cosma_pxgemm and cosma::cosma_prefixed_pxgemm exist
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if(NOT TARGET cosma::cosma_pxgemm OR NOT TARGET cosma::cosma_prefixed_pxgemm)
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message(
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@ -638,6 +643,12 @@ endif()
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if(CP2K_USE_DLAF)
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find_package(DLAFFortran REQUIRED)
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get_target_property(CP2K_DLAF_INCLUDE_DIRS DLAF::DLAF
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INTERFACE_INCLUDE_DIRECTORIES)
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get_target_property(CP2K_DLAF_LINK_LIBRARIES DLAF::dlaf.prop
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INTERFACE_LINK_LIBRARIES)
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message("${CP2K_DLAF_INCLUDE_DIRS} ${CP2K_DLAF_LINK_LIBRARIES}")
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endif()
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# FFTW3
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@ -890,27 +901,13 @@ if(CP2K_USE_DFTD4)
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endif()
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if(CP2K_USE_SIRIUS)
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message(
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" - SIRIUS :\n"
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" - include directories : ${SIRIUS_INCLUDE_DIRS}\n"
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" - libraries : ${SIRIUS_LIBRARIES}\n"
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" - dependencies :\n"
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" - spla\n"
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" - SpFFT\n"
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" - SPGLIB\n"
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" - LibXC\n"
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" - fftw3\n"
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" - hdf5\n"
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" - GSL\n\n")
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if(CP2K_USE_VDWXC)
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message(" - VDWXC\n")
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endif()
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message(" - SIRIUS")
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endif()
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if(CP2K_USE_COSMA)
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message(" - COSMA\n" " - include directories : ${COSMA_INCLUDE_DIRS}\n"
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" - libraries : ${COSMA_LIBRARIES}\n\n")
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message(" - COSMA\n"
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" - include directories : ${CP2K_COSMA_INCLUDE_DIRS}\n"
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" - libraries : ${CP2K_COSMA_LINK_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_QUIP)
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@ -940,6 +937,12 @@ if(CP2K_USE_ELPA)
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" - libraries : ${CP2K_ELPA_LINK_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_DLAF)
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message(" - DLA-Future\n"
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" - include directories : ${CP2K_DLAF_INCLUDE_DIRS}\n"
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" - libraries : ${CP2K_DLAF_LINK_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_SUPERLU)
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message(" - superlu\n"
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" - include directories : ${CP2K_SUPERLU_INCLUDE_DIRS}\n"
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@ -986,7 +989,7 @@ if(NOT CP2K_USE_ELPA)
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endif()
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if(NOT CP2K_USE_DLAF)
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message(" - DLAF")
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message(" - DLA-Future")
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endif()
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if(NOT CP2K_USE_PLUMED)
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@ -14,7 +14,6 @@ include(cp2k_utils)
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cp2k_set_default_paths(LIBVORI "LibVORI")
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cp2k_find_libraries(LIBVORI vori)
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# cp2k_include_dirs(LIBVORI )
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if(CP2K_LIBVORI_INCLUDE_DIRS)
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find_package_handle_standard_args(
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@ -42,7 +42,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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# Install a recent developer version of Spack.
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WORKDIR /opt/spack
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ARG SPACK_VERSION=501ee68606405ea2ac26d369a5139d75be88dac8
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ARG SPACK_VERSION=847f560a6eff23f2177f3e8a2c143d309bb06acf
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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 ${SPACK_VERSION} --no-tags && \
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@ -54,7 +54,7 @@ RUN spack compiler find
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RUN spack external find --all --not-buildable
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# Enable Spack build cache
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ARG SPACK_BUILD_CACHE=develop-2024-12-15
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ARG SPACK_BUILD_CACHE=develop-2025-01-12
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RUN spack mirror add ${SPACK_BUILD_CACHE} https://binaries.spack.io/${SPACK_BUILD_CACHE} && \
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spack mirror add develop https://binaries.spack.io/develop && \
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spack buildcache keys --install --trust --force && \
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@ -2,10 +2,10 @@
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# author: Ole Schuett
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from pathlib import Path
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from typing import Any
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import argparse
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import io
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from pathlib import Path
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from typing import Any
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# ======================================================================================
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@ -841,7 +841,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
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# Install a recent developer version of Spack.
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WORKDIR /opt/spack
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ARG SPACK_VERSION=501ee68606405ea2ac26d369a5139d75be88dac8
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ARG SPACK_VERSION=847f560a6eff23f2177f3e8a2c143d309bb06acf
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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 ${{SPACK_VERSION}} --no-tags && \
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@ -853,7 +853,7 @@ RUN spack compiler find
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RUN spack external find --all --not-buildable
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# Enable Spack build cache
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ARG SPACK_BUILD_CACHE=develop-2024-12-15
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ARG SPACK_BUILD_CACHE=develop-2025-01-12
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RUN spack mirror add ${{SPACK_BUILD_CACHE}} https://binaries.spack.io/${{SPACK_BUILD_CACHE}} && \
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spack mirror add develop https://binaries.spack.io/develop && \
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spack buildcache keys --install --trust --force && \
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@ -27,23 +27,32 @@ fi
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# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt.
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if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
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# NOTE: pexsi and quip are deprecated in #3600
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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=OFF \
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-DCP2K_USE_COSMA=OFF \
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-DCP2K_USE_DLAF=ON \
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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_LIBXC=ON \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_LIBTORCH=OFF \
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-DCP2K_USE_FFTW3=ON \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_MPI_F08=ON \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_SUPERLU=OFF \
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-DCP2K_USE_PLUMED=ON \
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-DCP2K_USE_SPLA=ON \
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-DCP2K_USE_METIS=OFF \
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-DCP2K_USE_ELPA=ON \
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-DCP2K_USE_COSMA=ON \
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-DCP2K_USE_SIRIUS=ON \
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-DCP2K_USE_QUIP=OFF \
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-DCP2K_USE_PEXSI=OFF \
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-DCP2K_USE_LIBTORCH=OFF \
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-DCP2K_USE_DLAF=ON \
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.. |& tee ./cmake.log
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CMAKE_EXIT_CODE=$?
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@ -88,8 +97,9 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
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CMAKE_EXIT_CODE=$?
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elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
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# TODO Fix ELPA, COSMA, SIRIUS, QUIP, PEXSI, and Torch.
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# TODO Fix ELPA, COSMA, SIRIUS, and Torch.
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# https://github.com/cp2k/cp2k/issues/3416
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# NOTE: pexsi and quip are deprecated in #3600
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cmake \
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-GNinja \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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@ -1,35 +1,33 @@
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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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- mpich@4.1.2 device=ch3 netmod=tcp
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- "openblas @0.3.24 +fortran threads=openmp"
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- "mpich@4.1.2 device=ch3 netmod=tcp"
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- "openblas@0.3.24 +fortran threads=openmp"
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- "dbcsr@2.8.0 +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 @2.3.0"
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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@2.3.0"
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- "dla-future@0.7.3 +scalapack"
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- "dla-future-fortran@0.2.0"
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- "libint@2.9.0 +fortran tune=cp2k-lmax-5"
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- "cosma@2.6.6 +scalapack"
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- "plumed@2.9.2"
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- "elpa@2024.03.001 +openmp"
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- "sirius @7.6.1 +fortran +pugixml ~apps"
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- "libvori@220621"
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- "spla@1.6.1 +fortran"
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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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# - "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:
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default:
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root: ./spack-env/view
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