diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index f4e3235ab2..6c5fc60de4 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -7,14 +7,14 @@ # COSMA 2.6.6, ELPA 2023.05.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBPEXSI 1.2.0, LIBXC 6.2.2, # LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.9.0, -# SIRIUS 7.5.2, SPGLIB 1.16.2, LIBGRPP 20231215, +# SIRIUS 7.5.2, SPGLIB 2.3.1, LIBGRPP 20231215, # SPFFT 1.0.6, SPLA 1.5.5 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 12.03.2024 +# Last update: 19.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -81,7 +81,7 @@ USE_SPFFT := 1.0.6 USE_SPLA := 1.5.5 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.5.2 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 # Only needed for LIBPEXSI diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index 045f21c98a..c91db8c410 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -6,14 +6,14 @@ # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, -# PLUMED 2.9.0, SPGLIB 1.16.2, LIBGRPP 20231215, +# PLUMED 2.9.0, SPGLIB 2.3.1, LIBGRPP 20231215, # SPFFT 1.0.6, SPLA 1.5.5 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 09.03.2024 +# Last update: 19.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -83,7 +83,7 @@ USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 #USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS #LIBVDWXC_VER := 0.4.0 diff --git a/arch/Darwin-gnu-arm64.psmp b/arch/Darwin-gnu-arm64.psmp index cadf9dbdbe..2022fc2c9e 100644 --- a/arch/Darwin-gnu-arm64.psmp +++ b/arch/Darwin-gnu-arm64.psmp @@ -7,7 +7,7 @@ # ScaLAPACK 2.2.1, OpenBLAS 0.3.26, # FFTW 3.3.10, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, -# SPGLIB 1.16.2, PLUMED 2.9.0, +# SPGLIB 2.3.1, PLUMED 2.9.0, # LIBVORI 220621, GSL 2.7.1, # COSMA 2.6.6, SIRIUS 7.5.2, # LIBGRPP 20231215, @@ -18,7 +18,7 @@ # Ensure the links in /usr/local/bin to the lastest gcc version # and "brew unlink openmpi" (or mpich) if installed. # -# Last update: 12.03.2024 +# Last update: 19.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -80,7 +80,7 @@ USE_PLUMED := 2.9.0 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 diff --git a/arch/Darwin-gnu-arm64.ssmp b/arch/Darwin-gnu-arm64.ssmp index be1cdfcf43..52fc65c686 100644 --- a/arch/Darwin-gnu-arm64.ssmp +++ b/arch/Darwin-gnu-arm64.ssmp @@ -4,14 +4,14 @@ # (https://www.cp2k.org/howto:compile_on_macos) # # Tested with: GNU 13.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621, -# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 1.16.2, +# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 2.3.1, # LIBGRPP 20231215 # on an Apple M1 (macOS 14.2.1 Sonoma) # # Usage: Source this arch file and then run make as instructed. # Ensure the links in /usr/local/bin to the lastest gcc version. # -# Last update: 15.01.2024 +# Last update: 19.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -63,7 +63,7 @@ USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 LMAX := 5 MAX_CONTR := 4 diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp index ee9398636c..ee4257575e 100644 --- a/arch/JURECA-cpu.psmp +++ b/arch/JURECA-cpu.psmp @@ -9,13 +9,13 @@ # LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, # LIBXSMM 1.17, PLUMED 2.9.0, -# SIRIUS 7.5.2, SPGLIB 1.16.2 +# SIRIUS 7.5.2, SPGLIB 2.3.1 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 15.01.2024 +# Last update: 19.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -69,7 +69,7 @@ USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.5.2 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 diff --git a/arch/JURECA-gpu.psmp b/arch/JURECA-gpu.psmp index f6d2b2d49e..411e736c8c 100644 --- a/arch/JURECA-gpu.psmp +++ b/arch/JURECA-gpu.psmp @@ -9,13 +9,13 @@ # LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, # LIBXSMM 1.17, PLUMED 2.9.0, -# SIRIUS 7.5.2, SPGLIB 1.16.2 +# SIRIUS 7.5.2, SPGLIB 2.3.1 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 15.01.2024 +# Last update: 19.03.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -70,7 +70,7 @@ USE_PLUMED := 2.9.0 USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.5.2 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp index 1b208f80d1..c3ef4866f2 100644 --- a/arch/Linux-gnu-aarch64-static.ssmp +++ b/arch/Linux-gnu-aarch64-static.ssmp @@ -3,11 +3,11 @@ # CP2K (GNU aarch64) arch file for a serial static ARM64 binary # # Tested with: GNU 12.3.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621, -# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 1.16.2 +# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 2.3.1 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 22.09.2023 +# Last update: 19.03.2023 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -38,7 +38,7 @@ USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_OPENBLAS := 0.3.26 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 LMAX := 5 MAX_CONTR := 4 diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp index 34d5e91b17..c2e1cb63fd 100644 --- a/arch/Linux-gnu-aarch64.psmp +++ b/arch/Linux-gnu-aarch64.psmp @@ -7,14 +7,14 @@ # FFTW 3.3.10, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, # ELPA 2023.05.001, PLUMED 2.9.0, -# SPGLIB 1.16.2, LIBVORI 220621, +# SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, SIRIUS 7.5.2, # LIBGRPP 20231215, SPFFT 1.0.6, SPLA 1.5.5 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # -# Last update: 12.03.2024 +# Last update: 19.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -66,7 +66,7 @@ USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp index 75738e8350..27f8164b38 100644 --- a/arch/Linux-gnu-x86_64-static.ssmp +++ b/arch/Linux-gnu-x86_64-static.ssmp @@ -3,11 +3,11 @@ # CP2K (GNU) arch file for a serial static x86_64 binary # # Tested with: GNU 13.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621, -# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 1.16.2 +# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 2.3.1 # # Usage: Source this arch file and then run make as instructed. # -# Last update: 22.09.2023 +# Last update: 19.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -38,7 +38,7 @@ USE_LIBINT := 2.6.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_OPENBLAS := 0.3.26 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 LMAX := 5 MAX_CONTR := 4 diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp index 1b1202f7e1..b9c5e2a76e 100644 --- a/arch/Linux-gnu-x86_64.psmp +++ b/arch/Linux-gnu-x86_64.psmp @@ -6,7 +6,7 @@ # ScaLAPACK 2.2.1, OpenBLAS 0.3.26, # FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.2, # LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0, -# SPGLIB 1.16.2, LIBVORI 220621, GSL 2.7, +# SPGLIB 2.3.1, LIBVORI 220621, GSL 2.7, # COSMA 2.6.6, SIRIUS 7.5.2, LIBTORCH 1.12.1, # LIBGRPP 20231215, SPFFT 1.0.6, SPLA 1.5.5 # on the Merlin cluster (PSI) @@ -82,7 +82,7 @@ USE_QUIP := 0.9.10 USE_SCALAPACK := 2.2.1 USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 76b4d2d2bf..8b660d60cf 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -4,7 +4,7 @@ # # Tested with: Intel 22.2 , Intel MPI, Intel MKL, # LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001, -# PLUMED 2.9.0, SPGLIB 1.16.2, LIBVORI 220621, +# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621, # GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2, # LIBGRPP 20231215, SPFFT 1.0.6, SPLA 1.5.5 # @@ -13,7 +13,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Last update: 12.03.2024 +# Last update: 19.03.2024 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -66,7 +66,7 @@ USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 -USE_SPGLIB := 1.16.2 +USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 diff --git a/tools/toolchain/scripts/stage7/install_spglib.sh b/tools/toolchain/scripts/stage7/install_spglib.sh index da87207233..dcae43c6ce 100755 --- a/tools/toolchain/scripts/stage7/install_spglib.sh +++ b/tools/toolchain/scripts/stage7/install_spglib.sh @@ -5,8 +5,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -spglib_ver="1.16.2" -spglib_sha256="5723789bee7371ebba91d78c729d2a608f198fad5e1c95eebe18fda9f2914ec8" +spglib_ver="2.3.1" +spglib_sha256="c295dbea7d2fc9e50639aa14331fef277878c35f00ef0766e688bfbb7b17d44c" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh @@ -43,13 +43,12 @@ case "$with_spglib" in cmake \ -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \ -DCMAKE_BUILD_TYPE=Release \ - -DBUILD_SHARED_LIBS=NO \ -DCMAKE_VERBOSE_MAKEFILE=ON \ + -DSPGLIB_USE_OMP=ON \ + -DSPGLIB_SHARED_LIBS=OFF \ .. > configure.log 2>&1 || tail -n ${LOG_LINES} configure.log - make -j $(get_nprocs) symspg > make.log 2>&1 || tail -n ${LOG_LINES} make.log + make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log make install >> install.log 2>&1 || tail -n ${LOG_LINES} install.log - # Despite -DBUILD_SHARED_LIBS=NO the shared library gets build and installed. - rm -f "${pkg_install_dir}"/lib*/*.so* write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage7/$(basename ${SCRIPT_NAME})" fi