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SPGLIB 1.16.2 -> 2.3.1

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This commit is contained in:
Matthias Krack 2024-03-19 16:32:06 +01:00
parent aa4adac34c
commit 2b5f929660
12 changed files with 37 additions and 38 deletions
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6
arch/CRAY-XC40-gnu.psmp
View file

@ -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

6
arch/CRAY-XC50-gnu.psmp
View file

@ -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

6
arch/Darwin-gnu-arm64.psmp
View file

@ -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

6
arch/Darwin-gnu-arm64.ssmp
View file

@ -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

6
arch/JURECA-cpu.psmp
View file

@ -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

6
arch/JURECA-gpu.psmp
View file

@ -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

6
arch/Linux-gnu-aarch64-static.ssmp
View file

@ -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

6
arch/Linux-gnu-aarch64.psmp
View file

@ -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

6
arch/Linux-gnu-x86_64-static.ssmp
View file

@ -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

4
arch/Linux-gnu-x86_64.psmp
View file

@ -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

6
arch/Linux-intel-x86_64.psmp
View file

@ -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

11
tools/toolchain/scripts/stage7/install_spglib.sh
View file

@ -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