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Update arch files for the new SIRIUS release 7.6.x

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- Add pugixml library
- Add sirius_cxx library
- Define "lib" as library installation folder name for SIRIUS, i.e. suppress "lib64"
This commit is contained in:
Matthias Krack 2024-09-12 13:29:33 +02:00
parent 4ad5d57dd5
commit 5646387d49
8 changed files with 55 additions and 26 deletions
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8
arch/Darwin-gnu-arm64.psmp
View file

@ -9,7 +9,7 @@
# Ensure the links in /opt/homebrew/bin to the gcc version
# and "brew unlink openmpi" (or mpich) if installed.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -185,15 +185,19 @@ endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif

12
arch/Eiger-mc-gnu.psmp
View file

@ -7,7 +7,7 @@
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -252,20 +252,24 @@ endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := $(GSL_VER)
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif

12
arch/Eiger-mc-intel.psmp
View file

@ -7,7 +7,7 @@
# Usage: Source this arch file and then run make as instructed.
# Replace or adapt the "module load" commands below if needed.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -234,20 +234,24 @@ endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := $(GSL_VER)
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif

12
arch/Linux-gnu-aarch64.psmp
View file

@ -7,7 +7,7 @@
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -275,20 +275,24 @@ endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := $(GSL_VER)
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif

10
arch/Linux-gnu-x86_64.psmp
View file

@ -9,7 +9,7 @@
# Optionally, GNU compiler and MPI implementation can be specified as arguments.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -298,17 +298,21 @@ ifneq ($(USE_SIRIUS),)
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif

12
arch/Linux-intel-x86_64.psmp
View file

@ -9,7 +9,7 @@
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 06.09.2024
# Last update: 12.09.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -253,20 +253,24 @@ endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := $(GSL_VER)
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius -lsirius_cxx
LIBS += -Wl,-rpath=$(PUGIXML_LIB) -L$(PUGIXML_LIB) -lpugixml
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
endif

13
tools/toolchain/scripts/stage8/install_pugixml.sh
View file

@ -76,14 +76,17 @@ case "${with_sirius}" in
esac
if [ "$with_pugixml" != "__DONTUSE__" ]; then
PUGIXML_LIBS="-lpugixml"
cat << EOF > "${BUILDDIR}/setup_pugixml"
export PUGIXML_VER="${pugixml_ver}"
EOF
if [ "$with_pugixml" != "__SYSTEM__" ]; then
cat << EOF > "${BUILDDIR}/setup_pugixml"
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
cat << EOF >> "${BUILDDIR}/setup_pugixml"
prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
export PUGIXML_LIBS="-lpugixml"
export PUGIXML_ROOT="${pkg_install_dir}"
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
EOF
fi
cat << EOF >> "${BUILDDIR}/setup_pugixml"

2
tools/toolchain/scripts/stage8/install_sirius.sh
View file

@ -154,6 +154,7 @@ case "$with_sirius" in
COSTA_DIR="${COSMA_ROOT}/lib/cmake/costa"
CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${GSL_ROOT}:${SPGLIB_ROOT}:${LIBXC_ROOT}:${SpFFT_DIR}:${SpLA_DIR}:${COSTA_DIR}:${PUGIXML_ROOT}" cmake \
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_CXX_FLAGS_RELEASE="${SIRIUS_OPT}" \
-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
-DCMAKE_CXX_COMPILER="${MPICXX}" \
@ -180,6 +181,7 @@ case "$with_sirius" in
cd build-cuda
CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${GSL_ROOT}:${SPGLIB_ROOT}:${LIBXC_ROOT}:${SpFFT_DIR}:${SpLA_DIR}:${COSTA_DIR}" cmake \
-DCMAKE_INSTALL_PREFIX=${pkg_install_dir}/cuda \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_CXX_FLAGS_RELEASE="${SIRIUS_OPT}" \
-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
-DCMAKE_CUDA_FLAGS="-std=c++14 -allow-unsupported-compiler" \