diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp index f93f3e31ac..889e19d77b 100644 --- a/arch/CRAY-XC40-gnu.psmp +++ b/arch/CRAY-XC40-gnu.psmp @@ -7,13 +7,13 @@ # 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 7.4.3, SPGLIB 1.16.2 +# SIRIUS 7.4.3, SPGLIB 1.16.2, LIBGRPP 20231206 # # 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: 04.10.2023 +# Last update: 13.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -69,6 +69,7 @@ DO_CHECKS := no USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 +USE_LIBGRPP := 20231206 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 @@ -178,6 +179,15 @@ ifneq ($(USE_LIBXC),) LIBS += $(LIBXC_LIB)/libxc.a endif +ifneq ($(USE_LIBGRPP),) + USE_LIBGRPP := $(strip $(USE_LIBGRPP)) + LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include + LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib + CFLAGS += -I$(LIBGRPP_INC) + DFLAGS += -D__LIBGRPP + LIBS += $(LIBGRPP_LIB)/liblibgrpp.a +endif + ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp index bf1337af6e..b3fc1854bc 100644 --- a/arch/CRAY-XC50-gnu.psmp +++ b/arch/CRAY-XC50-gnu.psmp @@ -6,13 +6,14 @@ # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, -# PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 +# PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, +# LIBGRPP 20231206 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # -# Last update: 04.10.2023 +# Last update: 13.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ @@ -71,6 +72,7 @@ USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 +USE_LIBGRPP := 20231206 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 @@ -195,6 +197,15 @@ ifneq ($(USE_LIBXC),) LIBS += $(LIBXC_LIB)/libxc.a endif +ifneq ($(USE_LIBGRPP),) + USE_LIBGRPP := $(strip $(USE_LIBGRPP)) + LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include + LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib + CFLAGS += -I$(LIBGRPP_INC) + DFLAGS += -D__LIBGRPP + LIBS += $(LIBGRPP_LIB)/liblibgrpp.a +endif + ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX))