Update Piz Daint arch files (add libgrpp)

cp2k · Dec 13, 2023 · 53bf319 · 53bf319
1 parent 939f964
commit 53bf319
Show file tree

Hide file tree

Showing 2 changed files with 25 additions and 4 deletions.
diff --git 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
@@ -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))