Update arch files: add libgrpp

cp2k · Dec 12, 2023 · 9f05a6a · 9f05a6a
1 parent f1c1858
commit 9f05a6a
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Showing 2 changed files with 26 additions and 4 deletions.
diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -7,15 +7,16 @@
 #              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,
-#              COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1
+#              COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1,
+#              LIBGRPP 20231206
 # on the Merlin cluster (PSI)
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #        Optionally, GNU compiler and MPI implementation can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Last update: 04.10.2023
+# Last update: 12.12.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -68,6 +69,7 @@ USE_COSMA      := 2.6.6
 USE_ELPA       := 2023.05.001
 USE_FFTW       := 3.3.10
 USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231206
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBTORCH   := 1.12.1
@@ -228,6 +230,15 @@ ifneq ($(USE_LIBXC),)
    endif
 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/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp
@@ -5,14 +5,15 @@
 # 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,
-#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2
+#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2,
+#              LIBGRPP 20231206
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
 #        Optionally, the Intel compiler version can be specified as argument.
 #        Replace or adapt the "module add" commands below if needed.
 #
-# Last update: 04.10.2023
+# Last update: 12.12.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -55,6 +56,7 @@ TARGET_CPU     := native
 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_LIBTORCH   := 1.12.1
@@ -183,6 +185,15 @@ ifneq ($(USE_LIBXC),)
    endif
 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))