Turn HDF5 library to a general dependency

cp2k · Aug 28, 2023 · e49da1f · e49da1f
1 parent 967ffb2
commit e49da1f
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Showing 8 changed files with 158 additions and 81 deletions.
diff --git a/arch/CRAY-XC40-gnu.psmp b/arch/CRAY-XC40-gnu.psmp
@@ -2,16 +2,18 @@
 #
 # CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
 #
-# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
-#              COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
+# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, 
+#              Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
+#              COSMA 2.6.6, ELPA 2023.05.001, HDF5 1.12.0,
+#              LIBINT 2.6.0, LIBPEXSI 1.2.0, LIBXC 6.2.2,
+#              LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
 #              SIRIUS 7.4.3, SPGLIB 1.16.2
 #
 # 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: 09.08.2023
+# Last update: 28.08.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -66,6 +68,7 @@
 DO_CHECKS      := no
 USE_COSMA      := 2.6.6
 USE_ELPA       := 2023.05.001
+USE_HDF5       := 1.12.0
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
@@ -79,7 +82,6 @@ USE_SPGLIB     := 1.16.2
 LIBVDWXC_VER   := 0.4.0
 SPFFT_VER      := 1.0.6
 SPLA_VER       := 1.5.5
-HDF5_VER       := 1.12.0
 # Only needed for LIBPEXSI
 SCOTCH_VER     := 6.0.0
 SUPERLU_VER    := 6.1.0
@@ -207,8 +209,6 @@ endif
 
 ifneq ($(USE_SIRIUS),)
    USE_SIRIUS     := $(strip $(USE_SIRIUS))
-   HDF5_VER       := $(strip $(HDF5_VER))
-   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
    LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
    LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
    LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
@@ -224,7 +224,6 @@ ifneq ($(USE_SIRIUS),)
    CFLAGS         += -I$(SPFFT_INC)
    CFLAGS         += -I$(SPLA_INC)
    CFLAGS         += -I$(SIRIUS_INC)
-   DFLAGS         += -D__HDF5
    DFLAGS         += -D__LIBVDWXC
    DFLAGS         += -D__SPFFT
    DFLAGS         += -D__SPLA
@@ -233,7 +232,6 @@ ifneq ($(USE_SIRIUS),)
    LIBS           += $(SPLA_LIB)/libspla.a
    LIBS           += $(SPFFT_LIB)/libspfft.a
    LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-   LIBS           += $(HDF5_LIB)/libhdf5.a
 endif
 
 ifneq ($(USE_COSMA),)
@@ -256,6 +254,15 @@ ifneq ($(USE_GSL),)
    LIBS           += $(GSL_LIB)/libgsl.a
 endif
 
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   LIBS           += $(HDF5_LIB)/libhdf5.a
+endif
+
 CFLAGS         += $(DFLAGS)
 
 FCFLAGS        := $(CFLAGS)

diff --git a/arch/CRAY-XC50-gnu.psmp b/arch/CRAY-XC50-gnu.psmp
@@ -2,16 +2,17 @@
 #
 # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
 #
-# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
-#              COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
-#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
-#              SIRIUS 7.4.3, SPGLIB 1.16.2
+# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
+#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
+#              HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
+#              PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
 #
 # 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: 21.06.2023
+# Last update: 28.08.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -69,6 +70,7 @@ DO_CHECKS      := no
 USE_ACC        := yes
 USE_COSMA      := 2.6.6
 USE_ELPA       := 2023.05.001
+USE_HDF5       := 1.12.0
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBVORI    := 220621
@@ -82,7 +84,6 @@ USE_SPGLIB     := 1.16.2
 LIBVDWXC_VER   := 0.4.0
 SPFFT_VER      := 1.0.6
 SPLA_VER       := 1.5.5
-HDF5_VER       := 1.12.0
 # Only needed for LIBPEXSI
 SCOTCH_VER     := 6.0.0
 SUPERLU_VER    := 6.1.0
@@ -225,8 +226,6 @@ endif
 
 ifneq ($(USE_SIRIUS),)
    USE_SIRIUS     := $(strip $(USE_SIRIUS))
-   HDF5_VER       := $(strip $(HDF5_VER))
-   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
    LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
    LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
    LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
@@ -250,7 +249,6 @@ ifneq ($(USE_SIRIUS),)
    CFLAGS         += -I$(SPFFT_INC)
    CFLAGS         += -I$(SPLA_INC)
    CFLAGS         += -I$(SIRIUS_INC)
-   DFLAGS         += -D__HDF5
    DFLAGS         += -D__LIBVDWXC
    DFLAGS         += -D__SPFFT
    DFLAGS         += -D__SPLA
@@ -259,7 +257,6 @@ ifneq ($(USE_SIRIUS),)
    LIBS           += $(SPLA_LIB)/libspla.a
    LIBS           += $(SPFFT_LIB)/libspfft.a
    LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-   LIBS           += $(HDF5_LIB)/libhdf5.a
 endif
 
 ifneq ($(USE_COSMA),)
@@ -286,6 +283,15 @@ ifneq ($(USE_GSL),)
    LIBS           += $(GSL_LIB)/libgsl.a
 endif
 
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   LIBS           += $(HDF5_LIB)/libhdf5.a
+endif
+
 CFLAGS         += $(DFLAGS)
 
 CXXFLAGS       := $(CFLAGS) -std=c++11

diff --git a/arch/Darwin-gnu-arm64.psmp b/arch/Darwin-gnu-arm64.psmp
@@ -4,14 +4,17 @@
 # (https://www.cp2k.org/howto:compile_on_macos)
 #
 # Tested with: GNU 12.3.0, MPICH 4.0.3,
-#              ScaLAPACK 2.2.1, OpenBLAS 0.3.23, FFTW 3.3.10, LIBINT 2.6.0,
-#              LIBXC 6.2.2, SPGLIB 1.16.2, PLUMED 2.8.2,
-#              LIBVORI 220621, GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
-# on an Apple M1 (macOS Ventura 13.1)
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.23, 
+#              FFTW 3.3.10, HDF5 1.12.0,
+#              LIBINT 2.6.0, LIBXC 6.2.2, 
+#              SPGLIB 1.16.2, PLUMED 2.8.2,
+#              LIBVORI 220621, GSL 2.7, 
+#              COSMA 2.6.6, SIRIUS 7.4.3
+# on an Apple M1 (macOS Ventura 13.5.1)
 #
 # Usage: Source this arch file and then run make as instructed.
 #
-# Last update: 21.06.2023
+# Last update: 28.08.2023
 #
 # \
    if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@@ -59,6 +62,7 @@ SHARED         := no
 TARGET_CPU     := native
 USE_COSMA      := 2.6.6
 USE_FFTW       := 3.3.10
+USE_HDF5       := 1.12.0
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
 USE_LIBXC      := 6.2.2
@@ -189,13 +193,10 @@ endif
 
 ifneq ($(USE_SIRIUS),)
    USE_GSL        := 2.7
-   HDF5_VER       := 1.12.0
    LIBVDWXC_VER   := 0.4.0
    SPFFT_VER      := 1.0.6
    SPLA_VER       := 1.5.5
    USE_SIRIUS     := $(strip $(USE_SIRIUS))
-   HDF5_VER       := $(strip $(HDF5_VER))
-   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
    LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
    LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
    LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
@@ -211,7 +212,6 @@ ifneq ($(USE_SIRIUS),)
    CFLAGS         += -I$(SPFFT_INC)
    CFLAGS         += -I$(SPLA_INC)
    CFLAGS         += -I$(SIRIUS_INC)
-   DFLAGS         += -D__HDF5
    DFLAGS         += -D__LIBVDWXC
    DFLAGS         += -D__SPFFT
    DFLAGS         += -D__SPLA
@@ -221,13 +221,11 @@ ifneq ($(USE_SIRIUS),)
       LIBS           += -Wl,-rpath,$(SPLA_LIB) -L$(SPLA_LIB) -lspla
       LIBS           += -Wl,-rpath,$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
       LIBS           += -Wl,-rpath,$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
-      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
    else
       LIBS           += $(SIRIUS_LIB)/libsirius.a
       LIBS           += $(SPLA_LIB)/libspla.a
       LIBS           += $(SPFFT_LIB)/libspfft.a
       LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-      LIBS           += $(HDF5_LIB)/libhdf5.a
    endif
 endif
 
@@ -295,6 +293,19 @@ ifneq ($(USE_GSL),)
    endif
 endif
 
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
 CFLAGS         += $(DFLAGS)
 
 FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)

diff --git a/arch/JURECA-cpu.psmp b/arch/JURECA-cpu.psmp
@@ -2,16 +2,20 @@
 #
 # CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs per node)
 #
-# Tested with: GNU 11.3.0, ParaStationMPI, ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
-#              FFTW 3.3.10, COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0,
-#              LIBPEXSI 1.2.0, LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
-#              PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2
+# Tested with: GNU 11.3.0, ParaStationMPI, 
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.23,
+#              FFTW 3.3.10, COSMA 2.6.6,
+#              ELPA 2023.05.001, HDF5 1.12.0,
+#              LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.2.2, LIBVORI 220621,
+#              LIBXSMM 1.17, PLUMED 2.8.2,
+#              SIRIUS 7.4.3, SPGLIB 1.16.2
 #
 # 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: 09.08.2023
+# Last update: 28.08.2023
 #
 # \
    if [ "${0}" = "${BASH_SOURCE}" ]; then \
@@ -53,6 +57,7 @@ USE_ACC        := no
 USE_COSMA      := 2.6.6
 USE_ELPA       := 2023.05.001
 USE_FFTW       := 3.3.10
+USE_HDF5       := 1.12.0
 USE_LIBINT     := 2.6.0
 USE_LIBPEXSI   := 1.2.0
 USE_LIBTORCH   := 1.12.1
@@ -69,7 +74,6 @@ USE_SPGLIB     := 1.16.2
 LIBVDWXC_VER   := 0.4.0
 SPFFT_VER      := 1.0.6
 SPLA_VER       := 1.5.5
-HDF5_VER       := 1.12.0
 # Only needed for LIBPEXSI
 SCOTCH_VER     := 6.0.0
 SUPERLU_VER    := 6.1.0
@@ -277,8 +281,6 @@ endif
 
 ifneq ($(USE_SIRIUS),)
    USE_SIRIUS     := $(strip $(USE_SIRIUS))
-   HDF5_VER       := $(strip $(HDF5_VER))
-   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
    LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
    LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
    LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
@@ -302,7 +304,6 @@ ifneq ($(USE_SIRIUS),)
    CFLAGS         += -I$(SPFFT_INC)
    CFLAGS         += -I$(SPLA_INC)
    CFLAGS         += -I$(SIRIUS_INC)
-   DFLAGS         += -D__HDF5
    DFLAGS         += -D__LIBVDWXC
    DFLAGS         += -D__SPFFT
    DFLAGS         += -D__SPLA
@@ -312,13 +313,11 @@ ifneq ($(USE_SIRIUS),)
       LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
       LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
       LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
-      LIBS           += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
    else
       LIBS           += $(SIRIUS_LIB)/libsirius.a
       LIBS           += $(SPLA_LIB)/libspla.a
       LIBS           += $(SPFFT_LIB)/libspfft.a
       LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-      LIBS           += $(HDF5_LIB)/libhdf5.a
    endif
 endif
 
@@ -383,6 +382,19 @@ ifneq ($(USE_GSL),)
    endif
 endif
 
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
 ifneq ($(USE_OPENBLAS),)
    USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
    OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include