mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Update arch file
This commit is contained in:
Matthias Krack
parent
689583f9aa
commit
53a226acd6
1 changed files with 48 additions and 129 deletions
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@ -13,8 +13,10 @@
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# on an Apple M1 (macOS Sonoma 14.0)
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#
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# Usage: Source this arch file and then run make as instructed.
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# Ensure the links in /usr/local/bin to the lastest gcc version
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# and "brew unlink openmpi" (or mpich) if installed.
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#
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# Last update: 05.10.2023
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# Last update: 06.10.2023
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#
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# \
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if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
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@ -29,8 +31,11 @@
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if $(command -v brew >/dev/null 2>&1); then \
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brew install cmake; \
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brew install coreutils; \
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brew install fftw; \
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brew install gcc; \
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brew install gsed; \
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brew install gsl; \
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brew install hdf5; \
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brew install openblas; \
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brew install pkg-config; \
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brew install wget; \
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@ -41,8 +46,10 @@
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return 1; \
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fi; \
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./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} \
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--with-cmake=system --with-gcc=system --with-${mpi_implementation} --with-elpa=no --with-libxsmm=no \
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--with-openblas=/opt/homebrew/Cellar/openblas/0.3.24 --with-pexsi=no --with-quip=no; \
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--with-cmake=$(brew --prefix cmake) --with-elpa=no --with-fftw=$(brew --prefix fftw) --with-gcc=system \
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--with-gsl=$(brew --prefix gsl) --with-hdf5=$(brew --prefix hdf5) --with-libxc=$(brew --prefix libxc) \
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--with-libxsmm=no --with-openblas=$(brew --prefix openblas) --with-${mpi_implementation} \
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--with-pexsi=no --with-quip=no; \
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source ./install/setup; \
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cd ../..; \
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echo; \
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@ -61,15 +68,10 @@
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# Set options
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DO_CHECKS := no
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SHARED := no
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TARGET_CPU := native
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USE_COSMA := 2.6.6
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USE_FFTW := 3.3.10
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USE_HDF5 := 1.14.2
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USE_LIBINT := 2.6.0
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USE_LIBVORI := 220621
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USE_LIBXC := 6.2.2
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USE_OPENBLAS := 0.3.24
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USE_PLUMED := 2.9.0
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USE_SCALAPACK := 2.2.1
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USE_SIRIUS := 7.4.3
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@ -94,15 +96,6 @@ DFLAGS += -D__NO_STATM_ACCESS
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INSTALL_PATH := $(PWD)/tools/toolchain/install
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ifeq ($(SHARED), yes)
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LD_SHARED := $(FC) -shared
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CFLAGS += -fPIC
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LDFLAGS := -Wl,--enable-new-dtags
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CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
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LDFLAGS += -Wl,-rpath,$(CP2K_LIB)
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LDFLAGS += -Wl,-rpath,$(CP2K_LIB)/exts/dbcsr
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endif
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# Settings for regression testing
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ifeq ($(DO_CHECKS), yes)
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DFLAGS += -D__CHECK_DIAG
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@ -135,37 +128,20 @@ ifneq ($(USE_PLUMED),)
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USE_PLUMED := $(strip $(USE_PLUMED))
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PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
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DFLAGS += -D__PLUMED2
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
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else
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LIBS += $(PLUMED_LIB)/libplumed.a
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endif
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LIBS += $(PLUMED_LIB)/libplumed.a
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endif
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ifneq ($(USE_LIBVORI),)
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USE_LIBVORI := $(strip $(USE_LIBVORI))
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LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
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DFLAGS += -D__LIBVORI
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
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else
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LIBS += $(LIBVORI_LIB)/libvori.a
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endif
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LIBS += $(LIBVORI_LIB)/libvori.a
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endif
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ifneq ($(USE_LIBXC),)
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USE_LIBXC := $(strip $(USE_LIBXC))
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LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
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LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
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CFLAGS += -I$(LIBXC_INC)
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DFLAGS += -D__LIBXC
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
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else
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LIBS += $(LIBXC_LIB)/libxcf03.a
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LIBS += $(LIBXC_LIB)/libxc.a
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endif
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endif
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LIBXC_HOME := $(shell brew --prefix libxc)
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CFLAGS += -I$(LIBXC_HOME)/include
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DFLAGS += -D__LIBXC
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LIBS += -Wl,-rpath,$(LIBXC_HOME)/lib -L$(LIBXC_HOME)/lib -lxcf03 -lxc
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ifneq ($(USE_LIBINT),)
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USE_LIBINT := $(strip $(USE_LIBINT))
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@ -174,12 +150,8 @@ ifneq ($(USE_LIBINT),)
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LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
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CFLAGS += -I$(LIBINT_INC)
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DFLAGS += -D__LIBINT
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
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else
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LIBS += $(LIBINT_LIB)/libint2.a
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LIBS += $(LIBINT_LIB)/libint2.a
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endif
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LIBS += $(LIBINT_LIB)/libint2.a
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LIBS += $(LIBINT_LIB)/libint2.a
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endif
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ifneq ($(USE_SPGLIB),)
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@ -188,15 +160,10 @@ ifneq ($(USE_SPGLIB),)
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SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
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CFLAGS += -I$(SPGLIB_INC)
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DFLAGS += -D__SPGLIB
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
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else
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LIBS += $(SPGLIB_LIB)/libsymspg.a
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endif
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LIBS += $(SPGLIB_LIB)/libsymspg.a
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endif
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ifneq ($(USE_SIRIUS),)
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USE_GSL := 2.7
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LIBVDWXC_VER := 0.4.0
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SPFFT_VER := 1.0.6
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SPLA_VER := 1.5.5
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@ -220,33 +187,19 @@ ifneq ($(USE_SIRIUS),)
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DFLAGS += -D__SPFFT
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DFLAGS += -D__SPLA
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DFLAGS += -D__SIRIUS
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
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LIBS += -Wl,-rpath,$(SPLA_LIB) -L$(SPLA_LIB) -lspla
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LIBS += -Wl,-rpath,$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
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LIBS += -Wl,-rpath,$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
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else
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LIBS += $(SIRIUS_LIB)/libsirius.a
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LIBS += $(SPLA_LIB)/libspla.a
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LIBS += $(SPFFT_LIB)/libspfft.a
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LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
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endif
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LIBS += $(SIRIUS_LIB)/libsirius.a
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LIBS += $(SPLA_LIB)/libspla.a
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LIBS += $(SPFFT_LIB)/libspfft.a
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LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
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endif
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ifneq ($(USE_HDF5),)
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USE_HDF5 := $(strip $(USE_HDF5))
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HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
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HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
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CFLAGS += -I$(HDF5_INC)
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DFLAGS += -D__HDF5
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5_hl -lhdf5
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else
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LIBS += $(HDF5_LIB)/libhdf5_fortran.a
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LIBS += $(HDF5_LIB)/libhdf5_hl.a
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LIBS += $(HDF5_LIB)/libhdf5.a
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endif
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endif
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HDF5_HOME := $(shell brew --prefix hdf5)
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CFLAGS += -I$(HDF5_HOME)/include
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DFLAGS += -D__HDF5
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LIBS += $(HDF5_HOME)/lib/libhdf5_fortran.a
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LIBS += $(HDF5_HOME)/lib/libhdf5_hl.a
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LIBS += $(HDF5_HOME)/lib/libhdf5.a
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LIBS += $(shell brew --prefix libaec)/lib/libsz.a
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ifneq ($(USE_COSMA),)
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USE_COSMA := $(strip $(USE_COSMA))
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@ -254,63 +207,29 @@ ifneq ($(USE_COSMA),)
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COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
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CFLAGS += -I$(COSMA_INC)
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DFLAGS += -D__COSMA
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
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else
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LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
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LIBS += $(COSMA_LIB)/libcosma.a
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LIBS += $(COSMA_LIB)/libcosta.a
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endif
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LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
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LIBS += $(COSMA_LIB)/libcosma.a
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LIBS += $(COSMA_LIB)/libcosta.a
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endif
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ifneq ($(USE_FFTW),)
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USE_FFTW := $(strip $(USE_FFTW))
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FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
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FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
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CFLAGS += -I$(FFTW_INC)
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DFLAGS += -D__FFTW3
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
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else
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LIBS += $(FFTW_LIB)/libfftw3_mpi.a
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LIBS += $(FFTW_LIB)/libfftw3_omp.a
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LIBS += $(FFTW_LIB)/libfftw3.a
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endif
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endif
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FFTW_HOME := $(shell brew --prefix fftw)
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CFLAGS += -I$(FFTW_HOME)/include
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DFLAGS += -D__FFTW3
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LIBS += $(FFTW_HOME)/lib/libfftw3_mpi.a
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LIBS += $(FFTW_HOME)/lib/libfftw3_omp.a
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LIBS += $(FFTW_HOME)/lib/libfftw3.a
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ifneq ($(USE_SCALAPACK),)
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SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
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else
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LIBS += $(SCALAPACK_LIB)/libscalapack.a
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endif
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endif
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USE_SCALAPACK := $(strip $(USE_SCALAPACK))
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LIBS += $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib/libscalapack.a
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ifneq ($(USE_OPENBLAS),)
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USE_OPENBLAS := $(strip $(USE_OPENBLAS))
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OPENBLAS_INC := /opt/homebrew/Cellar/openblas/$(USE_OPENBLAS)/include
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OPENBLAS_LIB := /opt/homebrew/Cellar/openblas/$(USE_OPENBLAS)/lib
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CFLAGS += -I$(OPENBLAS_INC)
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
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else
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LIBS += $(OPENBLAS_LIB)/libopenblas.a
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endif
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endif
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GSL_HOME := $(shell brew --prefix gsl)
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CFLAGS += -I$(GSL_HOME)/include
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DFLAGS += -D__GSL
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LIBS += $(GSL_HOME)/lib/libgsl.a
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ifneq ($(USE_GSL),)
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USE_GSL := $(strip $(USE_GSL))
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GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
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GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
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CFLAGS += -I$(GSL_INC)
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DFLAGS += -D__GSL
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(GSL_LIB) -L$(GSL_LIB) -lgsl
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else
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LIBS += $(GSL_LIB)/libgsl.a -llapack
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endif
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endif
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OPENBLAS_HOME := $(shell brew --prefix openblas)
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CFLAGS += -I$(OPENBLAS_HOME)/include
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LIBS += $(OPENBLAS_HOME)/lib/libopenblas.a
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CFLAGS += $(DFLAGS)
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