diff --git a/arch/Darwin-gnu-arm64.psmp b/arch/Darwin-gnu-arm64.psmp index 482a532a23..e1a1ed7c12 100644 --- a/arch/Darwin-gnu-arm64.psmp +++ b/arch/Darwin-gnu-arm64.psmp @@ -9,7 +9,7 @@ # Ensure the links in /opt/homebrew/bin to the gcc version # and "brew unlink openmpi" (or mpich) if installed. # -# Last update: 25.04.2025 +# Last update: 16.06.2025 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -87,6 +87,7 @@ USE_SIRIUS := $(SIRIUS_VER) USE_SPFFT := $(SPFFT_VER) USE_SPGLIB := $(SPGLIB_VER) USE_SPLA := $(SPLA_VER) +USE_TBLITE := $(TBLITE_VER) USE_TREXIO := $(TREXIO_VER) LMAX := 5 @@ -295,6 +296,25 @@ CFLAGS += -I$(GSL_HOME)/include DFLAGS += -D__GSL LIBS += $(GSL_HOME)/lib/libgsl.a +ifneq ($(USE_TBLITE),) + USE_TBLITE := $(strip $(USE_TBLITE)) + TBLITE_INC := $(INSTALL_PATH)/tblite-$(USE_TBLITE)/include + TBLITE_LIB := $(INSTALL_PATH)/tblite-$(USE_TBLITE)/lib + CFLAGS += -I$(TBLITE_INC)/toml-f/modules + CFLAGS += -I$(TBLITE_INC)/mctc-lib/modules + CFLAGS += -I$(TBLITE_INC)/s-dftd3/GNU-$(GNU_VER) + CFLAGS += -I$(TBLITE_INC)/dftd4/GNU-$(GNU_VER) + CFLAGS += -I$(TBLITE_INC)/tblite/GNU-$(GNU_VER) + DFLAGS += -D__TBLITE + DFLAGS += -D__DFTD4 + LIBS += $(TBLITE_LIB)/libtblite.a + LIBS += $(TBLITE_LIB)/libdftd4.a + LIBS += $(TBLITE_LIB)/libs-dftd3.a + LIBS += $(TBLITE_LIB)/libmulticharge.a + LIBS += $(TBLITE_LIB)/libmctc-lib.a + LIBS += $(TBLITE_LIB)/libtoml-f.a +endif + ifneq ($(USE_OPENBLAS),) OPENBLAS_HOME := $(shell brew --prefix openblas) CFLAGS += -I$(OPENBLAS_HOME)/include diff --git a/arch/Darwin-gnu-arm64.ssmp b/arch/Darwin-gnu-arm64.ssmp index 4f5e01cbc4..f1e8adae58 100644 --- a/arch/Darwin-gnu-arm64.ssmp +++ b/arch/Darwin-gnu-arm64.ssmp @@ -8,7 +8,7 @@ # Usage: Source this arch file and then run make as instructed. # Ensure the links in /opt/homebrew/bin to the gcc version. # -# Last update: 12.02.2025 +# Last update: 16.05.2025 # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -73,6 +73,7 @@ USE_LIBVORI := $(LIBVORI_VER) USE_LIBXSMM := $(LIBXSMM_VER) USE_OPENBLAS := $(OPENBLAS_VER) USE_SPGLIB := $(SPGLIB_VER) +USE_TBLITE := $(TBLITE_VER) USE_TREXIO := $(TREXIO_VER) LMAX := 5 @@ -192,6 +193,25 @@ LIBS += $(HDF5_HOME)/lib/libhdf5.a LIBS += $(shell brew --prefix zlib)/lib/libz.a LIBS += $(shell brew --prefix libaec)/lib/libsz.a +ifneq ($(USE_TBLITE),) + USE_TBLITE := $(strip $(USE_TBLITE)) + TBLITE_INC := $(INSTALL_PATH)/tblite-$(USE_TBLITE)/include + TBLITE_LIB := $(INSTALL_PATH)/tblite-$(USE_TBLITE)/lib + CFLAGS += -I$(TBLITE_INC)/toml-f/modules + CFLAGS += -I$(TBLITE_INC)/mctc-lib/modules + CFLAGS += -I$(TBLITE_INC)/s-dftd3/GNU-$(GNU_VER) + CFLAGS += -I$(TBLITE_INC)/dftd4/GNU-$(GNU_VER) + CFLAGS += -I$(TBLITE_INC)/tblite/GNU-$(GNU_VER) + DFLAGS += -D__TBLITE + DFLAGS += -D__DFTD4 + LIBS += $(TBLITE_LIB)/libtblite.a + LIBS += $(TBLITE_LIB)/libdftd4.a + LIBS += $(TBLITE_LIB)/libs-dftd3.a + LIBS += $(TBLITE_LIB)/libmulticharge.a + LIBS += $(TBLITE_LIB)/libmctc-lib.a + LIBS += $(TBLITE_LIB)/libtoml-f.a +endif + ifneq ($(USE_OPENBLAS),) OPENBLAS_HOME := $(shell brew --prefix openblas) CFLAGS += -I$(OPENBLAS_HOME)/include