diff --git a/src/config/makefile.h b/src/config/makefile.h index 79334f01a2..6391150417 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3637,6 +3637,9 @@ ifdef USE_TBLITE TBLITE_MODS=$(NWCHEM_TOP)/src/libext/include/tblite MCTC_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/mctc-lib/*/))) MCHR_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/multicharge/*/))) + TOMLF_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/toml-f/*/))) + DFTD3_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/s-dftd3/*/))) + DFTD4_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/dftd4/*/))) endif EXTRA_LIBS += $(LAPACK_LIB) $(BLASOPT) endif diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index 8d3d977ff5..801e334a95 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -7,7 +7,7 @@ check_tgz() { echo $myexit } -VERSION=0.2.6-ilp64-alpha +VERSION=0.2.7-ilp64-alpha TGZ=tblite-${VERSION}.tar.gz if [ ! -z "${USE_INTERNALBLAS}" ]; then echo USE_TBLITE not compatible with USE_INTERNALBLAS @@ -110,11 +110,9 @@ if [[ ${FC} == flang ]]; then fi #nvfortran if [[ ${FC} == nvfortran ]]; then - echo - echo nvfortran not compatible with tblite - echo https://tblite.readthedocs.io/en/latest/installation.html#supported-compilers - echo - exit 1 + FFLAGS="-Mbackslash -Mallocatable=03 -Mfree -traceback -Mcache_align -Mllalign" +else + FFLAGS="" fi if [[ -z "$USE_OPENMP" ]]; then DOOPENMP=OFF @@ -125,7 +123,7 @@ fi cd tblite rm -rf _build -FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH=/usr/local +FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH=/usr/local -DCMAKE_Fortran_FLAGS="$FFLAGS" -DWITH_API=OFF -DWITH_TESTS=OFF -DWITH_APP=OFF $CMAKE --build _build --parallel 4 status=$? if [ $status -ne 0 ]; then diff --git a/src/xtb/GNUmakefile b/src/xtb/GNUmakefile index 868d041b65..4a1612350c 100644 --- a/src/xtb/GNUmakefile +++ b/src/xtb/GNUmakefile @@ -13,6 +13,9 @@ include ../config/makefile.h LIB_INCLUDES += -I$(TBLITE_MODS) LIB_INCLUDES += -I$(MCTC_MODS) LIB_INCLUDES += -I$(MCHR_MODS) +LIB_INCLUDES += -I$(TOMLF_MODS) +LIB_INCLUDES += -I$(DFTD3_MODS) +LIB_INCLUDES += -I$(DFTD4_MODS) LIB_INCLUDES += -I. include ../config/makelib.h