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Enable nvfortran support

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This commit is contained in:
Daniel Mejia-Rodriguez 2022-04-18 14:16:12 -04:00
parent 78f443cb72
commit 2de4eed9e8
3 changed files with 11 additions and 7 deletions
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3
src/config/makefile.h
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@ -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

12
src/libext/tblite/build_tblite_cmake.sh
View file

@ -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

3
src/xtb/GNUmakefile
View file

@ -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