incorporate suggestions by developers
@@ -29,14 +29,15 @@ else
export NWCHEM_TARGET=LINUX
fi
-export NWCHEM_MODULES="all python nwxc"
+#export NWCHEM_MODULES="all python nwxc"
+export NWCHEM_MODULES="all python"
export NWCHEM_LONG_PATHS=y
export USE_NOFSCHECK=Y
-export PYTHONHOME="$PREFIX"
-export PYTHONPATH="./:$NWCHEM_TOP/contrib/python/"
+#export PYTHONHOME="$PREFIX"
+#export PYTHONPATH="./:$NWCHEM_TOP/contrib/python/"
#export PYTHONVERSION="2.7"
-export USE_PYTHONCONFIG=y
+#export USE_PYTHONCONFIG=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
@@ -44,15 +45,14 @@ export USE_64TO32=y
export LAPACK_LIB="-lopenblas"
-export USE_SCALAPACK=y
export SCALAPACK_SIZE=4
-export SCALAPACK="$PREFIX"
+export SCALAPACK_LIB="-L$PREFIX -lscalapack"
cd "$NWCHEM_TOP"/src
make CC=${CC} _CC=${_CC} FC=${FC} _FC=${_FC} nwchem_config
cat ${SRC_DIR}/src/config/nwchem_config.h
make 64_to_32
-make CC=${CC} _CC=${_CC} FC=${FC} _FC=${_FC}
+make CC=${CC} DEPEND_CC=${CC} _CC=${_CC} FC=${FC} _FC=${_FC} V=1
mkdir -p "$PREFIX"/share/nwchem/libraryps/
