Merge pull request #793 from edoapra/master

updates

src/NWints/simint/libsimint_source/build_simint.sh

@@ -26,6 +26,11 @@ if  [ -z "$(command -v patch)" ]; then
     exit 1
 fi
 UNAME_S=$(uname -s)
+if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then
+    arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
+else
+    arch=$(uname -m)
+fi
 if [[ ${UNAME_S} == Linux ]]; then
     CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
     CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
@@ -245,7 +250,9 @@ cd ../..
 echo ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 cd simint_install/lib
-strip --strip-debug libsimint.a
+if [[ "$arch" == "x86_64" ]]; then
+    strip --strip-debug libsimint.a
+fi
 ln -sf libsimint.a libnwc_simint.a
 export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install
 echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM}

src/libext/plumed/build_plumed.sh

@@ -39,6 +39,9 @@ if [[ "$BLAS_SIZE" == 8 ]];  then
 else
     ILP64=" "
 fi
+if [ ! -z "${CONDA_BUILD_SYSROOT}" ]; then 
+    LDFLAGS_EXTRA+=" -Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib "
+fi
 echo LDFLAGS_EXTRA is "$LDFLAGS_EXTRA"
 MODULES_EXTRA="--enable-modules=+cvhd"
 echo executing the command \
@@ -52,6 +55,14 @@ echo executing the command \
 	    LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \
 	    LIBS="$BLASOPT $LDFLAGS_EXTRA" \
 	    --prefix=$NWCHEM_TOP/src/libext
+if [[ "$?" != "0" ]]; then
+    echo " "
+    echo "configure failed"
+    echo " "
+    ls -lrta
+    cat config.log
+    exit 1
+fi
 make  -j4
 if [[ "$?" != "0" ]]; then
     echo " "

src/libext/scalapack/build_scalapa.sh

@@ -166,11 +166,6 @@ fi
 #if [[ ! -z "$BUILD_SCALAPACK"   ]] ; then
 #    Fortran_FLAGS+=-I"$NWCHEM_TOP"/src/libext/include
 #fi
-#fix for clang 12 error in implicit-function-declaration
-GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
-if [[ ${GOTCLANG} == "1" ]] ; then
-    C_FLAGS=" -Wno-error=implicit-function-declaration "
-fi
 echo "SCALAPACK_SIZE" is $SCALAPACK_SIZE
 if [[ ${FC} == ftn ]]; then
     if [[ ${PE_ENV} == PGI ]]; then
@@ -213,6 +208,7 @@ if [[  -z "$I_MPI_CC"   ]] ; then
     export I_MPI_CC="$CC"
 fi
 echo I_MPI_F90 is "$I_MPI_F90"
+echo I_MPI_CC is "$I_MPI_CC"
 if [[  -z "$PE_ENV"   ]] ; then
     #check if mpif90 and FC are consistent
     MPIF90_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh `${MPIF90} -show`)
@@ -225,6 +221,11 @@ if [[  -z "$PE_ENV"   ]] ; then
 	exit 1
     fi
 fi
+#fix for clang 12 error in implicit-function-declaration
+GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+if [[ ${GOTCLANG} == "1" ]] ; then
+    C_FLAGS=" -Wno-error=implicit-function-declaration "
+fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
     if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
     Fortran_FLAGS+=" -fdefault-integer-8 -w "

src/libext/tblite/build_tblite_cmake.sh

@@ -203,7 +203,10 @@ if [[ ${FC} == nvfortran ]] || [[ ${FC} == pgf90 ]]; then
   Fortran_FLAGS+="-Mbackslash -fast -tp host"
 fi
 if [ ! -z "${CONDA_BUILD_SYSROOT}" ]; then
+if [ ! -z "${PREFIX}" ]; then
  Fortran_FLAGS+="-Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib"
+ C_FLAGS+="-Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib"
+fi
 fi
 if [[ -z "$USE_OPENMP" ]]; then
   DOOPENMP=OFF
@@ -227,9 +230,9 @@ fi
 cd tblite
 rm -rf _build
 
-echo compiling TBlite stack with 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 -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS"
+echo compiling TBlite stack with FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_C_FLAGS="$C_FLAGS"
 
-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 -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS"
+FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS"  -DCMAKE_C_FLAGS="$C_FLAGS"
 $CMAKE --build _build --parallel 4
 status=$?
 if [ $status -ne 0 ]; then
@@ -240,7 +243,15 @@ fi
 $CMAKE --install _build
 
 cd ..
+
+if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then
+    arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
+else
+    arch=$(uname -m)
+fi
 if [[ $(uname -s) == "Linux" ]]; then
-    strip --strip-debug ../lib/libtblite.a
+    if [[ "$arch" == "x86_64" ]]; then
+	strip --strip-debug ../lib/libtblite.a
+    fi
 fi
 ln -sf  ../lib/libtblite.a  ../lib/libnwc_tblite.a

travis/build_env.sh

@@ -157,9 +157,9 @@ if [[ "$os" == "Linux" ]]; then
 	    if [[ "$USE_LIBXC" == "-1" ]]; then
 		pkg_extra+=" libxc-dev"
 	    fi
-	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra
+	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  sudo apt-get -y install gfortran python3-dev  make perl  python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra \
+			  sudo apt-get -y install gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
 			      && break ;\
 			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done