Strict compatibility with v5.4

Author: fspiga

PW/Makefile

@@ -50,11 +50,11 @@ vloc_psi_gamma_cuda_opt2.o \
 nls_precompute.o \
 
 
-QEMODS=../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../Modules/libqemodgpu.a
+QEMODS=../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../Modules/libqemodgpu.a
 
 TLDEPS=bindir gpu-mods mods libs libphiGEMM libMAGMA liblapack libblas libenviron
 
-LIBOBJS	= ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
+LIBOBJS	= ../../clib/clib.a ../../iotk/src/libiotk.a
 
 all : tldeps pw-gpu.x
 

install/Makefile.gpu.in

@@ -25,15 +25,13 @@ default :
 # Redirect to GPU build
 pw	: pw-gpu
 
-pw-lib : bindir mods liblapack libblas libphiGEMM libMAGMA gpu-mods libs libiotk libenviron
+pw-gpu : bindir mods liblapack libblas libphiGEMM libMAGMA gpu-mods libs libiotk libenviron
 ifeq ($(PHIGEMM_SYMBOLS),1)
 	grep -rl -E 'gemm|GEMM' ./PW/src/*.f90 | python ./GPU/scripts/addPhigemmSymbs.py
 endif
 	if test -d PW ; then \
 	( cd PW/src ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= libpw.a ; \
-	else $(MAKE) $(MFLAGS) TLDEPS= libpw.a ; fi ) ; fi
-
-pw-gpu : bindir mods liblapack libblas libphiGEMM libMAGMA gpu-mods libs libiotk libenviron pw-lib
+  else $(MAKE) $(MFLAGS) TLDEPS= libpw.a ; fi ) ; fi
 	if test -d GPU/PW ; then \
 	( cd GPU/PW ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
@@ -91,21 +89,23 @@ all-gpu   : pwall-gpu cp-gpu
 # compile modules, libraries, directory for binaries, etc
 ###########################################################
 
+libla : touch-dummy libelpa
+	( cd LAXlib ; $(MAKE) TLDEPS= all || exit 1 )
+
 libfft : touch-dummy
 	( cd FFTXlib ; $(MAKE) TLDEPS= all || exit 1 )
 
-mods : libiotk libelpa libfft
+mods : libiotk libelpa libfft libla
 ifeq ($(PHIGEMM_SYMBOLS),1) 
 	grep -rl -E 'gemm|GEMM' ./Modules/*.f90 | python ./GPU/scripts/addPhigemmSymbs.py
+	grep -rl -E 'gemm|GEMM' ./LAXlib/*.f90 | python ./GPU/scripts/addPhigemmSymbs.py
 endif
 	( cd Modules ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi )
 
 libs : mods
 	( cd clib ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi )
-	( cd flib ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= $(FLIB_TARGETS) ; \
-	else $(MAKE) $(MFLAGS) TLDEPS= $(FLIB_TARGETS) ; fi )
 
 gpu-mods : mods
 	( cd GPU/Modules ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
@@ -208,8 +208,8 @@ links : bindir
 clean : clean-gpu
 	touch make.sys
 	for dir in \
-		CPV FFTXlib Modules PW PH NEB \
-		clib flib upftools \
+		CPV LAXlib FFTXlib Modules PW PH NEB \
+		clib upftools \
 		dev-tools extlibs Environ \
 	; do \
 	    if test -d $$dir ; then \
@@ -230,7 +230,7 @@ clean-gpu :
 	touch make.sys
 ifeq ($(PHIGEMM_SYMBOLS),1)
 	for dir in \
-        CPV/src Modules PW/src PHonon/PH NEB/src \
+        LAXlib CPV/src Modules PW/src PHonon/PH NEB/src \
 	; do \
 		grep -rl -E 'gemm|GEMM' $$dir/*.f90 | python ./GPU/scripts/remPhigemmSymbs.py ; \
 	done

install/configure

@@ -2879,6 +2879,17 @@ case $build_os in *\ *) build_os=`echo "$build_os" | sed 's/ /-/g'`;; esac
 
 
 
+# Extract version
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking Quantum ESPRESSO version" >&5
+$as_echo_n "checking Quantum ESPRESSO version... " >&6; }
+version=`grep version_number ${topdir}/Modules/version.f90 | cut -d\' -f2`
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $version" >&5
+$as_echo "$version" >&6; }
+case $version in
+  5.4.0   ) ;;
+  *) as_fn_error $? "Cannot compile against this version of Quantum ESPRESSO. Use v5.4" "$LINENO" 5 ;;
+esac
+
 # many HPC systems are configured so that running parallel programs
 # interactively is disabled: on those systems, AC_PROG_FC / _F77 / _CC
 # would fail because they can't run the compiled executables.
@@ -9751,7 +9762,7 @@ $as_echo "$as_me: WARNING: CUDA has not been detected" >&2;}
 	    cuda_path=`dirname $NVCC`
 	    cuda_path=`dirname $cuda_path`
 
-	    cuda_libs="-L$cuda_path/lib64 -lcublas  -lcufft -lcudart"
+	    cuda_libs="-L$cuda_path/lib64 -lcublas  -lcufft -lcudart -lstdc++"
 
 	    try_dflags="$try_dflags -D__CUDA"
         have_cuda=1

install/configure.ac

@@ -243,6 +243,15 @@ if test "$topdir" = "" ; then topdir="`pwd`/../" ; fi
 # check system type (no cross-compilation for now)
 AC_CANONICAL_BUILD
 
+# Extract version
+AC_MSG_CHECKING([Quantum ESPRESSO version])
+version=`grep version_number ${topdir}/Modules/version.f90 | cut -d\' -f2`
+AC_MSG_RESULT([$version])
+case $version in
+  5.4.0   ) ;;
+  *) AC_MSG_ERROR([Cannot compile against this version of Quantum ESPRESSO. Use v5.4]) ;;
+esac
+
 # many HPC systems are configured so that running parallel programs
 # interactively is disabled: on those systems, AC_PROG_FC / _F77 / _CC
 # would fail because they can't run the compiled executables.
@@ -2204,7 +2213,7 @@ then
 	    cuda_path=`dirname $NVCC`
 	    cuda_path=`dirname $cuda_path`
 
-	    cuda_libs="-L$cuda_path/lib64 -lcublas  -lcufft -lcudart"
+	    cuda_libs="-L$cuda_path/lib64 -lcublas  -lcufft -lcudart -lstdc++"
 
 	    try_dflags="$try_dflags -D__CUDA"    
         have_cuda=1

install/make.sys.in

@@ -161,7 +161,7 @@ PHIGEMM_INTERNAL = @phigemm_switch@
 PHIGEMM_SYMBOLS  = @phigemm_symbols@
 MAGMA_INTERNAL   = @magma_switch@
 
-LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a 
+LIBOBJS        = ../flib/ptools.a ../clib/clib.a ../iotk/src/libiotk.a 
 LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
 
 # wget or curl - useful to download from network