quantum-espresso: update patch for AOCC support (#25144)

Co-authored-by: mohan002 <mohbabul@amd.com>

1 files changed, 60 insertions, 46 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch b/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch
index 69d5293ab8..fcfae27854 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch
+++ b/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch
@@ -1,58 +1,72 @@
---- spack-src/install/configure.orig	2021-02-11 13:56:58.900212951 +0530
-+++ spack-src/install/configure	2021-02-11 15:19:54.726403962 +0530
-@@ -3203,6 +3203,7 @@
+diff --git a/install/configure b/install/configure_aocc
+index 66337d1..d2c04af 100755
+--- a/install/configure
++++ b/install/configure_aocc
+@@ -3203,6 +3203,7 @@ case "$arch" in
          nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
          xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
          armflang_version=`$mpif90 -v 2>&1 | grep "Arm C/C++/Fortran Compiler version"`
-+		aoccflang_version=`$mpif90 -v 2>&1 | grep "AMD clang version"`
++        aoccflang_version=`$mpif90 -v 2>&1 | grep "AMD clang version"`
          #
          if test "$ifort_version" != ""
          then
-@@ -3227,6 +3228,12 @@
-                 f90_minor_version=`echo $version | cut -d. -f2`
-                 echo "${ECHO_T}gfortran $f90_major_version.$f90_minor_version"
-                 f90_in_mpif90="gfortran"
-+		elif test "$aoccflang_version" != ""
-+		then
-+				version=`echo $aoccflang_version | cut -d" " -f 5`
-+				echo "${ECHO_T}mpif90 $version"
-+				f90_in_mpif90="mpif90"
-+				try_foxflags="-D__PGI"
-         elif test "$nagfor_version" != ""
+@@ -3215,6 +3216,12 @@ case "$arch" in
+                 version=`echo $nvfortran_version | cut -d ' ' -f2`
+                 echo "${ECHO_T}nvfortran $version"
+                 f90_in_mpif90="nvfortran"
++        elif test "$aoccflang_version" != ""
++        then
++                version=`echo $aoccflang_version | cut -d" " -f 5`
++                echo "${ECHO_T}mpif90 $version"
++                f90_in_mpif90="mpif90"
++                try_foxflags="-D__PGI"
+         elif test "$pgf_version" != ""
          then
-                 # NAG 6.0 has the codename attached to version number... annoying
-@@ -3327,6 +3334,8 @@
-         f90_flavor=ifort
-     elif $f90 -V 2>&1 | grep -q "^pgf" ; then
-         f90_flavor=pgf
-+	elif $f90 -v 2>&1 | grep -q "AMD clang version" ; then
-+		f90_flavor=mpif90
-     elif $f90 -v 2>&1 | grep -q "gcc version" ; then
-         f90_flavor=gfortran
-     elif $f90 -V 2>&1 | grep -q "Cray Fortran" ; then
-@@ -3385,6 +3394,9 @@
- *:pgf90 )
-         try_cc="pgcc $try_cc"
+                 version=`echo $pgf_version | cut -d ' ' -f2`
+@@ -3397,6 +3404,9 @@ ppc64-bg*:*xlf90_r )
+ ppc64-bg*:*xlf90 )
+         try_cc="bgxlc"
          ;;
 +*:mpif90 )
-+		try_cc="mpicc $try_cc"
-+		;;
- cray*:* )
-         try_cc="cc"
++        try_cc="mpicc $try_cc"
++        ;;
+ ppc64:*xlf* | ppc64le:*xlf* )
+         try_cc="xlc_r $try_cc"
          ;;
-@@ -4017,6 +4029,15 @@
-         try_dflags="$try_dflags -D__PGI"
-         have_cpp=1
+@@ -3779,6 +3789,10 @@ necsx:* )
+ ppc64le:* )
+         try_cflags="-O3"
+         ;;
++x86_64:* )
++        try_cflags="-Ofast -Mstack_arrays"
++        try_dflags="-D__OPENMP"
++        ;;
+ ppc64-bg:* )
+         try_cflags="-O3 -q32"
+         ;;
+@@ -3915,6 +3929,16 @@ crayxt*:cray* )
+         try_dflags="$try_dflags -D__CRAY"
+         have_cpp=0
          ;;
 +*:*mpif90 )
-+	try_fflags="-O3 -g"
-+		try_fflags_openmp="-fopenmp"
-+		try_f90flags="\$(FFLAGS) -cpp"
-+		try_fflags_noopt="-O0 -g"
-+		try_ldflags="-g"
-+		try_ldflags_openmp="-pthread -fopenmp"
-+		try_ldflags_static="-static"
-+		;;
- *:*gfortran )
- 	try_fflags="-O3 -g"
-         if test "$f90_major_version" -ge "10"; then
++        try_fflags="-Ofast -Mstack_arrays"
++        try_fflags_openmp="-fopenmp"
++        try_f90flags=" \$(FFLAGS) -cpp -Ofast -Mpreprocess -Mstack_arrays"
++        try_foxflags="-D__PGI"
++        try_fflags_noopt="-O0"
++        try_ldflags=""
++        try_ldflags_openmp="-fopenmp"
++        try_ldflags_static="-static"
++        ;;
+ crayxt*:pgf* )
+ # see comment above for pgf*
+ 	    try_fflags_nomain="-Mnomain"
+@@ -7815,7 +7839,7 @@ $as_echo "$as_me: WARNING: *** HDF5 version must be 1.8.16 or later" >&2;};
+              if test $with_hdf5_libs -eq 1; then
+                 hdf5_libs=$with_hdf5_libline
+              else
+-                hdf5_libs=`$with_hdf5_path/bin/h5pfc -show | awk -F'-L' '{$1=""; for (i=2; i<=NF;i++) $i="-L"$i; print $0}'`
++                hdf5_libs=`$with_hdf5_path/bin/h5pfc -show | awk -F'-L' '{$1=""; for (i=2; i<=NF;i++) $i="-L"$i; print $0}' | xargs`
+              fi
+          elif command -v h5pfc >/dev/null; then
+              if test $with_hdf5_libs -eq 1; then