AOCC support for QE 6.7 (#22664)

Adding qe_6.7_aocc_support

2 files changed, 86 insertions, 1 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
new file mode 100644
index 0000000000..69d5293ab8
--- /dev/null
+++ b/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch
@@ -0,0 +1,58 @@
+--- 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 @@
+         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"`
+         #
+         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" != ""
+         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"
+         ;;
++*:mpif90 )
++		try_cc="mpicc $try_cc"
++		;;
+ cray*:* )
+         try_cc="cc"
+         ;;
+@@ -4017,6 +4029,15 @@
+         try_dflags="$try_dflags -D__PGI"
+         have_cpp=1
+         ;;
++*:*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
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 5188568b19..929ccbbea9 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -266,6 +266,9 @@ class QuantumEspresso(Package):
           sha256='bbceba1fb08d01d548d4393bbcaeae966def13f75884268a0f84448457b8eaa3',
           when='+patch@6.4.1:6.5.0')
 
+    # Configure updated to work with AOCC compilers
+    patch('configure_aocc.patch', when='@6.7 %aocc')
+
     # Configure updated to work with NVIDIA compilers
     patch('nvhpc.patch', when='@6.5 %nvhpc')
 
@@ -346,6 +349,15 @@ class QuantumEspresso(Package):
             fftw_ld_flags = spec['fftw'].libs.ld_flags
             options.append('FFT_LIBS={0}'.format(fftw_ld_flags))
 
+        if '^amdfftw' in spec:
+            fftw_prefix = spec['amdfftw'].prefix
+            options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include))
+            if '+openmp' in spec:
+                fftw_ld_flags = spec['amdfftw:openmp'].libs.ld_flags
+            else:
+                fftw_ld_flags = spec['amdfftw'].libs.ld_flags
+            options.append('FFT_LIBS={0}'.format(fftw_ld_flags))
+
         # External BLAS and LAPACK requires the correct link line into
         # BLAS_LIBS, do no use LAPACK_LIBS as the autoconf scripts indicate
         # that this variable is largely ignored/obsolete.
@@ -394,9 +406,24 @@ class QuantumEspresso(Package):
 
             options.extend([
                 '--with-elpa-include={0}'.format(elpa_include),
-                '--with-elpa-lib={0}'.format(elpa.libs[0])
+                '--with-elpa-version={0}'.format(elpa.version.version[0]),
             ])
 
+            elpa_suffix = '_openmp' if '+openmp' in elpa else ''
+
+            # Currently AOCC support only static libraries of ELPA
+            if '%aocc' in spec:
+                options.extend([
+                    '--with-elpa-lib={0}'.format(
+                        join_path(elpa.prefix.lib,
+                                  'libelpa{elpa_suffix}.a'
+                                  .format(elpa_suffix=elpa_suffix)))
+                ])
+            else:
+                options.extend([
+                    '--with-elpa-lib={0}'.format(elpa.libs[0])
+                ])
+
         if spec.variants['hdf5'].value != 'none':
             options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
             if spec.satisfies('@6.4.1,6.5'):