quantum-expresso: fix for Fujitsu compiler (#21368)

5 files changed, 98 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/fj-fox.patch b/var/spack/repos/builtin/packages/quantum-espresso/fj-fox.patch
new file mode 100644
index 0000000000..d4fb79ab2c
--- /dev/null
+++ b/var/spack/repos/builtin/packages/quantum-espresso/fj-fox.patch
@@ -0,0 +1,10 @@
+--- spack-src/install/extlibs_makefile.org	2021-01-22 10:11:00.527343202 +0900
++++ spack-src/install/extlibs_makefile	2021-01-22 10:15:24.319956918 +0900
+@@ -89,6 +89,7 @@
+         mkdir ../FoX; \
+ 	(gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \
+ 	cd ../FoX/fox/; export FC=$(F90); export FCFLAGS="$(FOX_FLAGS)"; \
++	sed -i 's/"-out " "-o "/"-o " "-out "/' configure; \
+ 	./configure --prefix=$(TOPDIR)/FoX ;\
+ 	$(MAKE) install; cd ../; rm -fr fox;fi
+ # ELPA
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/fj-intent.6.4.1.patch b/var/spack/repos/builtin/packages/quantum-espresso/fj-intent.6.4.1.patch
new file mode 100644
index 0000000000..7266a9b568
--- /dev/null
+++ b/var/spack/repos/builtin/packages/quantum-espresso/fj-intent.6.4.1.patch
@@ -0,0 +1,11 @@
+--- spack-src/PHonon/Gamma/dgradcorr.f90.org	2021-01-27 16:41:04.692204340 +0900
++++ spack-src/PHonon/Gamma/dgradcorr.f90	2021-01-27 16:44:03.877839298 +0900
+@@ -22,7 +22,7 @@
+ 
+   REAL(DP), INTENT(IN) :: rho (dfft%nnr, nspin), grho (3, dfft%nnr, nspin), &
+        g (3, dfft%ngm)
+-  REAL(DP), INTENT(OUT):: drho (dfft%nnr,nspin),&
++  REAL(DP), INTENT(IN):: drho (dfft%nnr,nspin),&
+        dvxc_rr(dfft%nnr, nspin, nspin), dvxc_sr (dfft%nnr, nspin, nspin), &
+        dvxc_ss (dfft%nnr,nspin, nspin), dvxc_s (dfft%nnr, nspin, nspin)
+   REAL(DP), INTENT(INOUT) ::  dvxc (dfft%nnr, nspin)
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/fj.6.5.patch b/var/spack/repos/builtin/packages/quantum-espresso/fj.6.5.patch
new file mode 100644
index 0000000000..503a0e9ecf
--- /dev/null
+++ b/var/spack/repos/builtin/packages/quantum-espresso/fj.6.5.patch
@@ -0,0 +1,23 @@
+--- spack-src/install/configure.org	2021-01-22 12:21:20.196915072 +0900
++++ spack-src/install/configure	2021-01-22 12:24:47.562530103 +0900
+@@ -3127,6 +3127,7 @@
+         pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
+         gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
+         nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
++	frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
+         xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
+         #
+         if test "$ifort_version" != ""
+@@ -3160,6 +3161,12 @@
+                 echo "${ECHO_T}xlf (version unknonw)"
+                 f90_in_mpif90="xlf"
+                 try_dflags="-D__XLF"
++	elif test "$frt_version" != ""
++	then
++		version=`echo $frt_version | cut -d" " -f 5`
++		echo "${ECHO_T}frt $version"
++		f90_in_mpif90="frt"
++		try_foxflags="-D__FUJITSU"
+         else
+                 echo "${ECHO_T}unknown, assuming gfortran"
+                 f90_in_mpif90="gfortran"
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/fj.6.6.patch b/var/spack/repos/builtin/packages/quantum-espresso/fj.6.6.patch
new file mode 100644
index 0000000000..7b2db5d8d5
--- /dev/null
+++ b/var/spack/repos/builtin/packages/quantum-espresso/fj.6.6.patch
@@ -0,0 +1,23 @@
+--- spack-src/install/configure.org	2021-01-15 09:27:53.000000000 +0900
++++ spack-src/install/configure	2021-01-15 09:26:53.000000000 +0900
+@@ -3200,6 +3200,7 @@
+         nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
+         xlf_version=`$mpif90 -v 2>&1 | grep "xlf"`
+         armflang_version=`$mpif90 -v 2>&1 | grep "Arm C/C++/Fortran Compiler version"`
++        frt_version=`$mpif90 -v 2>&1 | grep "Fujitsu Fortran Compiler"`
+         #
+         if test "$ifort_version" != ""
+         then
+@@ -3237,6 +3238,12 @@
+                 f90_minor_version=`echo $version | cut -d. -f2`
+                 f90_in_mpif90="armflang"
+                 try_foxflags="-D__PGI"
++        elif test "$frt_version" != ""
++        then
++                version=`echo $frt_version | cut -d" " -f 5`
++                echo "${ECHO_T}frt $version"
++                f90_in_mpif90="frt"
++                try_foxflags="-D__FUJITSU"
+         else
+                 echo "${ECHO_T}unknown, assuming gfortran"
+                 f90_in_mpif90="gfortran"
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index a8604764f1..de522827b4 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -226,6 +226,16 @@ class QuantumEspresso(Package):
     patch('https://gitlab.com/QEF/q-e/-/commit/cf1fedefc20d39f5cd7551ded700ea4c77ad6e8f.diff',
           sha256='8f179663a8d031aff9b1820a32449942281195b6e7b1ceaab1f729651b43fa58',
           when='+patch@6.6')
+    # QE 6.5 INTENT(OUT) without settig value in tetra_weights_only(..., ef):
+    # For Fujitsu compiler
+    patch('https://gitlab.com/QEF/q-e/-/commit/8f096b53e75026701c681c508e2c24a9378c0950.diff',
+          sha256='f4f1cce4182b57ac797c8f6ec8460fe375ee96385fcd8f6a61e1460bc957eb67',
+          when='+patch@6.5')
+    # QE 6.5 Fix INTENT
+    # For Fujitsu compiler
+    patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff',
+          sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c',
+          when='+patch@6.5')
     # QE 6.3 requires multiple patches to fix MKL detection
     # There may still be problems on Mac with MKL detection
     patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff',
@@ -244,9 +254,28 @@ class QuantumEspresso(Package):
           sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
           when='+patch@6.4.1:6.5.0')
 
+    # QE 6.4.1 Fix intent for Fujitsu compiler
+    patch('fj-intent.6.4.1.patch', when='+patch@6.4.1')
+    # QE 6.4.1 Fix intent
+    patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff',
+          sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c',
+          when='+patch@6.4.1')
+
+    # QE 6.4.1 Small fixes for XLF compilation
+    patch('https://gitlab.com/QEF/q-e/-/commit/cf088926d68792cbaea48960c222e336a3965df6.diff',
+          sha256='bbceba1fb08d01d548d4393bbcaeae966def13f75884268a0f84448457b8eaa3',
+          when='+patch@6.4.1:6.5.0')
+
     # Configure updated to work with NVIDIA compilers
     patch('nvhpc.patch', when='@6.5 %nvhpc')
 
+    # Configure updated to work with Fujitsu compilers
+    patch('fj.6.5.patch', when='@6.5+patch %fj')
+    patch('fj.6.6.patch', when='@6.6:6.7+patch %fj')
+
+    # extlibs_makefile updated to work with fujitsu compilers
+    patch('fj-fox.patch', when='+patch %fj')
+
     # Spurious problems running in parallel the Makefile
     # generated by the configure
     parallel = False
@@ -347,6 +376,8 @@ class QuantumEspresso(Package):
             else:
                 scalapack_option = 'yes'
             options.append('--with-scalapack={0}'.format(scalapack_option))
+            scalapack_lib = spec['scalapack'].libs
+            options.append('SCALAPACK_LIBS={0}'.format(scalapack_lib))
 
         if '+elpa' in spec: