abinit: fix detection of Fujitsu compiler (#22239)

2 files changed, 158 insertions, 31 deletions

diff --git a/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
index 3df7dc6a27..bc179c7cd2 100644
--- a/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
+++ b/var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
@@ -1,7 +1,38 @@
 diff -uprN spack-src.org/configure spack-src/configure
---- spack-src.org/configure	2019-01-17 20:37:58.000000000 +0900
-+++ spack-src/configure	2021-02-26 09:01:06.656123015 +0900
-@@ -14655,6 +14655,7 @@ $as_echo "$as_me:${as_lineno-$LINENO}: $
+--- spack-src.org/configure	2021-03-11 13:52:52.000000000 +0900
++++ spack-src/configure	2021-03-11 14:14:36.000000000 +0900
+@@ -14183,7 +14183,10 @@ $as_echo "#define FC_OPEN64 1" >>confdef
+ 
+ 
+     fc_info_string=`${FC} -V 2>/dev/null | head -n 1`
+-  abi_result=`echo "${fc_info_string}" | grep '^Fujitsu Fortran'`
++    if test "${fc_info_string}" = ""; then
++      fc_info_string=`${FC} -V 2>&1 | head -n 1`
++    fi
++  abi_result=`echo "${fc_info_string}" | grep 'Fujitsu Fortran'`
+   if test "${abi_result}" = ""; then
+     abi_result="no"
+     fc_info_string=""
+@@ -14194,9 +14197,17 @@ $as_echo "#define FC_OPEN64 1" >>confdef
+ $as_echo "#define FC_FUJITSU 1" >>confdefs.h
+ 
+     abi_fc_vendor="fujitsu"
+-    abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //;s/ .*//'`
++    abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //'`
+     if test "${abi_fc_version}" = "${abi_result}"; then
+       abi_fc_version="unknown"
++    else
++      abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Driver //;s/ .*//'`
++    fi
++    if test "${abi_fc_version}" = "unknown"; then
++      abi_fc_version=`echo "${abi_result}" | sed -e 's/.*Compiler //;s/ .*//'`
++      if test "${abi_fc_version}" = "${abi_result}"; then
++        abi_fc_version="unknown"
++      fi
+     fi
+     abi_result="yes"
+   fi
+@@ -14655,6 +14666,7 @@ $as_echo "$as_me:${as_lineno-$LINENO}: $
  # gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
  # LIBRARY_PATH; skip all such settings.
  ac_fc_v_output=`eval $ac_link 5>&1 2>&1 |
@@ -9,9 +40,104 @@ diff -uprN spack-src.org/configure spack-src/configure
    sed '/^Driving:/d; /^Configured with:/d;
        '"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
  $as_echo "$ac_fc_v_output" >&5
+@@ -16392,15 +16404,29 @@ $as_echo_n "checking which fc hints to a
+       ;;
+     fujitsu)
+       abi_fc_vendor_hnt="fujitsu"
+-      abi_fc_version_hnt="default"
+       abi_sys_spec_hnt="default"
+-      FCFLAGS_FIXEDFORM='-Fixed -X7'
+-      FCFLAGS_FREEFORM='-Free -X9'
+-      FCFLAGS_MODDIR='-M $(abinit_moddir)'
+-      FCFLAGS_HINTS='-Am -Ee -Ep'
+-      abi_fc_wrap='yes'
+-      FCFLAGS_OPENMP='--openmp'
+-      FCFLAGS_PIC='-K PIC'
++      case "${abi_fc_version}" in
++        4.[0-9]*)
++          abi_fc_version_hnt="4.x"
++          FCFLAGS_FIXEDFORM='-Fixed -X7'
++          FCFLAGS_FREEFORM='-Free -X9'
++          FCFLAGS_MODDIR='-M $(abinit_moddir)'
++          FCFLAGS_HINTS=''
++          abi_fc_wrap='no'
++          FCFLAGS_OPENMP='-Kopenmp'
++          FCFLAGS_PIC='-K PIC'
++          ;;
++        *)
++          abi_fc_version_hnt="default"
++          FCFLAGS_FIXEDFORM='-Fixed -X7'
++          FCFLAGS_FREEFORM='-Free -X9'
++          FCFLAGS_MODDIR='-M $(abinit_moddir)'
++          FCFLAGS_HINTS='-Am -Ee -Ep'
++          abi_fc_wrap='yes'
++          FCFLAGS_OPENMP='--openmp'
++          FCFLAGS_PIC='-K PIC'
++          ;;
++      esac   # [case: abi_fc_version, indent: 2, item: True]
+       ;;
+     pathscale)
+       abi_fc_vendor_hnt="pathscale"
+@@ -18085,22 +18111,43 @@ $as_echo_n "checking which fc optimizati
+       ;;
+     fujitsu)
+       abi_fc_vendor_opt="fujitsu"
+-      abi_fc_version_opt="default"
+       abi_cpu_spec_opt="default"
+-      case "${enable_optim}" in
+-        aggressive)
+-          enable_optim_opt="aggressive"
+-          FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
+-          ;;
+-        safe)
+-          enable_optim_opt="safe"
+-          FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
++      case "${abi_fc_version}" in
++        4.[0-9]*)
++          abi_fc_version_opt="4.x"
++          case "${enable_optim}" in
++            aggressive)
++              enable_optim_opt="aggressive"
++              FCFLAGS_OPTIM="-Kfast -Koptmsg=2 -Nlst=t"
++              ;;
++            safe)
++              enable_optim_opt="safe"
++              FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
++              ;;
++            standard)
++              enable_optim_opt="standard"
++              FCFLAGS_OPTIM="-O2 -Koptmsg=2 -Nlst=t"
++              ;;
++          esac   # [case: enable_optim, indent: 4, item: True]
+           ;;
+-        standard)
+-          enable_optim_opt="standard"
+-          FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
++        *)
++          abi_fc_version_opt="default"
++          case "${enable_optim}" in
++            aggressive)
++              enable_optim_opt="aggressive"
++              FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
++              ;;
++            safe)
++              enable_optim_opt="safe"
++              FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
++              ;;
++            standard)
++              enable_optim_opt="standard"
++              FCFLAGS_OPTIM="-Of -X9 -Ps -Wv,-md"
++              ;;
++          esac   # [case: enable_optim, indent: 4, item: True]
+           ;;
+-      esac   # [case: enable_optim, indent: 2, item: True]
++      esac   # [case: abi_fc_version, indent: 2, item: True]
+       ;;
+     pathscale)
+       abi_fc_vendor_opt="pathscale"
 diff -uprN spack-src.org/src/43_wvl_wrappers/m_abi2big.F90 spack-src/src/43_wvl_wrappers/m_abi2big.F90
---- spack-src.org/src/43_wvl_wrappers/m_abi2big.F90	2019-01-17 20:49:35.000000000 +0900
-+++ spack-src/src/43_wvl_wrappers/m_abi2big.F90	2021-02-26 09:01:06.657122997 +0900
+--- spack-src.org/src/43_wvl_wrappers/m_abi2big.F90	2021-03-11 13:52:54.000000000 +0900
++++ spack-src/src/43_wvl_wrappers/m_abi2big.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -1333,10 +1333,10 @@ subroutine wvl_setngfft(me_wvl, mgfft, n
  
  !Arguments ------------------------------------
@@ -26,8 +152,8 @@ diff -uprN spack-src.org/src/43_wvl_wrappers/m_abi2big.F90 spack-src/src/43_wvl_
  !Local variables-------------------------------
  !scalars
 diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90 spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90
---- spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90	2019-01-17 20:49:32.000000000 +0900
-+++ spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90	2021-02-26 09:01:06.657122997 +0900
+--- spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90	2021-03-11 13:52:54.000000000 +0900
++++ spack-src/src/43_wvl_wrappers/m_wvl_denspot.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -96,7 +96,7 @@ subroutine wvl_denspot_set(den,gth_param
    real(dp), intent(in) :: rprimd(3, 3)
    real(dp), intent(in) :: wvl_frmult,wvl_crmult
@@ -38,8 +164,8 @@ diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_denspot.F90 spack-src/src/43_
    type(pseudopotential_gth_type),intent(in)::gth_params
  
 diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90 spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90
---- spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90	2019-01-17 20:49:33.000000000 +0900
-+++ spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90	2021-02-26 09:01:06.657122997 +0900
+--- spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90	2021-03-11 13:52:54.000000000 +0900
++++ spack-src/src/43_wvl_wrappers/m_wvl_wfs.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -103,7 +103,7 @@ subroutine wvl_wfs_set(alphadiis, spinma
   integer, intent(in) :: natom, nkpt, nsppol, nspinor, nband, nwfshist,me,nproc
   real(dp), intent(in) :: spinmagntarget, wvl_crmult, wvl_frmult, alphadiis
@@ -50,8 +176,8 @@ diff -uprN spack-src.org/src/43_wvl_wrappers/m_wvl_wfs.F90 spack-src/src/43_wvl_
  !arrays
   real(dp), intent(in) :: kpt(3,nkpt)
 diff -uprN spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90 spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90
---- spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90	2019-01-17 20:49:35.000000000 +0900
-+++ spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90	2021-02-26 09:01:06.658122980 +0900
+--- spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90	2021-03-11 13:52:52.000000000 +0900
++++ spack-src/src/52_fft_mpi_noabirule/m_fftw3.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -4588,7 +4588,7 @@ subroutine fftw3_mpiback_wf(cplexwf,ndat
   integer,intent(in) :: cplexwf,ndat,n1,n2,n3,nd1,nd2,nd3proc
   integer,intent(in) :: max1,max2,max3,m1,m2,m3,md1,md2proc,md3,comm_fft
@@ -107,8 +233,8 @@ diff -uprN spack-src.org/src/52_fft_mpi_noabirule/m_fftw3.F90 spack-src/src/52_f
  !Local variables-------------------------------
  !scalars
 diff -uprN spack-src.org/src/62_poisson/m_psolver.F90 spack-src/src/62_poisson/m_psolver.F90
---- spack-src.org/src/62_poisson/m_psolver.F90	2019-01-17 20:49:26.000000000 +0900
-+++ spack-src/src/62_poisson/m_psolver.F90	2021-02-26 09:01:06.659122963 +0900
+--- spack-src.org/src/62_poisson/m_psolver.F90	2021-03-11 13:52:55.000000000 +0900
++++ spack-src/src/62_poisson/m_psolver.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -118,7 +118,7 @@ subroutine psolver_rhohxc(enhartr, enxc,
    integer,intent(in)            :: usexcnhat,usepaw,xclevel
    real(dp),intent(in)           :: rprimd(3,3)
@@ -145,8 +271,8 @@ diff -uprN spack-src.org/src/62_poisson/m_psolver.F90 spack-src/src/62_poisson/m
    !Local variables-------------------------------
  #if defined HAVE_BIGDFT
 diff -uprN spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90 spack-src/src/62_wvl_wfs/m_wvl_psi.F90
---- spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90	2019-01-17 20:49:14.000000000 +0900
-+++ spack-src/src/62_wvl_wfs/m_wvl_psi.F90	2021-02-26 09:01:06.659122963 +0900
+--- spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90	2021-03-11 13:52:54.000000000 +0900
++++ spack-src/src/62_wvl_wfs/m_wvl_psi.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -248,16 +248,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX
  !scalars
   integer, intent(in) :: me, nproc, itrp, iter, iscf, natom, nfft, nspden
@@ -177,9 +303,21 @@ diff -uprN spack-src.org/src/62_wvl_wfs/m_wvl_psi.F90 spack-src/src/62_wvl_wfs/m
   type(MPI_type),intent(in) :: mpi_enreg
   type(dataset_type),intent(in) :: dtset
   type(energies_type),intent(inout) :: energies
+diff -uprN spack-src.org/src/67_common/m_mklocl_realspace.F90 spack-src/src/67_common/m_mklocl_realspace.F90
+--- spack-src.org/src/67_common/m_mklocl_realspace.F90	2021-03-11 13:52:53.000000000 +0900
++++ spack-src/src/67_common/m_mklocl_realspace.F90	2021-03-11 14:06:53.000000000 +0900
+@@ -1703,7 +1703,7 @@ subroutine local_forces_wvl(iproc,natom,
+ !arrays
+  real(dp),intent(in) :: rxyz(3,natom)
+  real(dp),dimension(*),intent(in) :: rho,pot
+- real(dp),intent(out) :: floc(3,natom)
++ real(dp),intent(inout) :: floc(3,natom)
+ 
+ !Local variables -------------------------
+ #if defined HAVE_BIGDFT
 diff -uprN spack-src.org/src/67_common/mkcore_wvl.F90 spack-src/src/67_common/mkcore_wvl.F90
---- spack-src.org/src/67_common/mkcore_wvl.F90	2019-01-17 20:49:30.000000000 +0900
-+++ spack-src/src/67_common/mkcore_wvl.F90	2021-02-26 09:01:06.660122945 +0900
+--- spack-src.org/src/67_common/mkcore_wvl.F90	2021-03-11 13:52:53.000000000 +0900
++++ spack-src/src/67_common/mkcore_wvl.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -138,7 +138,7 @@ subroutine mkcore_wvl(atindx1,corstr,grx
   integer,intent(in) :: atindx1(natom),nattyp(ntypat)
   real(dp),intent(in) :: rprimd(3,3),xccc1d(n1xccc,6,ntypat),xcccrc(ntypat),xred(3,natom)
@@ -200,21 +338,9 @@ diff -uprN spack-src.org/src/67_common/mkcore_wvl.F90 spack-src/src/67_common/mk
   type(pawtab_type),intent(in) :: pawtab(ntypat)
   type(pawrad_type),intent(in) :: pawrad(ntypat)
  
-diff -uprN spack-src.org/src/67_common/m_mklocl_realspace.F90 spack-src/src/67_common/m_mklocl_realspace.F90
---- spack-src.org/src/67_common/m_mklocl_realspace.F90	2019-01-17 20:49:35.000000000 +0900
-+++ spack-src/src/67_common/m_mklocl_realspace.F90	2021-02-26 09:01:06.659122963 +0900
-@@ -1703,7 +1703,7 @@ subroutine local_forces_wvl(iproc,natom,
- !arrays
-  real(dp),intent(in) :: rxyz(3,natom)
-  real(dp),dimension(*),intent(in) :: rho,pot
-- real(dp),intent(out) :: floc(3,natom)
-+ real(dp),intent(inout) :: floc(3,natom)
- 
- !Local variables -------------------------
- #if defined HAVE_BIGDFT
 diff -uprN spack-src.org/src/98_main/abinit.F90 spack-src/src/98_main/abinit.F90
---- spack-src.org/src/98_main/abinit.F90	2019-01-17 20:49:35.000000000 +0900
-+++ spack-src/src/98_main/abinit.F90	2021-02-26 09:01:06.660122945 +0900
+--- spack-src.org/src/98_main/abinit.F90	2021-03-11 13:52:55.000000000 +0900
++++ spack-src/src/98_main/abinit.F90	2021-03-11 14:06:53.000000000 +0900
 @@ -261,7 +261,7 @@ program abinit
     open(unit=ab_out,file=filnam(2),form='formatted',status='new', action="write", iomsg=message, iostat=ios)
  #endif
diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py
index 3500798a38..1cc464fb53 100644
--- a/var/spack/repos/builtin/packages/abinit/package.py
+++ b/var/spack/repos/builtin/packages/abinit/package.py
@@ -96,6 +96,7 @@ class Abinit(AutotoolsPackage):
 
     patch('rm_march_settings.patch')
 
+    # Fix detection of Fujitsu compiler
     # Fix configure not to collect the option that causes an error
     # Fix intent(out) and unnecessary rewind to avoid compile error
     patch('fix_for_fujitsu.patch', when='%fj')