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abinit: updated patch for Fujitsu compilers (#22009)

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m-shunji 2021-03-10 17:58:38 +09:00 committed by GitHub
parent 1492461b8e
commit 55c1e76408
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 52 additions and 38 deletions
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83
var/spack/repos/builtin/packages/abinit/fix_for_fujitsu.patch
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@ -1,6 +1,17 @@
diff -uprN src/43_wvl_wrappers/m_abi2big.F90 src/43_wvl_wrappers/m_abi2big.F90
--- src/43_wvl_wrappers/m_abi2big.F90 2019-01-17 20:49:35.000000000 +0900
+++ src/43_wvl_wrappers/m_abi2big.F90 2019-05-21 15:05:23.000000000 +0900
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}: $
# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
# LIBRARY_PATH; skip all such settings.
ac_fc_v_output=`eval $ac_link 5>&1 2>&1 |
+ sed -r "s/(\-L)(\/[^ ]+)+(\/bin\/\.\.\/lib64\/nofjobj)//g" |
sed '/^Driving:/d; /^Configured with:/d;
'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
$as_echo "$ac_fc_v_output" >&5
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
@@ -1333,10 +1333,10 @@ subroutine wvl_setngfft(me_wvl, mgfft, n
!Arguments ------------------------------------
@ -14,9 +25,9 @@ diff -uprN src/43_wvl_wrappers/m_abi2big.F90 src/43_wvl_wrappers/m_abi2big.F90
!Local variables-------------------------------
!scalars
diff -uprN src/43_wvl_wrappers/m_wvl_denspot.F90 src/43_wvl_wrappers/m_wvl_denspot.F90
--- src/43_wvl_wrappers/m_wvl_denspot.F90 2019-01-17 20:49:32.000000000 +0900
+++ src/43_wvl_wrappers/m_wvl_denspot.F90 2019-05-21 15:06:21.000000000 +0900
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
@@ -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
@ -26,9 +37,9 @@ diff -uprN src/43_wvl_wrappers/m_wvl_denspot.F90 src/43_wvl_wrappers/m_wvl_densp
type(wvl_internal_type),intent(in) :: wvl
type(pseudopotential_gth_type),intent(in)::gth_params
diff -uprN src/43_wvl_wrappers/m_wvl_wfs.F90 src/43_wvl_wrappers/m_wvl_wfs.F90
--- src/43_wvl_wrappers/m_wvl_wfs.F90 2019-01-17 20:49:33.000000000 +0900
+++ src/43_wvl_wrappers/m_wvl_wfs.F90 2019-05-21 15:07:08.000000000 +0900
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
@@ -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
@ -38,9 +49,9 @@ diff -uprN src/43_wvl_wrappers/m_wvl_wfs.F90 src/43_wvl_wrappers/m_wvl_wfs.F90
type(wvl_internal_type), intent(in) :: wvl
!arrays
real(dp), intent(in) :: kpt(3,nkpt)
diff -uprN src/52_fft_mpi_noabirule/m_fftw3.F90 src/52_fft_mpi_noabirule/m_fftw3.F90
--- src/52_fft_mpi_noabirule/m_fftw3.F90 2019-01-17 20:49:35.000000000 +0900
+++ src/52_fft_mpi_noabirule/m_fftw3.F90 2019-05-21 15:14:52.000000000 +0900
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
@@ -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
@ -95,9 +106,9 @@ diff -uprN src/52_fft_mpi_noabirule/m_fftw3.F90 src/52_fft_mpi_noabirule/m_fftw3
!Local variables-------------------------------
!scalars
diff -uprN src/62_poisson/m_psolver.F90 src/62_poisson/m_psolver.F90
--- src/62_poisson/m_psolver.F90 2019-01-17 20:49:26.000000000 +0900
+++ src/62_poisson/m_psolver.F90 2019-05-21 15:09:11.000000000 +0900
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
@@ -118,7 +118,7 @@ subroutine psolver_rhohxc(enhartr, enxc,
integer,intent(in) :: usexcnhat,usepaw,xclevel
real(dp),intent(in) :: rprimd(3,3)
@ -133,9 +144,9 @@ diff -uprN src/62_poisson/m_psolver.F90 src/62_poisson/m_psolver.F90
!Local variables-------------------------------
#if defined HAVE_BIGDFT
diff -uprN src/62_wvl_wfs/m_wvl_psi.F90 src/62_wvl_wfs/m_wvl_psi.F90
--- src/62_wvl_wfs/m_wvl_psi.F90 2019-01-17 20:49:14.000000000 +0900
+++ src/62_wvl_wfs/m_wvl_psi.F90 2019-05-21 15:10:51.000000000 +0900
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
@@ -248,16 +248,16 @@ subroutine wvl_psitohpsi(alphamix,eexctX
!scalars
integer, intent(in) :: me, nproc, itrp, iter, iscf, natom, nfft, nspden
@ -166,21 +177,9 @@ diff -uprN src/62_wvl_wfs/m_wvl_psi.F90 src/62_wvl_wfs/m_wvl_psi.F90
type(MPI_type),intent(in) :: mpi_enreg
type(dataset_type),intent(in) :: dtset
type(energies_type),intent(inout) :: energies
diff -uprN src/67_common/m_mklocl_realspace.F90 src/67_common/m_mklocl_realspace.F90
--- src/67_common/m_mklocl_realspace.F90 2019-01-17 20:49:35.000000000 +0900
+++ src/67_common/m_mklocl_realspace.F90 2019-05-21 15:12:07.000000000 +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 src/67_common/mkcore_wvl.F90 src/67_common/mkcore_wvl.F90
--- src/67_common/mkcore_wvl.F90 2019-01-17 20:49:30.000000000 +0900
+++ src/67_common/mkcore_wvl.F90 2019-05-21 15:13:04.000000000 +0900
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
@@ -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)
@ -201,9 +200,21 @@ diff -uprN src/67_common/mkcore_wvl.F90 src/67_common/mkcore_wvl.F90
type(pawtab_type),intent(in) :: pawtab(ntypat)
type(pawrad_type),intent(in) :: pawrad(ntypat)
diff -uprN src/98_main/abinit.F90 src/98_main/abinit.F90
--- src/98_main/abinit.F90 2019-01-17 20:49:35.000000000 +0900
+++ src/98_main/abinit.F90 2019-08-07 08:29:17.000000000 +0900
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
@@ -261,7 +261,7 @@ program abinit
open(unit=ab_out,file=filnam(2),form='formatted',status='new', action="write", iomsg=message, iostat=ios)
#endif

5
var/spack/repos/builtin/packages/abinit/package.py
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@ -95,7 +95,10 @@ class Abinit(AutotoolsPackage):
# conflicts('+elpa', when='+scalapack')
patch('rm_march_settings.patch')
patch('fix_for_fujitsu.patch', level=0, when='%fj')
# 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')
def configure_args(self):