mirror of https://gitlab.com/QEF/q-e.git
Merge remote-tracking branch 'gitlab/develop' into develop
This commit is contained in:
Samuel Ponce
commit
1e8ad579ef
|
|
@ -301,21 +301,23 @@
|
|||
!
|
||||
IF (nbndsub /= nbndep) WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub
|
||||
!
|
||||
ALLOCATE(cu(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating cu', 1)
|
||||
ALLOCATE(cuq(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating cuq', 1)
|
||||
ALLOCATE(lwin(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating lwin', 1)
|
||||
ALLOCATE(lwinq(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating lwinq', 1)
|
||||
ALLOCATE(exband(nbnd), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating exband', 1)
|
||||
cu(:, :, :) = czero
|
||||
cuq(:, :, :) = czero
|
||||
lwin(:, :) = .FALSE.
|
||||
lwinq(:, :) = .FALSE.
|
||||
exband(:) = .FALSE.
|
||||
IF (.NOT. (epwread .AND. .NOT. epbread)) THEN
|
||||
ALLOCATE(cu(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating cu', 1)
|
||||
ALLOCATE(cuq(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating cuq', 1)
|
||||
ALLOCATE(lwin(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating lwin', 1)
|
||||
ALLOCATE(lwinq(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating lwinq', 1)
|
||||
ALLOCATE(exband(nbnd), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating exband', 1)
|
||||
cu(:, :, :) = czero
|
||||
cuq(:, :, :) = czero
|
||||
lwin(:, :) = .FALSE.
|
||||
lwinq(:, :) = .FALSE.
|
||||
exband(:) = .FALSE.
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE(w2(3 * nat), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error allocating w2', 1)
|
||||
|
|
@ -519,19 +521,18 @@
|
|||
DEALLOCATE(epmatwe_mem, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating epmatwe_mem', 1)
|
||||
ENDIF
|
||||
DEALLOCATE(cu, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating cu', 1)
|
||||
DEALLOCATE(cuq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating cuq', 1)
|
||||
DEALLOCATE(lwin, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating lwin', 1)
|
||||
DEALLOCATE(lwinq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating lwinq', 1)
|
||||
DEALLOCATE(exband, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating exband', 1)
|
||||
ENDIF ! (epwread .AND. .NOT. epbread)
|
||||
!
|
||||
DEALLOCATE(cu, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating cu', 1)
|
||||
DEALLOCATE(cuq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating cuq', 1)
|
||||
DEALLOCATE(lwin, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating lwin', 1)
|
||||
DEALLOCATE(lwinq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating lwinq', 1)
|
||||
DEALLOCATE(exband, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle', 'Error deallocating exband', 1)
|
||||
!
|
||||
! Check Memory usage
|
||||
CALL system_mem_usage(valueRSS)
|
||||
!
|
||||
|
|
|
|||
|
|
@ -287,21 +287,23 @@
|
|||
!
|
||||
IF (nbndsub /= nbndep) WRITE(stdout, '(/,5x,a,i4)' ) 'Band disentanglement is used: nbndsub = ', nbndsub
|
||||
!
|
||||
ALLOCATE(cu(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating cu', 1)
|
||||
ALLOCATE(cuq(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating cuq', 1)
|
||||
ALLOCATE(lwin(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating lwin', 1)
|
||||
ALLOCATE(lwinq(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating lwinq', 1)
|
||||
ALLOCATE(exband(nbnd), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating exband', 1)
|
||||
cu(:, :, :) = czero
|
||||
cuq(:, :, :) = czero
|
||||
lwin(:, :) = .FALSE.
|
||||
lwinq(:, :) = .FALSE.
|
||||
exband(:) = .FALSE.
|
||||
IF (.NOT. (epwread .AND. .NOT. epbread)) THEN
|
||||
ALLOCATE(cu(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating cu', 1)
|
||||
ALLOCATE(cuq(nbndep, nbndsub, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating cuq', 1)
|
||||
ALLOCATE(lwin(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating lwin', 1)
|
||||
ALLOCATE(lwinq(nbndep, nks), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating lwinq', 1)
|
||||
ALLOCATE(exband(nbnd), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating exband', 1)
|
||||
cu(:, :, :) = czero
|
||||
cuq(:, :, :) = czero
|
||||
lwin(:, :) = .FALSE.
|
||||
lwinq(:, :) = .FALSE.
|
||||
exband(:) = .FALSE.
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE(w2(3 * nat), STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error allocating w2', 1)
|
||||
|
|
@ -475,19 +477,18 @@
|
|||
IF (.NOT. vme) DEALLOCATE(dmec)
|
||||
DEALLOCATE(epmatwe_mem, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating epmatwe_mem', 1)
|
||||
DEALLOCATE(cu, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating cu', 1)
|
||||
DEALLOCATE(cuq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating cuq', 1)
|
||||
DEALLOCATE(lwin, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating lwin', 1)
|
||||
DEALLOCATE(lwinq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating lwinq', 1)
|
||||
DEALLOCATE(exband, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating exband', 1)
|
||||
ENDIF ! (epwread .AND. .NOT. epbread)
|
||||
!
|
||||
DEALLOCATE(cu, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating cu', 1)
|
||||
DEALLOCATE(cuq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating cuq', 1)
|
||||
DEALLOCATE(lwin, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating lwin', 1)
|
||||
DEALLOCATE(lwinq, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating lwinq', 1)
|
||||
DEALLOCATE(exband, STAT = ierr)
|
||||
IF (ierr /= 0) CALL errore('ephwann_shuffle_mem', 'Error deallocating exband', 1)
|
||||
!
|
||||
! Check Memory usage
|
||||
CALL system_mem_usage(valueRSS)
|
||||
!
|
||||
|
|
|
|||
|
|
@ -1228,7 +1228,7 @@
|
|||
#if defined(__MPI)
|
||||
filephmat = TRIM(dirname) // '/' // 'ephmat' // filelab
|
||||
#else
|
||||
filephmat = TRIM(tmp_dir) // '/' // 'ephmat'
|
||||
filephmat = TRIM(dirname) // '/' // 'ephmat'
|
||||
#endif
|
||||
!OPEN(UNIT = iufileph, FILE = filephmat, STATUS = 'unknown', FORM = 'formatted', IOSTAT = ios)
|
||||
OPEN(UNIT = iufileph, FILE = filephmat, STATUS = 'unknown', FORM = 'unformatted', IOSTAT = ios)
|
||||
|
|
|
|||
|
|
@ -257,6 +257,10 @@ CONTAINS
|
|||
!
|
||||
INTEGER :: comm2s
|
||||
!
|
||||
#if defined(_OPENMP) && !defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
CALL errore('many_cft3s::execute_using_tasks','needs thread-safe fft_scalar backend selected at compile time.',1)
|
||||
#endif
|
||||
!
|
||||
IF ( isgn > 0 ) THEN ! G -> R
|
||||
!$omp parallel default(none) &
|
||||
!$omp private(i, j, comm2s) &
|
||||
|
|
@ -350,6 +354,11 @@ CONTAINS
|
|||
! This implementation requires thread-safe cft_1z
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
#if defined(_OPENMP) && !defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
CALL errore('many_cft3s::execute_using_threads','needs thread-safe fft_scalar backend selected at compile time.',1)
|
||||
#endif
|
||||
!
|
||||
IF ( isgn > 0 ) THEN ! G -> R
|
||||
!$omp parallel default(none) &
|
||||
!$omp private(i, j) &
|
||||
|
|
|
|||
|
|
@ -6,6 +6,13 @@
|
|||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
|
||||
#if defined(__ARM_LIB)
|
||||
|
||||
#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
! thread safety guard
|
||||
#error ARM_LIB is not compatiable with __FFT_SCALAR_THREAD_SAFE
|
||||
#endif
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
MODULE fft_scalar_arm
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
|
@ -16,8 +23,6 @@
|
|||
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
#if defined(__ARM_LIB)
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
|
||||
|
|
@ -633,7 +638,7 @@ SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, &
|
|||
END SUBROUTINE init_plan
|
||||
|
||||
END SUBROUTINE cfft3ds
|
||||
#endif
|
||||
!=----------------------------------------------------------------------=!
|
||||
END MODULE fft_scalar_arm
|
||||
!=----------------------------------------------------------------------=!
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -7,6 +7,13 @@
|
|||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
|
||||
#if defined(__LINUX_ESSL)
|
||||
|
||||
#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
! thread safety guard
|
||||
#error ESSL is not compatiable with __FFT_SCALAR_THREAD_SAFE
|
||||
#endif
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
MODULE fft_scalar_essl
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
|
@ -15,10 +22,8 @@
|
|||
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
#if defined(__LINUX_ESSL)
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
|
||||
! ... Local Parameter
|
||||
|
||||
|
|
@ -639,8 +644,7 @@ SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, &
|
|||
END IF
|
||||
RETURN
|
||||
END SUBROUTINE cfft3ds
|
||||
#endif
|
||||
!=----------------------------------------------------------------------=!
|
||||
END MODULE fft_scalar_essl
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -6,10 +6,16 @@
|
|||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
|
||||
#if defined(__FFTW)
|
||||
|
||||
#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
! thread safety guard
|
||||
#error FFTW is not compatiable with __FFT_SCALAR_THREAD_SAFE
|
||||
#endif
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
MODULE fft_scalar_FFTW
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
||||
USE fft_param
|
||||
!! iso_c_binding provides C_PTR, C_NULL_PTR, C_ASSOCIATED
|
||||
USE iso_c_binding
|
||||
|
|
@ -718,8 +724,7 @@ SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, &
|
|||
END SUBROUTINE init_plan
|
||||
|
||||
END SUBROUTINE cfft3ds
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
END MODULE fft_scalar_FFTW
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -16,6 +16,13 @@
|
|||
! stick and plane revision - Stefano de Gironcoli - September 2016
|
||||
!--------------------------------------------------------------------------!
|
||||
|
||||
#if defined(__FFTW3)
|
||||
|
||||
#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
! thread safety guard
|
||||
#error FFTW3 is not compatiable with __FFT_SCALAR_THREAD_SAFE
|
||||
#endif
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
MODULE fft_scalar_fftw3
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
|
@ -24,7 +31,6 @@
|
|||
USE fft_param
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
#if defined(__FFTW3)
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
|
||||
|
|
@ -665,7 +671,7 @@ SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, &
|
|||
END SUBROUTINE init_plan
|
||||
|
||||
END SUBROUTINE cfft3ds
|
||||
#endif
|
||||
!=----------------------------------------------------------------------=!
|
||||
END MODULE fft_scalar_fftw3
|
||||
!=----------------------------------------------------------------------=!
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -6,6 +6,13 @@
|
|||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
|
||||
#if defined(__SX6)
|
||||
|
||||
#if defined(_OPENMP) && defined(__FFT_SCALAR_THREAD_SAFE)
|
||||
! thread safety guard
|
||||
#error SX6 is not compatiable with __FFT_SCALAR_THREAD_SAFE
|
||||
#endif
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
MODULE fft_scalar_sx6
|
||||
!=----------------------------------------------------------------------=!
|
||||
|
|
@ -14,9 +21,8 @@
|
|||
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
#if defined(__SX6)
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
PRIVATE
|
||||
PUBLIC :: cft_1z, cft_2xy, cfft3d, cfft3ds
|
||||
|
||||
!=----------------------------------------------------------------------=!
|
||||
CONTAINS
|
||||
|
|
@ -504,7 +510,7 @@ SUBROUTINE cfft3ds (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign, &
|
|||
CALL cfft3d (f, nx, ny, nz, ldx, ldy, ldz, howmany, isign)
|
||||
RETURN
|
||||
END SUBROUTINE cfft3ds
|
||||
#endif
|
||||
!=----------------------------------------------------------------------=!
|
||||
END MODULE fft_scalar_sx6
|
||||
!=----------------------------------------------------------------------=!
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -32,8 +32,10 @@
|
|||
USE fft_scalar_sx6
|
||||
#elif defined(__ARM_LIB)
|
||||
USE fft_scalar_arm
|
||||
#else
|
||||
#elif defined(__FFTW)
|
||||
USE fft_scalar_fftw
|
||||
#else
|
||||
#error No fft_scalar backend selected!
|
||||
#endif
|
||||
|
||||
IMPLICIT NONE
|
||||
|
|
|
|||
|
|
@ -675,7 +675,7 @@ MODULE io_base
|
|||
#if defined (__HDF5)
|
||||
CALL qeh5_openfile(h5file, TRIM(filename)//'.hdf5', ACTION = 'read', &
|
||||
error = ierr)
|
||||
IF ( ierr /= 0 . AND. PRESENT(ier_) ) THEN
|
||||
IF ( ierr /= 0 .AND. PRESENT(ier_) ) THEN
|
||||
ier_ = ierr
|
||||
RETURN
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -380,6 +380,7 @@ CONTAINS
|
|||
U_projection = TRIM ( dft_obj%dftU%U_projection_type )
|
||||
Hubbard_l =-1
|
||||
Hubbard_l_back =-1
|
||||
backall = .false.
|
||||
!
|
||||
IF ( dft_obj%dftU%Hubbard_U_ispresent) THEN
|
||||
loop_on_hubbardU:DO ihub =1, dft_obj%dftU%ndim_Hubbard_U
|
||||
|
|
|
|||
|
|
@ -1485,7 +1485,7 @@ SUBROUTINE electrons_scf ( printout, exxen )
|
|||
/' -> PAW hartree energy PS =',F17.8,' Ry' &
|
||||
/' -> PAW xc energy AE =',F17.8,' Ry' &
|
||||
/' -> PAW xc energy PS =',F17.8,' Ry' &
|
||||
/' -> total E_H with PAW =',F17.8,' Ry'&
|
||||
/' -> total E_H with PAW =',F17.8,' Ry' &
|
||||
/' -> total E_XC with PAW =',F17.8,' Ry' )
|
||||
9069 FORMAT( ' scf correction =',F17.8,' Ry' )
|
||||
9070 FORMAT( ' smearing contrib. (-TS) =',F17.8,' Ry' )
|
||||
|
|
|
|||
|
|
@ -1100,6 +1100,10 @@ SUBROUTINE dprojdtau_k( spsi, alpha, na, ijkb0, ipol, ik, nb_s, nb_e, mykey, dpr
|
|||
! NOTE: overlap_inv is already transposed (it is O^{-1/2}_JI),
|
||||
! hence we obtain \sum_J O^{-1/2}_JI \dphi_J/d\tau(alpha,ipol)
|
||||
!
|
||||
#if defined(__XLF)
|
||||
! IBM XL 16.1.1 gives INTERNAL COMPILER ERROR
|
||||
CALL errore('dprojdtau_k','disabled when it is compiled by xlf.',1)
|
||||
#else
|
||||
offpm = oatwfc(na) ! offset
|
||||
DO ig = 1, npw
|
||||
gvec = (g(ipol,igk_k(ig,ik)) + xk(ipol,ik)) * tpiba
|
||||
|
|
@ -1110,6 +1114,7 @@ SUBROUTINE dprojdtau_k( spsi, alpha, na, ijkb0, ipol, ik, nb_s, nb_e, mykey, dpr
|
|||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
#endif
|
||||
!
|
||||
! 2. Contribution due to the derivative of (O^{-1/2})_JI which
|
||||
! is multiplied by atomic wavefunctions
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@ include ../../make.inc
|
|||
MODFLAGS= $(BASEMOD_FLAGS) \
|
||||
$(MOD_FLAG)../src
|
||||
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a \
|
||||
../../KS_Solvers/libks_solvers.a \
|
||||
../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a \
|
||||
../../UtilXlib/libutil.a ../../LAXlib/libqela.a
|
||||
# libqela required by xlf for obscure reasons
|
||||
PWOBJS = ../src/libpw.a
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@ SUBROUTINE lr_compute_intq
|
|||
USE kinds, ONLY : DP
|
||||
USE ions_base, ONLY : nat, ityp, ntyp => nsp
|
||||
USE noncollin_module, ONLY : noncolin
|
||||
USE cell_base, ONLY : omega
|
||||
USE cell_base, ONLY : omega, tpiba
|
||||
USE uspp, ONLY : okvan
|
||||
USE uspp_param, ONLY : upf, lmaxq, nh, nhm
|
||||
USE lr_variables, ONLY : intq
|
||||
|
|
@ -48,7 +48,7 @@ SUBROUTINE lr_compute_intq
|
|||
zero=0.0_DP
|
||||
CALL setqmod (1, xq, zero, qmod, qg)
|
||||
CALL ylmr2 (lmaxq * lmaxq, 1, qg, qmod, ylmk0)
|
||||
qmod(1) = SQRT (qmod(1))
|
||||
qmod(1) = SQRT (qmod(1))*tpiba
|
||||
|
||||
DO nt = 1, ntyp
|
||||
IF (upf(nt)%tvanp ) THEN
|
||||
|
|
|
|||
|
|
@ -2920,12 +2920,11 @@ necsx )
|
|||
ppc64 )
|
||||
try_mpif90="mpxlf90_r mpf90_r mpif90"
|
||||
try_f90="xlf90_r $try_f90"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
# PowerPC MareNostrum
|
||||
ppc64-mn )
|
||||
# PowerPC little endian
|
||||
ppc64le )
|
||||
try_mpif90="$try_mpif90 mpixlf"
|
||||
try_f90="xlf90_r"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
# IBM BlueGene - obsolete
|
||||
ppc64-bg | ppc64-bgq )
|
||||
|
|
@ -2940,7 +2939,6 @@ ppc64-bg | ppc64-bgq )
|
|||
try_f90="bgxlf90_r"
|
||||
fi
|
||||
try_arflags="ruv"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
* )
|
||||
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $arch : unsupported architecture?" >&5
|
||||
|
|
@ -3230,7 +3228,7 @@ case "$arch" in
|
|||
elif test "$xlf_version" != ""
|
||||
then
|
||||
echo "${ECHO_T}xlf (version unknonw)"
|
||||
f90_in_mpif90="xlf"
|
||||
f90_in_mpif90="xlf90_r"
|
||||
try_dflags="-D__XLF"
|
||||
elif test "$armflang_version" != ""
|
||||
then
|
||||
|
|
@ -3391,7 +3389,7 @@ ppc64-bg*:*xlf90_r )
|
|||
ppc64-bg*:*xlf90 )
|
||||
try_cc="bgxlc"
|
||||
;;
|
||||
ppc64:*xlf* | ppc64-mn:*xlf* )
|
||||
ppc64:*xlf* | ppc64le:*xlf* )
|
||||
try_cc="xlc_r $try_cc"
|
||||
;;
|
||||
esac
|
||||
|
|
@ -3770,8 +3768,8 @@ necsx:* )
|
|||
#try_cflags="-D__SX6 \$(IFLAGS) \$(MODFLAGS)"
|
||||
try_cflags=""
|
||||
;;
|
||||
ppc64-mn:* )
|
||||
try_cflags="-O3 -q64"
|
||||
ppc64le:* )
|
||||
try_cflags="-O3"
|
||||
;;
|
||||
ppc64-bg:* )
|
||||
try_cflags="-O3 -q32"
|
||||
|
|
@ -3810,7 +3808,7 @@ ppc64-bg*:*xlf90_r )
|
|||
ppc64-bg*:*xlf90 )
|
||||
try_f77="bgxlf"
|
||||
;;
|
||||
ppc64:*xlf* | ppc64-mn:*xlf* )
|
||||
ppc64:*xlf* | ppc64le:*xlf* )
|
||||
try_f77="xlf_r $f90"
|
||||
;;
|
||||
esac
|
||||
|
|
@ -4187,18 +4185,22 @@ ppc64:*xlf* )
|
|||
try_f90flags="\$(FFLAGS) -qfree=f90"
|
||||
try_fflags_noopt="-q64 -qthreaded -O0"
|
||||
try_ldflags="-q64 -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
ppc64-mn:*xlf* )
|
||||
ppc64le:*xlf* )
|
||||
if test "$use_debug" -eq 1; then
|
||||
try_fflags="-g -C -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
|
||||
try_fflags="-g -C -qstrict -qdpc -qalias=nointptr -qarch=auto"
|
||||
else
|
||||
try_fflags="-O3 -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
|
||||
try_fflags="-O3 -qstrict -qdpc -qalias=nointptr -qarch=auto"
|
||||
fi
|
||||
try_f90flags="\$(FFLAGS) -qfree=f90"
|
||||
try_fflags_noopt="-O0 -q64"
|
||||
try_fflags_openmp="-qsmp=noauto:omp"
|
||||
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
|
||||
try_fflags_noopt="-O0"
|
||||
try_ldflags=""
|
||||
try_ldflags_openmp="-qsmp=noauto:omp"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
@ -4213,6 +4215,7 @@ ppc64-bg:*xlf* )
|
|||
try_fflags_noopt="-q32 -O0"
|
||||
try_ldflags="-q32"
|
||||
try_ldflags_openmp="-qsmp=omp -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
@ -4227,6 +4230,7 @@ ppc64-bgq:*xlf* )
|
|||
try_fflags_noopt="-O0"
|
||||
try_ldflags=""
|
||||
try_ldflags_openmp="-qstatic -qsmp=noauto:omp -qtm -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
|
|||
|
|
@ -24,7 +24,7 @@ ppc64-bg*:*xlf90_r )
|
|||
ppc64-bg*:*xlf90 )
|
||||
try_cc="bgxlc"
|
||||
;;
|
||||
ppc64:*xlf* | ppc64-mn:*xlf* )
|
||||
ppc64:*xlf* | ppc64le:*xlf* )
|
||||
try_cc="xlc_r $try_cc"
|
||||
;;
|
||||
esac
|
||||
|
|
@ -57,8 +57,8 @@ necsx:* )
|
|||
#try_cflags="-D__SX6 \$(IFLAGS) \$(MODFLAGS)"
|
||||
try_cflags=""
|
||||
;;
|
||||
ppc64-mn:* )
|
||||
try_cflags="-O3 -q64"
|
||||
ppc64le:* )
|
||||
try_cflags="-O3"
|
||||
;;
|
||||
ppc64-bg:* )
|
||||
try_cflags="-O3 -q32"
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ ppc64-bg*:*xlf90_r )
|
|||
ppc64-bg*:*xlf90 )
|
||||
try_f77="bgxlf"
|
||||
;;
|
||||
ppc64:*xlf* | ppc64-mn:*xlf* )
|
||||
ppc64:*xlf* | ppc64le:*xlf* )
|
||||
try_f77="xlf_r $f90"
|
||||
;;
|
||||
esac
|
||||
|
|
|
|||
|
|
@ -144,18 +144,22 @@ ppc64:*xlf* )
|
|||
try_f90flags="\$(FFLAGS) -qfree=f90"
|
||||
try_fflags_noopt="-q64 -qthreaded -O0"
|
||||
try_ldflags="-q64 -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
ppc64-mn:*xlf* )
|
||||
ppc64le:*xlf* )
|
||||
if test "$use_debug" -eq 1; then
|
||||
try_fflags="-g -C -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
|
||||
try_fflags="-g -C -qstrict -qdpc -qalias=nointptr -qarch=auto"
|
||||
else
|
||||
try_fflags="-O3 -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
|
||||
try_fflags="-O3 -qstrict -qdpc -qalias=nointptr -qarch=auto"
|
||||
fi
|
||||
try_f90flags="\$(FFLAGS) -qfree=f90"
|
||||
try_fflags_noopt="-O0 -q64"
|
||||
try_fflags_openmp="-qsmp=noauto:omp"
|
||||
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
|
||||
try_fflags_noopt="-O0"
|
||||
try_ldflags=""
|
||||
try_ldflags_openmp="-qsmp=noauto:omp"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
@ -170,6 +174,7 @@ ppc64-bg:*xlf* )
|
|||
try_fflags_noopt="-q32 -O0"
|
||||
try_ldflags="-q32"
|
||||
try_ldflags_openmp="-qsmp=omp -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
@ -184,6 +189,7 @@ ppc64-bgq:*xlf* )
|
|||
try_fflags_noopt="-O0"
|
||||
try_ldflags=""
|
||||
try_ldflags_openmp="-qstatic -qsmp=noauto:omp -qtm -qthreaded"
|
||||
try_dflags="-D__XLF"
|
||||
pre_fdflags="-WF,"
|
||||
xlf_flags=1
|
||||
;;
|
||||
|
|
|
|||
|
|
@ -58,12 +58,11 @@ necsx )
|
|||
ppc64 )
|
||||
try_mpif90="mpxlf90_r mpf90_r mpif90"
|
||||
try_f90="xlf90_r $try_f90"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
# PowerPC MareNostrum
|
||||
ppc64-mn )
|
||||
# PowerPC little endian
|
||||
ppc64le )
|
||||
try_mpif90="$try_mpif90 mpixlf"
|
||||
try_f90="xlf90_r"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
# IBM BlueGene - obsolete
|
||||
ppc64-bg | ppc64-bgq )
|
||||
|
|
@ -78,7 +77,6 @@ ppc64-bg | ppc64-bgq )
|
|||
try_f90="bgxlf90_r"
|
||||
fi
|
||||
try_arflags="ruv"
|
||||
try_dflags="-D__XLF"
|
||||
;;
|
||||
* )
|
||||
AC_MSG_WARN($arch : unsupported architecture?)
|
||||
|
|
@ -155,7 +153,7 @@ case "$arch" in
|
|||
elif test "$xlf_version" != ""
|
||||
then
|
||||
echo "${ECHO_T}xlf (version unknonw)"
|
||||
f90_in_mpif90="xlf"
|
||||
f90_in_mpif90="xlf90_r"
|
||||
try_dflags="-D__XLF"
|
||||
elif test "$armflang_version" != ""
|
||||
then
|
||||
|
|
|
|||
|
|
@ -37,7 +37,7 @@ then
|
|||
cat $3
|
||||
fi
|
||||
echo "Gather results in save"
|
||||
python ../../EPW/bin/pp.py < pp.in
|
||||
python3 ../../EPW/bin/pp.py < pp.in
|
||||
elif [[ "$1" == "3" ]]
|
||||
then
|
||||
echo "Running EPW ..."
|
||||
|
|
@ -57,7 +57,7 @@ then
|
|||
cat $3
|
||||
fi
|
||||
echo "Gather results in save"
|
||||
python ../../EPW/bin/pp.py < pp.in
|
||||
python3 ../../EPW/bin/pp.py < pp.in
|
||||
elif [[ "$1" == "5" ]]
|
||||
then
|
||||
echo "Removing restart files ..."
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
#!/usr/bin/env python2
|
||||
#!/usr/bin/env python3
|
||||
'''testcode [options] [action1 [action2...]]
|
||||
|
||||
testcode is a simple framework for comparing output from (principally numeric)
|
||||
|
|
@ -228,7 +228,7 @@ actions: list of testcode2 actions to run.
|
|||
|
||||
test_args = (arg not in allowed_actions for arg in args)
|
||||
if testcode2.compatibility.compat_any(test_args):
|
||||
print('At least one action is not understood: %s.' % (' '.join(args)))
|
||||
print(('At least one action is not understood: %s.' % (' '.join(args))))
|
||||
parser.print_usage()
|
||||
sys.exit(1)
|
||||
|
||||
|
|
@ -358,10 +358,10 @@ run_test_args: arguments to pass to test.run_test method.
|
|||
test_store[test.path] = [test]
|
||||
else:
|
||||
serialized_tests.append([test])
|
||||
for (key, stests) in test_store.items():
|
||||
for (key, stests) in list(test_store.items()):
|
||||
if (len(stests) > 1) and verbose > 2:
|
||||
print('Warning: cannot run tests in %s concurrently.' % stests[0].path)
|
||||
serialized_tests += test_store.values()
|
||||
print(('Warning: cannot run tests in %s concurrently.' % stests[0].path))
|
||||
serialized_tests += list(test_store.values())
|
||||
|
||||
semaphore = threading.BoundedSemaphore(tot_nprocs)
|
||||
slock = threading.Lock()
|
||||
|
|
@ -413,10 +413,10 @@ number of tests not checked due to test output file not existing.
|
|||
else:
|
||||
if verbose > 0 and verbose <= 2:
|
||||
info_line = testcode2.util.info_line(test.path, inp, args, os.getcwd())
|
||||
print('%sNot checked.' % info_line)
|
||||
print(('%sNot checked.' % info_line))
|
||||
if verbose > 1:
|
||||
print('Skipping comparison. '
|
||||
'Test file does not exist: %s.\n' % test_file)
|
||||
print(('Skipping comparison. '
|
||||
'Test file does not exist: %s.\n' % test_file))
|
||||
not_checked += 1
|
||||
|
||||
return not_checked
|
||||
|
|
@ -495,15 +495,15 @@ verbose: level of verbosity in output.
|
|||
)
|
||||
if not os.path.exists(test_file):
|
||||
if verbose > 0:
|
||||
print('Skipping diff with %s in %s: %s does not exist.'
|
||||
% (benchmark, test.path, test_file))
|
||||
print(('Skipping diff with %s in %s: %s does not exist.'
|
||||
% (benchmark, test.path, test_file)))
|
||||
elif not have_benchmark:
|
||||
if verbose > 0:
|
||||
print('Skipping diff with %s. %s' % (test.path, err))
|
||||
print(('Skipping diff with %s. %s' % (test.path, err)))
|
||||
else:
|
||||
if verbose > 0:
|
||||
print('Diffing %s and %s in %s.' %
|
||||
(benchmark, test_file, test.path))
|
||||
print(('Diffing %s and %s in %s.' %
|
||||
(benchmark, test_file, test.path)))
|
||||
diff_cmd = '%s %s %s' % (diff_program, benchmark, test_file)
|
||||
diff_popen = subprocess.Popen(diff_cmd, shell=True)
|
||||
diff_popen.wait()
|
||||
|
|
@ -520,10 +520,10 @@ ndays: test files older than ndays are deleted.
|
|||
|
||||
test_globs = ['test.out*','test.err*']
|
||||
|
||||
print(
|
||||
print((
|
||||
'Delete all %s files older than %s days from each job directory?'
|
||||
% (' '.join(test_globs), ndays)
|
||||
)
|
||||
))
|
||||
ans = ''
|
||||
while ans != 'y' and ans != 'n':
|
||||
ans = testcode2.compatibility.compat_input('Confirm [y/n]: ')
|
||||
|
|
@ -613,11 +613,11 @@ insert_id: insert the new benchmark id into the existing list of benchmark ids i
|
|||
ids.insert(0, benchmark)
|
||||
benchmark = ' '.join(ids)
|
||||
if len(benchmark.split()) > 1:
|
||||
print('Setting new benchmarks in userconfig to be: %s.' %
|
||||
(benchmark))
|
||||
print(('Setting new benchmarks in userconfig to be: %s.' %
|
||||
(benchmark)))
|
||||
else:
|
||||
print('Setting new benchmark in userconfig to be: %s.' %
|
||||
(benchmark))
|
||||
print(('Setting new benchmark in userconfig to be: %s.' %
|
||||
(benchmark)))
|
||||
config.set('user', 'benchmark', benchmark)
|
||||
userconfig = open(userconfig, 'w')
|
||||
config.write(userconfig)
|
||||
|
|
@ -638,14 +638,14 @@ verbose: level of verbosity in output (no output if <1).
|
|||
exes = testcode2.compatibility.compat_set(exes)
|
||||
if running:
|
||||
for exe in exes:
|
||||
print('Using executable: %s.' % (exe))
|
||||
print(('Using executable: %s.' % (exe)))
|
||||
# All tests use the same test_id and benchmark.
|
||||
print('Test id: %s.' % (tests[0].test_program.test_id))
|
||||
print(('Test id: %s.' % (tests[0].test_program.test_id)))
|
||||
if len(tests[0].test_program.benchmark) > 1:
|
||||
benchmark_ids = ', '.join(tests[0].test_program.benchmark)
|
||||
print('Benchmarks: %s.' % (benchmark_ids))
|
||||
print(('Benchmarks: %s.' % (benchmark_ids)))
|
||||
else:
|
||||
print('Benchmark: %s.' % (tests[0].test_program.benchmark[0]))
|
||||
print(('Benchmark: %s.' % (tests[0].test_program.benchmark[0])))
|
||||
print('')
|
||||
|
||||
def end_status(tests, not_checked=0, verbose=1, final=True):
|
||||
|
|
@ -728,17 +728,17 @@ final: final call (so print a goodbye messge).
|
|||
if final:
|
||||
msg = 'All done. %s' % (msg,)
|
||||
if npassed == nran:
|
||||
print(msg % ('', npassed, nran, ran_test, add_info_msg))
|
||||
print((msg % ('', npassed, nran, ran_test, add_info_msg)))
|
||||
else:
|
||||
print(msg % ('ERROR: only ', npassed, nran, ran_test, add_info_msg))
|
||||
print((msg % ('ERROR: only ', npassed, nran, ran_test, add_info_msg)))
|
||||
if failures:
|
||||
print('Failed %s in:\n\t%s' % (failed_test, '\n\t'.join(failures)))
|
||||
print(('Failed %s in:\n\t%s' % (failed_test, '\n\t'.join(failures))))
|
||||
if warnings:
|
||||
print('%s in:\n\t%s' % (warning.title(), '\n\t'.join(warnings)))
|
||||
print(('%s in:\n\t%s' % (warning.title(), '\n\t'.join(warnings))))
|
||||
if skipped:
|
||||
print('Skipped %s in:\n\t%s' % (skipped_test, '\n\t'.join(skipped)))
|
||||
print(('Skipped %s in:\n\t%s' % (skipped_test, '\n\t'.join(skipped))))
|
||||
else:
|
||||
print(' [%s/%s%s]'% (npassed, nran, add_info_msg))
|
||||
print((' [%s/%s%s]'% (npassed, nran, add_info_msg)))
|
||||
|
||||
# ternary operator not in python 2.4. :-(
|
||||
ret_val = 0
|
||||
|
|
|
|||
|
|
@ -79,7 +79,7 @@ class TestProgram:
|
|||
self.vcs = None
|
||||
|
||||
# Set values passed in as keyword options.
|
||||
for (attr, val) in kwargs.items():
|
||||
for (attr, val) in list(kwargs.items()):
|
||||
setattr(self, attr, val)
|
||||
|
||||
# If using an external verification program, then set the default
|
||||
|
|
@ -196,7 +196,7 @@ class Test:
|
|||
self.tolerances = {}
|
||||
|
||||
# Set values passed in as keyword options.
|
||||
for (attr, val) in kwargs.items():
|
||||
for (attr, val) in list(kwargs.items()):
|
||||
setattr(self, attr, val)
|
||||
|
||||
if not self.inputs_args:
|
||||
|
|
@ -318,13 +318,13 @@ class Test:
|
|||
# weren't run.
|
||||
err = 'Previous test in %s caused a system failure.' % (self.path)
|
||||
status = validation.Status(name='skipped')
|
||||
for ((test_input, test_arg), stat) in self.status.items():
|
||||
for ((test_input, test_arg), stat) in list(self.status.items()):
|
||||
if not self.status[(test_input,test_arg)]:
|
||||
self._update_status(status, (test_input, test_arg))
|
||||
if verbose > 2:
|
||||
cmd = self.test_program.run_cmd(test_input, test_arg,
|
||||
self.nprocs)
|
||||
print('Test using %s in %s' % (cmd, self.path))
|
||||
print(('Test using %s in %s' % (cmd, self.path)))
|
||||
elif verbose > 0:
|
||||
info_line = util.info_line(self.path, test_input,
|
||||
test_arg, rundir)
|
||||
|
|
@ -348,13 +348,13 @@ first, during initialisation.'''
|
|||
job.create_submit_file(tp_ptr.submit_pattern, cmd,
|
||||
self.submit_template)
|
||||
if verbose > 2:
|
||||
print('Submitting tests using %s (template submit file) in %s'
|
||||
% (self.submit_template, self.path))
|
||||
print(('Submitting tests using %s (template submit file) in %s'
|
||||
% (self.submit_template, self.path)))
|
||||
job.start_job()
|
||||
else:
|
||||
# Run locally via subprocess.
|
||||
if verbose > 2:
|
||||
print('Running test using %s in %s\n' % (cmd, self.path))
|
||||
print(('Running test using %s in %s\n' % (cmd, self.path)))
|
||||
try:
|
||||
job = subprocess.Popen(cmd, shell=True)
|
||||
except OSError:
|
||||
|
|
@ -407,10 +407,10 @@ enters self.path.
|
|||
if old_out_files:
|
||||
out_dir = 'test.prev.output.%s' % (self.test_program.test_id)
|
||||
if verbose > 2:
|
||||
print('WARNING: found existing files matching output '
|
||||
'pattern: %s.' % self.output)
|
||||
print('WARNING: moving existing output files (%s) to %s.\n'
|
||||
% (', '.join(old_out_files), out_dir))
|
||||
print(('WARNING: found existing files matching output '
|
||||
'pattern: %s.' % self.output))
|
||||
print(('WARNING: moving existing output files (%s) to %s.\n'
|
||||
% (', '.join(old_out_files), out_dir)))
|
||||
if not os.path.exists(out_dir):
|
||||
os.mkdir(out_dir)
|
||||
for out_file in old_out_files:
|
||||
|
|
@ -485,8 +485,8 @@ first, during initialisation.'''
|
|||
cmd = self.test_program.skip_cmd(input_file, args)
|
||||
try:
|
||||
if verbose > 2:
|
||||
print('Testing whether to skip test using %s in %s.' %
|
||||
(cmd, self.path))
|
||||
print(('Testing whether to skip test using %s in %s.' %
|
||||
(cmd, self.path)))
|
||||
skip_popen = subprocess.Popen(cmd, shell=True,
|
||||
stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||
skip_popen.wait()
|
||||
|
|
@ -497,7 +497,7 @@ first, during initialisation.'''
|
|||
# slightly odd syntax in order to be compatible with python
|
||||
# 2.5 and python 2.6/3
|
||||
if verbose > 2:
|
||||
print('Test to skip test: %s' % (sys.exc_info()[1],))
|
||||
print(('Test to skip test: %s' % (sys.exc_info()[1],)))
|
||||
return (status, '')
|
||||
|
||||
def verify_job_external(self, input_file, args, verbose=1):
|
||||
|
|
@ -507,8 +507,8 @@ Assume function is executed in self.path.'''
|
|||
verify_cmd, = self.test_program.extract_cmd(self.path, input_file, args)
|
||||
try:
|
||||
if verbose > 2:
|
||||
print('Analysing test using %s in %s.' %
|
||||
(verify_cmd, self.path))
|
||||
print(('Analysing test using %s in %s.' %
|
||||
(verify_cmd, self.path)))
|
||||
verify_popen = subprocess.Popen(verify_cmd, shell=True,
|
||||
stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||
verify_popen.wait()
|
||||
|
|
@ -539,8 +539,8 @@ Assume function is executed in self.path.'''
|
|||
tp_ptr.test_id, input_file, args),
|
||||
]
|
||||
if verbose > 2:
|
||||
print('Analysing output using data_tag %s in %s on files %s.' %
|
||||
(tp_ptr.data_tag, self.path, ' and '.join(data_files)))
|
||||
print(('Analysing output using data_tag %s in %s on files %s.' %
|
||||
(tp_ptr.data_tag, self.path, ' and '.join(data_files))))
|
||||
outputs = [util.extract_tagged_data(tp_ptr.data_tag, dfile)
|
||||
for dfile in data_files]
|
||||
else:
|
||||
|
|
@ -553,41 +553,21 @@ Assume function is executed in self.path.'''
|
|||
for cmd in extract_cmds:
|
||||
try:
|
||||
if verbose > 2:
|
||||
print('Analysing output using %s in %s.' %
|
||||
(cmd, self.path))
|
||||
# Samuel Ponce: Popen.wait() creates deadlock if the data is too large
|
||||
# See documented issue for example in:
|
||||
# https://docs.python.org/2/library/subprocess.html#subprocess.Popen.returncode
|
||||
#
|
||||
# Previous code that create deadlock:
|
||||
#extract_popen = subprocess.Popen(cmd, shell=True,
|
||||
# stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||
#extract_popen.wait()
|
||||
#
|
||||
# New code (this might not be the best but work for me):
|
||||
extract_popen = subprocess.Popen(cmd, bufsize=1, shell=True,
|
||||
stdin=open(os.devnull), stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||
|
||||
lines = []
|
||||
for line in iter(extract_popen.stdout.readline, ''):
|
||||
#print line,
|
||||
lines.append(line)
|
||||
|
||||
print(('Analysing output using %s in %s.' %
|
||||
(cmd, self.path)))
|
||||
extract_popen = subprocess.run(cmd, shell=True,
|
||||
stdout=subprocess.PIPE, stderr=subprocess.PIPE)
|
||||
except OSError:
|
||||
# slightly odd syntax in order to be compatible with python
|
||||
# 2.5 and python 2.6/3
|
||||
err = 'Analysing output failed: %s' % (sys.exc_info()[1],)
|
||||
raise exceptions.AnalysisError(err)
|
||||
# Convert data string from extract command to dictionary format.
|
||||
|
||||
# SP: Because of the above change, the test below cannot be done:
|
||||
#if extract_popen.returncode != 0:
|
||||
# err = extract_popen.communicate()[1].decode('utf-8')
|
||||
# err = 'Analysing output failed: %s' % (err)
|
||||
# raise exceptions.AnalysisError(err)
|
||||
#data_string = extract_popen.communicate()[0].decode('utf-8')
|
||||
data_string = ''.join(lines)
|
||||
|
||||
if extract_popen.returncode != 0:
|
||||
err = extract_popen.communicate()[1].decode('utf-8')
|
||||
err = 'Analysing output failed: %s' % (err)
|
||||
raise exceptions.AnalysisError(err)
|
||||
data_string = extract_popen.stdout.decode('utf-8')
|
||||
if self.test_program.extract_fmt == 'table':
|
||||
outputs.append(util.dict_table_string(data_string))
|
||||
elif self.test_program.extract_fmt == 'yaml':
|
||||
|
|
@ -596,7 +576,7 @@ Assume function is executed in self.path.'''
|
|||
# that from dict_table_string.
|
||||
# ensure all keys are strings so they can be sorted
|
||||
# (different data types cause problems!)
|
||||
for (key, val) in yaml.safe_load(data_string).items():
|
||||
for (key, val) in list(yaml.safe_load(data_string).items()):
|
||||
if isinstance(val, list):
|
||||
outputs[-1][str(key)] = tuple(val)
|
||||
else:
|
||||
|
|
@ -654,15 +634,15 @@ Assume function is executed in self.path.'''
|
|||
# dict entry in self.status, then that test must have ran (albeit not
|
||||
# necessarily successfuly!).
|
||||
status = {}
|
||||
status['passed'] = sum(True for stat in self.status.values()
|
||||
status['passed'] = sum(True for stat in list(self.status.values())
|
||||
if stat and stat.passed())
|
||||
status['warning'] = sum(True for stat in self.status.values()
|
||||
status['warning'] = sum(True for stat in list(self.status.values())
|
||||
if stat and stat.warning())
|
||||
status['skipped'] = sum(True for stat in self.status.values()
|
||||
status['skipped'] = sum(True for stat in list(self.status.values())
|
||||
if stat and stat.skipped())
|
||||
status['failed'] = sum(True for stat in self.status.values()
|
||||
status['failed'] = sum(True for stat in list(self.status.values())
|
||||
if stat and stat.failed())
|
||||
status['unknown'] = sum(True for stat in self.status.values()
|
||||
status['unknown'] = sum(True for stat in list(self.status.values())
|
||||
if stat and stat.unknown())
|
||||
status['ran'] = sum(True for stat in self.status.values() if stat)
|
||||
status['ran'] = sum(True for stat in list(self.status.values()) if stat)
|
||||
return status
|
||||
|
|
|
|||
|
|
@ -94,14 +94,14 @@ Essentially a backport of the literal_eval function in python 2.6 onwards.
|
|||
From: http://mail.python.org/pipermail/python-list/2009-September/1219992.html
|
||||
"""
|
||||
_safe_names = {'None': None, 'True': True, 'False': False}
|
||||
if isinstance(node_or_string, basestring):
|
||||
if isinstance(node_or_string, str):
|
||||
node_or_string = parse(node_or_string, mode='eval')
|
||||
if isinstance(node_or_string, ast.Expression):
|
||||
node_or_string = node_or_string.node
|
||||
def _convert(node):
|
||||
'''Convert node/string to expression.'''
|
||||
if isinstance(node, ast.Const) and isinstance(node.value,
|
||||
(basestring, int, float, long, complex)):
|
||||
(str, int, float, complex)):
|
||||
return node.value
|
||||
elif isinstance(node, ast.Tuple):
|
||||
return tuple(_convert(element) for element in node.nodes)
|
||||
|
|
@ -146,7 +146,7 @@ except ImportError:
|
|||
try:
|
||||
import configparser
|
||||
except ImportError:
|
||||
import ConfigParser as configparser
|
||||
import configparser as configparser
|
||||
|
||||
try:
|
||||
compat_input = raw_input
|
||||
|
|
@ -154,6 +154,6 @@ except NameError:
|
|||
compat_input = input
|
||||
|
||||
try:
|
||||
maxint = sys.maxint
|
||||
maxint = sys.maxsize
|
||||
except AttributeError:
|
||||
maxint = sys.maxsize
|
||||
|
|
|
|||
|
|
@ -74,8 +74,8 @@ config_file: location of the userconfig file, either relative or absolute.'''
|
|||
|
||||
# Alter config file with additional settings provided.
|
||||
if settings:
|
||||
for (section_key, section) in settings.items():
|
||||
for (option_key, value) in section.items():
|
||||
for (section_key, section) in list(settings.items()):
|
||||
for (option_key, value) in list(section.items()):
|
||||
userconfig.set(section_key, option_key, value)
|
||||
|
||||
# Sensible defaults for the user options.
|
||||
|
|
@ -201,15 +201,15 @@ config_file: location of the jobconfig file, either relative or absolute.'''
|
|||
|
||||
# Alter config file with additional settings provided.
|
||||
if settings:
|
||||
for (section_key, section) in settings.items():
|
||||
for (option_key, value) in section.items():
|
||||
for (section_key, section) in list(settings.items()):
|
||||
for (option_key, value) in list(section.items()):
|
||||
jobconfig.set(section_key, option_key, value)
|
||||
|
||||
# Parse job categories.
|
||||
# Just store as list of test names for now.
|
||||
if jobconfig.has_section('categories'):
|
||||
test_categories = dict(jobconfig.items('categories'))
|
||||
for (key, val) in test_categories.items():
|
||||
for (key, val) in list(test_categories.items()):
|
||||
test_categories[key] = val.split()
|
||||
jobconfig.remove_section('categories')
|
||||
else:
|
||||
|
|
@ -316,7 +316,7 @@ config_file: location of the jobconfig file, either relative or absolute.'''
|
|||
|
||||
# Now create the tests (after finding out what the input files are).
|
||||
tests = []
|
||||
for ((name, path), (test_program, test_dict)) in test_info.items():
|
||||
for ((name, path), (test_program, test_dict)) in list(test_info.items()):
|
||||
old_dir = os.getcwd()
|
||||
os.chdir(path)
|
||||
# Expand any globs in the input files.
|
||||
|
|
@ -455,7 +455,7 @@ def select_tests(all_tests, test_categories, selected_categories, prefix=''):
|
|||
found = True
|
||||
tests.append(test)
|
||||
if not found:
|
||||
print('WARNING: %s test/category not found.\n' % cat)
|
||||
print(('WARNING: %s test/category not found.\n' % cat))
|
||||
# Only want to run each test once.
|
||||
tests = list(compat.compat_set(tests))
|
||||
return tests
|
||||
|
|
@ -483,7 +483,7 @@ the full path.
|
|||
# Cannot find program.
|
||||
# This still allows us to manipulate previously run tests, just not
|
||||
# run new ones...
|
||||
print('WARNING: cannot find program: %s.' % (program))
|
||||
print(('WARNING: cannot find program: %s.' % (program)))
|
||||
# Allow things to proceed with the original path -- the user might
|
||||
# know what they're doing and the above tests are not always
|
||||
# sufficient (e.g. if using cygwin but using an MPI implementation
|
||||
|
|
|
|||
|
|
@ -13,7 +13,7 @@ import sys
|
|||
|
||||
def signal_handler(sig, frame):
|
||||
'''Capture signal and leave quietly.'''
|
||||
print('Signal: %s has been caught. Bye!' % (sig))
|
||||
print(('Signal: %s has been caught. Bye!' % (sig)))
|
||||
sys.exit(1)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -79,7 +79,7 @@ def extract_tagged_data(data_tag, filename):
|
|||
else:
|
||||
data[key] = [val]
|
||||
# We shouldn't change the data from this point: convert entries to tuples.
|
||||
for (key, val) in data.items():
|
||||
for (key, val) in list(data.items()):
|
||||
data[key] = tuple(val)
|
||||
return data
|
||||
|
||||
|
|
@ -130,7 +130,7 @@ and
|
|||
# overwrite the previous column with the same heading.
|
||||
data_dict[head[ind]].append(val)
|
||||
# We shouldn't change the data from this point: convert entries to tuples.
|
||||
for (key, val) in data_dict.items():
|
||||
for (key, val) in list(data_dict.items()):
|
||||
data_dict[key] = tuple(val)
|
||||
return data_dict
|
||||
|
||||
|
|
|
|||
|
|
@ -74,11 +74,11 @@ vspace: print out extra new line afterwards if verbose > 1.
|
|||
elif self.status == self._passed:
|
||||
print('Passed.')
|
||||
elif self.status == self._skipped:
|
||||
print('%s.' % ansi.ansi_format('SKIPPED', 'blue'))
|
||||
print(('%s.' % ansi.ansi_format('SKIPPED', 'blue')))
|
||||
elif self.status == self._partial:
|
||||
print('%s.' % ansi.ansi_format('WARNING', 'blue'))
|
||||
print(('%s.' % ansi.ansi_format('WARNING', 'blue')))
|
||||
else:
|
||||
print('%s.' % ansi.ansi_format('**FAILED**', 'red', 'normal', 'bold'))
|
||||
print(('%s.' % ansi.ansi_format('**FAILED**', 'red', 'normal', 'bold')))
|
||||
if msg and verbose > 1:
|
||||
print(msg)
|
||||
if vspace and verbose > 1:
|
||||
|
|
@ -220,13 +220,13 @@ def compare_data(benchmark, test, default_tolerance, tolerances,
|
|||
# different numbers of duplicate keys.
|
||||
comparable = (bench_params == test_params)
|
||||
key_counts = dict((key,0) for key in bench_params | test_params)
|
||||
for (key, val) in benchmark.items():
|
||||
for (key, val) in list(benchmark.items()):
|
||||
if key not in ignored_params:
|
||||
key_counts[key] += len(val)
|
||||
for (key, val) in test.items():
|
||||
for (key, val) in list(test.items()):
|
||||
if key not in ignored_params:
|
||||
key_counts[key] -= len(val)
|
||||
comparable = comparable and compat.compat_all(kc == 0 for kc in key_counts.values())
|
||||
comparable = comparable and compat.compat_all(kc == 0 for kc in list(key_counts.values()))
|
||||
status = Status()
|
||||
msg = []
|
||||
|
||||
|
|
@ -254,7 +254,7 @@ def compare_data(benchmark, test, default_tolerance, tolerances,
|
|||
param_tol = tolerances.get(param, default_tolerance)
|
||||
if param_tol == default_tolerance:
|
||||
# See if there's a regex that matches.
|
||||
tol_matches = [tol for tol in tolerances.values()
|
||||
tol_matches = [tol for tol in list(tolerances.values())
|
||||
if tol.name and re.match(tol.name, param)]
|
||||
if tol_matches:
|
||||
param_tol = tol_matches[0]
|
||||
|
|
|
|||
Loading…
Reference in New Issue