May 2019 - Arch-excludes - Fedora mailing-lists

Architecture specific change in rpms/quantum-espresso.git
by githook-noreply＠fedoraproject.org 19 May '19

19 May '19

The package rpms/quantum-espresso.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/quantum-espresso.git/commit/?id=191…. Change: +ExclusiveArch: x86_64 %{ix86} Thanks. Full change: ============ commit 191c8889218523f7e4836b7ccc8a92d84f29d337 Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 21:57:40 2019 +0000 disable failed architectures diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 87c0741..abc3f40 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -16,7 +16,8 @@ unsupported https://gitlab.com/QEF/q-e/issues/113 ExclusiveArch: x86_64 %{ix86} %else %{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -ExclusiveArch: %{openblas_arches} +# qe-6.4.1 fails to find openblas, fftw on other %%{openblas_arches} than those below +ExclusiveArch: x86_64 %{ix86} %endif # disable compilation warnings @@ -461,6 +462,7 @@ mv test-suite.orig test-suite * Fri May 17 2019 Marcin Dulak <Marcin.Dulak(a)gmail.com> - 6.4.1-1 - new upstream release - kill hanging tests after timeout +- disable failed architectures: configure fails to find openblas, fftw on other %%{openblas_arches} than x86_64 %%{ix86} * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 - Rebuild for openmpi 3.1.3 commit 118e0048e3c1b432e697d531d50805dbcbe44fc5 Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 20:21:41 2019 +0000 I'm not sure UPF need to be in sources diff --git a/.gitignore b/.gitignore index d8432f5..0f1913f 100644 --- a/.gitignore +++ b/.gitignore @@ -67,8 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz -/qe-6.4.1.tar.gz /B.pz-vbc.UPF /Mg.pz-n-vbc.UPF /backports-6.4.1.diff /patch_old_intel_to_6.4.1 +/qe-6.4.1.tar.gz diff --git a/sources b/sources index 382acab..54c9d11 100644 --- a/sources +++ b/sources @@ -1,4 +1 @@ -SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a -SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 -SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 -SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216 +SHA512 (qe-6.4.1.tar.gz) = 896c7d4ab7fc041f6712f2d2c2e7e6b0a41d2d2f768e4f6e14f57350b1273258c9e78eefb8475bbe505b73c18bfea1e87728ae927776f82cc1d333ecc7b63d68 commit b598cb7d083894ecbf2a9abf825bc704f84f762f Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 20:13:36 2019 +0000 new upstream release diff --git a/.gitignore b/.gitignore index d08366c..d8432f5 100644 --- a/.gitignore +++ b/.gitignore @@ -67,3 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz +/qe-6.4.1.tar.gz +/B.pz-vbc.UPF +/Mg.pz-n-vbc.UPF +/backports-6.4.1.diff +/patch_old_intel_to_6.4.1 diff --git a/B.pz-vbc.UPF b/B.pz-vbc.UPF new file mode 100644 index 0000000..566b3d9 --- /dev/null +++ b/B.pz-vbc.UPF @@ -0,0 +1,326 @@ +<UPF version="2.0.1"> +<PP_INFO> +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: B +Functional: SLA PZ NOGX NOGC +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.000 0.000 0.000000 +2P 0 1 1.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> + +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="B " pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="false" functional=" SLA PZ NOGX NOGC" z_valence="3.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="0" l_max_rho="0" l_local="0" mesh_size="157" number_of_wfc="2" number_of_proj="1"/> +<PP_MESH dx="6.249999999999e-2" mesh="157" xmin="-3.999999999999e0" rmax="6.283813205710e1" zmesh="5.000000000000e0"> +<PP_R> 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Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.000 0.000 0.000000 +3P 0 1 0.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> + +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="Mg" pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="true" functional=" SLA PZ NOGX NOGC" z_valence="2.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="1" l_max_rho="0" l_local="0" mesh_size="171" number_of_wfc="2" number_of_proj="2"/> +<PP_MESH dx="6.249999999999e-2" mesh="171" xmin="-3.999999999999e0" rmax="6.280868437950e1" zmesh="1.200000000000e1"> +<PP_R> 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+4.578061427780000e-6 5.189340393610000e-6 5.882499392100000e-6 6.668577564020000e-6 +7.560127467459999e-6 8.571419644520001e-6 9.718693469870001e-6 1.102043361540000e-5 +1.249769210650000e-5 1.417446433770000e-5 1.607811983340000e-5 1.823989884310000e-5 +2.069550025580000e-5 2.348575336460000e-5 2.665741436570000e-5 3.026409419210000e-5 +3.436735414670000e-5 3.903799406670000e-5 4.435759371390001e-5 5.042032969150000e-5 +5.733516585679999e-5 6.522846750659999e-5 7.424717277679999e-5 8.456263520270001e-5 +9.637529187299998e-5 1.099203974490000e-4 1.254750815330000e-4 1.433670815430000e-4 +1.639856081160000e-4 1.877949209620000e-4 2.153514322190000e-4 2.473252578740000e-4 +2.845277930360001e-4 3.279465501840000e-4 3.787904074810000e-4 4.385477455879999e-4 +5.090617635850000e-4 5.926291323279999e-4 6.921290053810001e-4 8.111932008919998e-4 +9.544316427460000e-4 1.127731829260000e-3 1.338659089860000e-3 1.596993071000000e-3 +1.915449710470000e-3 2.310653388140000e-3 2.804451366520000e-3 3.425687909870000e-3 +4.212597777210000e-3 5.216026077850000e-3 6.503732727840000e-3 8.166098458370000e-3 +1.032358478950000e-2 1.313630947100000e-2 1.681599519860000e-2 2.164030831760000e-2 +2.796903875590000e-2 3.626067947220000e-2 4.708635376280000e-2 6.113602307279999e-2 +7.920944277480001e-2 1.021819788390000e-1 1.309347585040000e-1 1.662412528200000e-1 +2.086103537600000e-1 2.580995848190000e-1 3.141299695060000e-1 3.753490168490000e-1 +4.395919047050000e-1 5.039769969570001e-1 5.651379438370000e-1 6.195560029100000e-1 +6.639262684410000e-1 6.954885474530000e-1 7.122736160970000e-1 7.132476659280000e-1 +6.983628471959999e-1 6.685295994690001e-1 6.255226461610000e-1 5.718273010320000e-1 +5.104327607830000e-1 4.445861395870000e-1 3.775303951220000e-1 3.122532210760000e-1 +2.512750635600000e-1 1.964982943760000e-1 1.491313695860000e-1 1.096914110210000e-1 +7.807734086770001e-2 5.369683029120001e-2 3.562347952000000e-2 2.275901737610000e-2 +1.397780463220000e-2 8.237655242230000e-3 4.649723654690000e-3 2.508722252950000e-3 +1.291156303470000e-3 6.324863962000000e-4 2.942054878050000e-4 1.296230165260000e-4 +5.394616626339999e-5 2.114452661020000e-5 7.780094731580000e-6 2.677688617450000e-6 +8.584776634750000e-7 2.550964449290000e-7 7.006327873220002e-8 1.770339978350000e-8 +4.093129356190000e-9 8.609598379200001e-10 1.637443887080000e-10 2.797378779380000e-11 +4.262698358760002e-12 5.750389608060001e-13 6.812118463639999e-14 7.025355850170001e-15 +6.248699323780002e-16 4.745193956190001e-17 3.043946502029999e-18 1.641657033020000e-19 +8.661859552079999e-21 3.765492999699999e-22 1.331947890950000e-23 3.782946165530001e-25 +8.505521865069998e-27 1.491260320660000e-28 2.006408725760000e-30 +</PP_RHOATOM> +</UPF> diff --git a/backports-6.4.1.diff b/backports-6.4.1.diff new file mode 100644 index 0000000..33d5b8d --- /dev/null +++ b/backports-6.4.1.diff @@ -0,0 +1,615 @@ +diff --git a/FFTXlib/fft_types.f90 b/FFTXlib/fft_types.f90 +index c0d56bf4e..8d66c2e8a 100644 +--- a/FFTXlib/fft_types.f90 ++++ b/FFTXlib/fft_types.f90 +@@ -853,6 +853,7 @@ CONTAINS + SUBROUTINE realspace_grid_init( dfft, at, bg, gcutm, fft_fact ) + ! + ! ... Sets optimal values for dfft%nr[123] and dfft%nr[123]x ++ ! ... If input dfft%nr[123] are non-zero, leaves them unchanged + ! ... If fft_fact is present, force nr[123] to be multiple of fft_fac([123]) + ! + USE fft_support, only: good_fft_dimension, good_fft_order +@@ -876,28 +877,29 @@ CONTAINS + dfft%nr2 = int ( sqrt (gcutm) * sqrt (at(1, 2)**2 + at(2, 2)**2 + at(3, 2)**2) ) + 1 + dfft%nr3 = int ( sqrt (gcutm) * sqrt (at(1, 3)**2 + at(2, 3)**2 + at(3, 3)**2) ) + 1 + +- !write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#if defined (__DEBUG) ++ write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#endif + ! + CALL grid_set( dfft, bg, gcutm, dfft%nr1, dfft%nr2, dfft%nr3 ) + ! ++ IF ( PRESENT(fft_fact) ) THEN ++ dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) ++ dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) ++ dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) ++ ELSE ++ dfft%nr1 = good_fft_order( dfft%nr1 ) ++ dfft%nr2 = good_fft_order( dfft%nr2 ) ++ dfft%nr3 = good_fft_order( dfft%nr3 ) ++ ENDIF + #if defined (__DEBUG) + ELSE + WRITE( stdout, '( /, 3X,"Info: using nr1, nr2, nr3 values from input" )' ) + #endif + END IF +- +- IF (PRESENT(fft_fact)) THEN +- dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) +- dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) +- dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) +- ELSE +- dfft%nr1 = good_fft_order( dfft%nr1 ) +- dfft%nr2 = good_fft_order( dfft%nr2 ) +- dfft%nr3 = good_fft_order( dfft%nr3 ) +- END IF +- ++ ! + dfft%nr1x = good_fft_dimension( dfft%nr1 ) + dfft%nr2x = dfft%nr2 + dfft%nr3x = good_fft_dimension( dfft%nr3 ) +diff --git a/PHonon/PH/bcast_ph_input.f90 b/PHonon/PH/bcast_ph_input.f90 +index 6d8078c1b..4b454872a 100644 +--- a/PHonon/PH/bcast_ph_input.f90 ++++ b/PHonon/PH/bcast_ph_input.f90 +@@ -42,6 +42,7 @@ subroutine bcast_ph_input ( ) + USE YAMBO, ONLY : elph_yambo,dvscf_yambo + ! YAMBO < + USE elph_tetra_mod, ONLY : lshift_q ++ USE ldaU_ph, ONLY : read_dns_bare, d2ns_type + + implicit none + ! +@@ -67,6 +68,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (only_wfc, meta_ionode_id, world_comm ) + call mp_bcast (only_init, meta_ionode_id, world_comm ) + call mp_bcast (search_sym, meta_ionode_id, world_comm) ++ call mp_bcast (read_dns_bare, meta_ionode_id, world_comm) + ! YAMBO > + call mp_bcast (elph_yambo, meta_ionode_id, world_comm) + call mp_bcast (dvscf_yambo, meta_ionode_id, world_comm) +@@ -119,6 +121,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (tmp_dir, meta_ionode_id, world_comm ) + call mp_bcast (prefix, meta_ionode_id, world_comm ) + call mp_bcast (electron_phonon, meta_ionode_id, world_comm ) ++ call mp_bcast (d2ns_type, meta_ionode_id, world_comm ) + ! + ! derived type (one bit at a time) + ! +diff --git a/PHonon/PH/dynmat_hub_bare.f90 b/PHonon/PH/dynmat_hub_bare.f90 +index 0d57abcbc..22b932cb6 100644 +--- a/PHonon/PH/dynmat_hub_bare.f90 ++++ b/PHonon/PH/dynmat_hub_bare.f90 +@@ -82,6 +82,8 @@ SUBROUTINE dynmat_hub_bare + ! + CALL start_clock ( 'dynmat_hub_bare' ) + ! ++ ios = 0 ++ ! + ldim = 2*Hubbard_lmax + 1 + ! + ALLOCATE (dyn_hub_bare(3*nat,3*nat)) +diff --git a/PHonon/PH/dynmat_hub_scf.f90 b/PHonon/PH/dynmat_hub_scf.f90 +index 363327c2b..86c51f37c 100644 +--- a/PHonon/PH/dynmat_hub_scf.f90 ++++ b/PHonon/PH/dynmat_hub_scf.f90 +@@ -118,7 +118,7 @@ SUBROUTINE dynmat_hub_scf (irr, nu_i0, nper) + ! interrupted before the call of this routine) + ! + IF (rec_code_read==10) THEN +- WRITE(stdout,*) 'rec_code_read', rec_code_read ++ !WRITE(stdout,*) 'rec_code_read', rec_code_read + CALL dnsq_scf (nper, lmetq0, nu_i0, irr, .true.) + ENDIF + ! +diff --git a/PHonon/PH/phq_readin.f90 b/PHonon/PH/phq_readin.f90 +index 57ed4dd3e..088044227 100644 +--- a/PHonon/PH/phq_readin.f90 ++++ b/PHonon/PH/phq_readin.f90 +@@ -119,7 +119,7 @@ SUBROUTINE phq_readin() + elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, & + el_ph_nsigma, el_ph_sigma, electron_phonon, & + q_in_band_form, q2d, qplot, low_directory_check, & +- lshift_q ++ lshift_q, read_dns_bare, d2ns_type + + ! tr2_ph : convergence threshold + ! amass : atomic masses +diff --git a/PP/src/ppacf.f90 b/PP/src/ppacf.f90 +index c7b5e9ef6..a55d6649f 100644 +--- a/PP/src/ppacf.f90 ++++ b/PP/src/ppacf.f90 +@@ -58,6 +58,7 @@ PROGRAM do_ppacf + USE vdW_DF_scale, ONLY : xc_vdW_DF_ncc, xc_vdW_DF_spin_ncc, & + get_q0cc_on_grid, get_q0cc_on_grid_spin + USE vasp_xml, ONLY : readxmlfile_vasp ++ USE symm_base, ONLY : fft_fact + + ! + IMPLICIT NONE +@@ -217,9 +218,7 @@ PROGRAM do_ppacf + IF (code_num == 1) THEN + ! + tmp_dir=TRIM(outdir) +-! CALL read_xml_file_internal(.TRUE.) + CALL read_file() +- + ! Check exchange correlation functional + iexch = get_iexch() + icorr = get_icorr() +@@ -685,6 +684,7 @@ PROGRAM do_ppacf + DEALLOCATE ( igk_buf, gk ) + ! + ! CALL setup() ++ fft_fact(:)=1 + CALL exx_grid_init() + CALL exx_mp_init() + CALL exx_div_check() +diff --git a/PP/src/pw2wannier90.f90 b/PP/src/pw2wannier90.f90 +index d9e2c870e..5d977a4f0 100644 +--- a/PP/src/pw2wannier90.f90 ++++ b/PP/src/pw2wannier90.f90 +@@ -1162,7 +1162,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ! + ! Uses nkqs and index_sym from module pw2wan, computes rir + ! +- USE symm_base, ONLY : s, ftau, allfrac ++ USE symm_base, ONLY : s, ft, allfrac + USE fft_base, ONLY : dffts + USE cell_base, ONLY : at, bg + USE wannier, ONLY : rir, read_sym +@@ -1174,8 +1174,8 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + INTEGER , intent(in) :: nsym + REAL(DP) , intent(in) :: sr(3,3,nsym), tvec(3,nsym) + REAL(DP) :: st(3,3), v(3) +- INTEGER, allocatable :: s_in(:,:,:), ftau_in(:,:) +- !REAL(DP), allocatable:: ftau_in(:,:) ++ INTEGER, allocatable :: s_in(:,:,:) ++ REAL(DP), allocatable:: ft_in(:,:) + INTEGER :: nxxs, nr1,nr2,nr3, nr1x,nr2x,nr3x + INTEGER :: ikq, isym, i,j,k, ri,rj,rk, ir + LOGICAL :: ispresent(nsym) +@@ -1189,7 +1189,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + nxxs = nr1x*nr2x*nr3x + ! + ! sr -> s +- ALLOCATE(s_in(3,3,nsym), ftau_in(3,nsym)) ++ ALLOCATE(s_in(3,3,nsym), ft_in(3,nsym)) + IF(read_sym ) THEN + IF(allfrac) THEN + call errore("pw2wan_set_symm", "use_all_frac = .true. + read_sym = .true. not supported", 1) +@@ -1199,17 +1199,17 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + st = transpose( matmul(transpose(bg), transpose(sr(:,:,isym))) ) + s_in(:,:,isym) = nint( matmul(transpose(at), st) ) + v = matmul(transpose(bg), tvec(:,isym)) +- ftau_in(1,isym) = nint(v(1)*nr1) +- ftau_in(2,isym) = nint(v(2)*nr2) +- ftau_in(3,isym) = nint(v(3)*nr3) ++ ft_in(1,isym) = v(1) ++ ft_in(2,isym) = v(2) ++ ft_in(3,isym) = v(3) + END DO +- IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ftau_in(:,1:nsym) /= ftau(:,1:nsym)) ) THEN ++ IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ft_in(:,1:nsym) /= ft(:,1:nsym)) ) THEN + write(stdout,*) " Input symmetry is different from crystal symmetry" + write(stdout,*) + END IF + ELSE + s_in = s(:,:,1:nsym) +- ftau_in = ftau(:,1:nsym) ++ ft_in = ft(:,1:nsym) + END IF + ! + IF(.not. allocated(rir)) ALLOCATE(rir(nxxs,nsym)) +@@ -1240,7 +1240,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ENDDO + ENDDO + ENDDO +- DEALLOCATE(s_in, ftau_in) ++ DEALLOCATE(s_in, ft_in) + END SUBROUTINE pw2wan_set_symm + + !----------------------------------------------------------------------- +@@ -4142,7 +4142,7 @@ SUBROUTINE write_parity + ! 0-th Order + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! 1 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! 1 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4150,21 +4150,21 @@ SUBROUTINE write_parity + ! 1st Order + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4172,63 +4172,63 @@ SUBROUTINE write_parity + ! 2nd Order + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! z^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! z^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4236,133 +4236,133 @@ SUBROUTINE write_parity + ! 3rd Order + IF ( (abs(g_abc(1,igv) - 3.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 3.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and.& + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 3.d0 <= eps6) ) THEN ! z^3 ++ (abs(g_abc(3,igv) - 3.d0) <= eps6) ) THEN ! z^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +diff --git a/PP/src/vasp_read_chgcar_mod.f90 b/PP/src/vasp_read_chgcar_mod.f90 +index c5187e024..536f5344c 100644 +--- a/PP/src/vasp_read_chgcar_mod.f90 ++++ b/PP/src/vasp_read_chgcar_mod.f90 +@@ -64,7 +64,6 @@ MODULE vasp_read_chgcar + INTEGER :: ngxf, ngyf, ngzf, nalloc + INTEGER :: ispin, iat, iz, ixy, nread + REAL(DP), ALLOCATABLE :: rho_r_(:,:), atomom(:) +- REAL(DP), ALLOCATABLE :: rho_r_up(:), rho_r_dn(:) + CHARACTER(LEN=80) :: errmsg + ! + ierr = 0 +@@ -102,15 +101,6 @@ MODULE vasp_read_chgcar + END DO + + CLOSE(iunchg) +- IF(nspin==2) THEN +- ALLOCATE(rho_r_up(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- ALLOCATE(rho_r_dn(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- rho_r_up=0.5_DP*(rho_r_(:,1)+rho_r_(:,2)) +- rho_r_dn=0.5_DP*(rho_r_(:,1)-rho_r_(:,2)) +- rho_r_(:,1)=rho_r_up +- rho_r_(:,2)=rho_r_dn +- DEALLOCATE(rho_r_up, rho_r_dn) +- END IF + END IF + ! CALL mp_bcast( atm, ionode_id, intra_image_comm ) + DO ispin = 1, nspin +diff --git a/PW/src/setup.f90 b/PW/src/setup.f90 +index 276588917..92543ddce 100644 +--- a/PW/src/setup.f90 ++++ b/PW/src/setup.f90 +@@ -137,7 +137,7 @@ SUBROUTINE setup() + IF (ecutfock /= 4*ecutwfc) CALL infomsg & + ('setup','Warning: US/PAW use ecutfock=4*ecutwfc, ecutfock ignored') + IF ( lmd .OR. lbfgs ) CALL errore & +- ('setup','forces for hybrid functionals + US/PAW not implemented') ++ ('setup','forces for hybrid functionals + US/PAW not implemented',1) + IF ( noncolin ) CALL errore & + ('setup','Noncolinear hybrid XC for USPP not implemented',1) + END IF +@@ -519,7 +519,11 @@ SUBROUTINE setup() + ! + ! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity) + ! +- IF ( nosym ) nsym = 1 ++ IF ( nosym ) THEN ++ nsym = 1 ++ invsym = .FALSE. ++ fft_fact(:) = 1 ++ END IF + ! + IF ( nsym > 1 .AND. ibrav == 0 ) CALL infomsg('setup', & + 'DEPRECATED: symmetry with ibrav=0, use correct ibrav instead') +diff --git a/PW/src/symm_base.f90 b/PW/src/symm_base.f90 +index 9d6cabf5c..4106be76a 100644 +--- a/PW/src/symm_base.f90 ++++ b/PW/src/symm_base.f90 +@@ -515,11 +515,14 @@ SUBROUTINE sgam_at ( nat, tau, ityp, sym, no_z_inv) + ! + ! ft_ is in crystal axis and is a valid fractional translation + ! only if ft_(i)=0 or ft_(i)=1/n, with n=2,3,4,6 +- ! The check below is less strict: n must be integer + ! + DO i=1,3 + IF ( ABS (ft_(i)) > eps2 ) THEN +- ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ nfrac = NINT(1.0_dp/ABS(ft_(i))) ++ IF ( ftaux(i) < eps2 .AND. nfrac /= 2 .AND. & ++ nfrac /= 3 .AND. nfrac /= 4 .AND. nfrac /= 6 ) & ++ ftaux(i) = 2*eps2 + ELSE + ftaux(i) = 0.0_dp + END IF +diff --git a/PW/src/v_of_rho.f90 b/PW/src/v_of_rho.f90 +index 7782924f1..295da64fe 100644 +--- a/PW/src/v_of_rho.f90 ++++ b/PW/src/v_of_rho.f90 +@@ -221,7 +221,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur ) + ! spin-polarised case + ! + rhoup = ( rho%of_r(k, 1) + rho%of_r(k, 2) )*0.5d0 +- rhodw = ( rho%of_r(k, 2) - rho%of_r(k, 2) )*0.5d0 ++ rhodw = ( rho%of_r(k, 1) - rho%of_r(k, 2) )*0.5d0 + + rh = rhoup + rhodw + +diff --git a/PP/src/punch_plot.f90 b/PP/src/punch_plot.f90 +index 2800ec3290f252660561c0f04a9178aa1988a149..0cbe56855bee01fc64b9c543b370278445f68262 100644 +--- a/PP/src/punch_plot.f90 ++++ b/PP/src/punch_plot.f90 +@@ -241,8 +239,6 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, & + raux(:) = ( raux(:) + rho%of_r(:,nspin) )/2.0_dp + ELSE IF ( spin_component==2 ) THEN + raux(:) = ( raux(:) - rho%of_r(:,nspin) )/2.0_dp +- ELSE +- CALL errore('punch_plot','spin_component not allowed',3) + ENDIF + END IF + ! +diff --git a/Modules/bfgs_module.f90 b/Modules/bfgs_module.f90 +index b3192bb08541c89d6f31b7036f15588d488ec61d..14a3264c72eb24b9ba3579327cd99ae9b45a771d 100644 +--- a/Modules/bfgs_module.f90 ++++ b/Modules/bfgs_module.f90 +@@ -338,6 +338,7 @@ CONTAINS + CALL reset_bfgs( n ) + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! normalize step but remember its length + nr_step_length = scnorm(step) + step(:) = step(:) / nr_step_length +@@ -388,6 +389,7 @@ CONTAINS + ! ... standard Newton-Raphson step + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + IF ( ( grad(:) .dot. step(:) ) > 0.0_DP ) THEN +@@ -397,6 +399,7 @@ CONTAINS + ! + CALL reset_bfgs( n ) + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + ! +@@ -550,6 +553,7 @@ CONTAINS + ! ... last gradient and reset gdiis history + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + gdiis_iter = 0 + ! diff --git a/patch_old_intel_to_6.4.1 b/patch_old_intel_to_6.4.1 new file mode 100644 index 0000000..ee0cc58 --- /dev/null +++ b/patch_old_intel_to_6.4.1 @@ -0,0 +1,402 @@ +diff --git a/Modules/Makefile b/Modules/Makefile +index 1970bed..438f210 100644 +--- a/Modules/Makefile ++++ b/Modules/Makefile +@@ -160,7 +160,8 @@ ylmr2.o \ + wgauss.o \ + w0gauss.o \ + w1gauss.o \ +-deviatoric.o ++deviatoric.o \ ++read_upf.o + + TLDEPS=libiotk libfox libutil libla libfft + +diff --git a/Modules/make.depend b/Modules/make.depend +index db821b2..95457bd 100644 +--- a/Modules/make.depend ++++ b/Modules/make.depend +@@ -320,10 +320,14 @@ read_pseudo.o : mp_images.o + read_pseudo.o : pseudo_types.o + read_pseudo.o : radial_grids.o + read_pseudo.o : read_uspp.o +-read_pseudo.o : upf.o + read_pseudo.o : upf_to_internal.o + read_pseudo.o : uspp.o + read_pseudo.o : wrappers.o ++read_upf.o : pseudo_types.o ++read_upf.o : radial_grids.o ++read_upf.o : read_upf_schema.o ++read_upf.o : read_upf_v1.o ++read_upf.o : read_upf_v2.o + read_upf_schema.o : kind.o + read_upf_schema.o : parser.o + read_upf_schema.o : pseudo_types.o +diff --git a/Modules/qexsd.f90 b/Modules/qexsd.f90 +index 07f68c8..35a76b5 100644 +--- a/Modules/qexsd.f90 ++++ b/Modules/qexsd.f90 +@@ -707,13 +707,27 @@ CONTAINS + CALL set_labels () + IF ( PRESENT(noncolin)) noncolin_ = noncolin + ! +- IF (PRESENT(U)) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") +- IF (PRESENT(J0)) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) +- IF (PRESENT(alpha)) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") +- IF (PRESENT(beta)) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") +- IF (PRESENT(J)) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) +- IF (PRESENT(starting_ns)) CALL init_starting_ns(starting_ns_ , label) +- IF (PRESENT(Hub_ns)) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ IF (PRESENT(U)) THEN ++ IF (SIZE(U) > 0 ) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") ++ END IF ++ IF (PRESENT(J0)) THEN ++ IF (SIZE(J0) > 0 ) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) ++ END IF ++ IF (PRESENT(alpha)) THEN ++ IF (SIZE(alpha)> 0) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") ++ END IF ++ IF (PRESENT(beta)) THEN ++ IF (SIZE(beta)>0) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") ++ END IF ++ IF (PRESENT(J)) THEN ++ IF(SIZE(J,2) > 0) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) ++ END IF ++ IF (PRESENT(starting_ns)) THEN ++ IF (SIZE(starting_ns,3) > 0 ) CALL init_starting_ns(starting_ns_ , label) ++ END IF ++ IF (PRESENT(Hub_ns) .OR. PRESENT(Hub_ns_nc) ) THEN ++ IF (SIZE(Hub_ns,4)>0 .OR. SIZE(Hub_ns_nc,4) > 0 ) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ END IF + ! + CALL qes_init (obj, "dftU", lda_plus_u_kind, U_, J0_, alpha_, beta_, J_, starting_ns_, Hubbard_ns_, & + U_projection_type) +@@ -839,9 +853,13 @@ CONTAINS + ! + REAL(DP), ALLOCATABLE :: Hubb_occ_aux(:,:) + INTEGER :: i, is,ind, ldim, m1, m2, llmax, nat, nspin ++ LOGICAL :: dononcol = .FALSE. + ! +- ! +- IF (PRESENT(Hub_ns_nc )) THEN ++ ! ++ IF (PRESENT(Hub_ns_nc)) THEN ++ IF (SIZE(Hub_ns_nc,4) > 0) dononcol = .TRUE. ++ END IF ++ IF ( dononcol ) THEN + llmax = SIZE ( Hub_ns_nc, 1) + nat = size(Hub_ns_nc,4) + ALLOCATE (objs(nat)) +@@ -862,7 +880,7 @@ CONTAINS + IF (TRIM(labs(ityp(i))) == 'no Hubbard') objs(i)%lwrite = .FALSE. + END DO + RETURN +- ELSE IF (PRESENT (Hub_ns)) THEN ++ ELSE + llmax = SIZE ( Hub_ns,1) + nat = size(Hub_ns,4) + nspin = size(Hub_ns,3) +diff --git a/Modules/qexsd_input.f90 b/Modules/qexsd_input.f90 +index 8555c61..c4e0d8c 100644 +--- a/Modules/qexsd_input.f90 ++++ b/Modules/qexsd_input.f90 +@@ -164,7 +164,7 @@ MODULE qexsd_input + ! + ! + !-------------------------------------------------------------------------------------------------------------------- +- SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho,nr,nrs,nrb) ++ SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho, nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3) + !-------------------------------------------------------------------------------------------------------------------- + ! + IMPLICIT NONE +@@ -173,25 +173,35 @@ MODULE qexsd_input + CHARACTER(LEN=*),INTENT(IN) :: k_points + REAL(DP),INTENT(IN) :: ecutwfc + REAL(DP),OPTIONAL,INTENT(IN) :: ecutrho +- INTEGER,OPTIONAL,INTENT(IN) :: nr(:), nrs(:), nrb(:) ++ INTEGER,OPTIONAL,INTENT(IN) :: nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3 + ! + TYPE(basisSetItem_type),POINTER :: grid_obj => NULL(), smooth_grid_obj => NULL(), box_obj => NULL() + CHARACTER(LEN=*),PARAMETER :: TAGNAME="basis",FFT_GRID="fft_grid",FFT_SMOOTH="fft_smooth", FFT_BOX="fft_box" + LOGICAL :: gamma_only=.FALSE. ++ INTEGER :: nr1_, nr2_, nr3_ + ! +- IF ( PRESENT(nr)) THEN ++ IF ( PRESENT(nr1) .AND. PRESENT(nr2) .AND. PRESENT(nr3)) THEN + ALLOCATE(grid_obj) +- CALL qes_init (grid_obj,FFT_GRID,nr(1),nr(2),nr(3),"grid set in input") ++ nr1_ = nr1 ++ nr2_ = nr2 ++ nr3_ = nr3 ++ CALL qes_init (grid_obj,FFT_GRID,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrs)) THEN ++ IF( PRESENT(nrs1) .AND. PRESENT(nrs2) .AND. PRESENT(nrs3)) THEN + ALLOCATE(smooth_grid_obj) +- CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nrs(1),nrs(2),nrs(3),"grid set in input") ++ nr1_ = nrs1 ++ nr2_ = nrs2 ++ nr3_ = nrs3 ++ CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrb)) THEN ++ IF( PRESENT(nrb1) .AND. PRESENT(nrb2) .AND. PRESENT(nrb3)) THEN + ALLOCATE(box_obj) +- CALL qes_init (box_obj,FFT_BOX,nrb(1),nrb(2),nrb(3),"grid set in input") ++ nr1_ = nrb1 ++ nr2_ = nrb2 ++ nr3_= nrb3 ++ CALL qes_init (box_obj,FFT_BOX,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! + IF (TRIM(k_points) .EQ. "gamma" ) gamma_only=.TRUE. +diff --git a/Modules/read_pseudo.f90 b/Modules/read_pseudo.f90 +index 5009a3d..2aa321f 100644 +--- a/Modules/read_pseudo.f90 ++++ b/Modules/read_pseudo.f90 +@@ -47,15 +47,26 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp ) + USE pseudo_types, ONLY: pseudo_upf, nullify_pseudo_upf, deallocate_pseudo_upf + USE funct, ONLY: enforce_input_dft, set_dft_from_name, & + get_iexch, get_icorr, get_igcx, get_igcc, get_inlc +- use radial_grids, ONLY: deallocate_radial_grid, nullify_radial_grid ++ use radial_grids, ONLY: radial_grid_type, deallocate_radial_grid, nullify_radial_grid + USE wrappers, ONLY: md5_from_file, f_remove +- USE upf_module, ONLY: read_upf ++ !USE upf_module, ONLY: read_upf + USE emend_upf_module, ONLY: make_emended_upf_copy + USE upf_to_internal, ONLY: add_upf_grid, set_upf_q + USE read_uspp_module, ONLY: readvan, readrrkj + USE m_gth, ONLY: readgth + ! + IMPLICIT NONE ++ INTERFACE ++ SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ++ IMPORT pseudo_upf, radial_grid_type ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ INTEGER,INTENT(INOUT) :: ierr ++ END SUBROUTINE read_upf ++ END INTERFACE + ! + CHARACTER(len=*), INTENT(INOUT) :: input_dft + LOGICAL, OPTIONAL, INTENT(IN) :: printout +diff --git a/Modules/read_upf.f90 b/Modules/read_upf.f90 +new file mode 100644 +index 0000000..75e9086 +--- /dev/null ++++ b/Modules/read_upf.f90 +@@ -0,0 +1,91 @@ ++SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ! ++ !---------------------------------------------+ ++ !! Reads pseudopotential in UPF format (either v.1 or v.2 or upf_schema). ++ !! Derived-type variable *upf* and optionally *grid* store in output the ++ !! data read from file. ++ !! If unit number is provided with the *unit* argument, only UPF v1 format ++ !! is checked; the PP file must be opened and closed outside the routine. ++ !! Otherwise the *filename* argument must be given, file is opened and closed ++ !! inside the routine, all formats will be checked. ++ !! @Note last revision: 01-01-2019 PG - upf fix moved out from here ++ !! @Note last revision: 11-05-2018 PG - removed xml_only ++ ! ++ USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf ++ USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid ++ USE read_upf_v1_module,ONLY: read_upf_v1 ++ USE read_upf_v2_module,ONLY: read_upf_v2 ++ USE read_upf_schema_module ,ONLY: read_upf_schema ++ USE FoX_DOM, ONLY: Node, domException, parseFile, getFirstChild, & ++ getExceptionCode, getTagName ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ !! i/o unit: ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ !! i/o filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ !! the derived type storing the pseudo data ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ !! derived type where is possible to store data on the radial mesh ++ INTEGER,INTENT(INOUT) :: ierr ++ !! On input: ++ !! ierr =0: return if not a valid xml schema or UPF v.2 file ++ !! ierr/=0: continue if not a valid xml schema or UPF v.2 file ++ !! On output: ++ !! ierr=0: xml schema, ierr=-1: UPF v.1, ierr=-2: UPF v.2 ++ !! ierr>0: error reading PP file ++ !! ierr=-81: error reading PP file, possibly UPF fix needed ++ ! ++ TYPE(Node),POINTER :: u,doc ++ INTEGER :: u_temp,& ! i/o unit in case of upf v1 ++ iun, ferr ++ TYPE(DOMException) :: ex ++ INTEGER, EXTERNAL :: find_free_unit ++ ++ ferr = ierr ++ ierr = 0 ++ IF ( present ( unit ) ) THEN ++ REWIND (unit) ++ CALL deallocate_pseudo_upf(upf) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1 (unit, upf, grid, ierr ) ++ IF (ierr == 0 ) ierr = -1 ++ ! ++ ELSE IF (PRESENT(filename) ) THEN ++ doc => parseFile(TRIM(filename), EX = ex ) ++ ierr = getExceptionCode( ex ) ++ IF ( ferr == 0 .AND. ierr == 81 ) THEN ++ ierr = -81 ++ RETURN ++ END IF ++ IF ( ierr == 0 ) THEN ++ u => getFirstChild(doc) ++ SELECT CASE (TRIM(getTagname(u))) ++ CASE ('UPF') ++ CALL read_upf_v2( u, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -2 ++ CASE ('qe_pp:pseudo') ++ CALL read_upf_schema( u, upf, grid, ierr) ++ CASE default ++ ierr = 1 ++ CALL errore('read_upf', 'xml format '//TRIM(getTagName(u))//' not implemented', ierr) ++ END SELECT ++ IF ( ierr > 0 ) CALL errore( 'read_upf', 'File is Incomplete or wrong: '//TRIM(filename), ierr) ++ ! ++ ELSE IF ( ierr > 0 ) THEN ++ ! ++ u_temp = find_free_unit() ++ OPEN (UNIT = u_temp, FILE = TRIM(filename), STATUS = 'old', FORM = 'formatted', IOSTAT = ierr) ++ CALL errore ("upf_module:read_upf", "error while opening file " // TRIM(filename), ierr) ++ CALL deallocate_pseudo_upf( upf ) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1( u_temp, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -1 ++ CLOSE ( u_temp) ++ ! ++ END IF ++ ELSE ++ CALL errore('read_upf', 'Nothing to read !!! Provide either filename or unit optional arguments',1) ++ END IF ++ ! ++ END SUBROUTINE read_upf ++ +diff --git a/PW/src/input.f90 b/PW/src/input.f90 +index 8d9822d..e5fc42c 100644 +--- a/PW/src/input.f90 ++++ b/PW/src/input.f90 +@@ -1689,7 +1689,7 @@ SUBROUTINE iosys() + ! + ! ... End of reading input parameters + ! +-#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1300) ++#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1100) + CALL pw_init_qexsd_input(qexsd_input_obj, obj_tagname="input") + #endif + CALL deallocate_input_parameters () +diff --git a/PW/src/pw_init_qexsd_input.f90 b/PW/src/pw_init_qexsd_input.f90 +index fc3a435..7c91a56 100644 +--- a/PW/src/pw_init_qexsd_input.f90 ++++ b/PW/src/pw_init_qexsd_input.f90 +@@ -118,7 +118,7 @@ + hubbard_J0_(:), hubbard_beta_(:),starting_ns_(:,:,:) + CHARACTER(LEN=3),ALLOCATABLE :: species_(:) + INTEGER, POINTER :: nr_1,nr_2, nr_3, nrs_1, nrs_2, nrs_3, nrb_1, nrb_2, nrb_3 +- INTEGER,ALLOCATABLE :: nr_(:), nrs_(:), nrb_(:) ++ INTEGER, TARGET :: nr_1_,nr_2_, nr_3_, nrs_1_, nrs_2_, nrs_3_, nrb_1_, nrb_2_, nrb_3_ + ! + ! + NULLIFY (gate_ptr, block_ptr, relaxz_ptr, block_1_ptr, block_2_ptr, block_height_ptr, zgate_ptr, dftU_, vdW_, hybrid_) +@@ -280,25 +280,35 @@ + IF ( ANY(ip_hubbard_u(1:ntyp) /=0.0_DP)) THEN + ALLOCATE(hubbard_U_(ntyp)) + hubbard_U_(1:ntyp) = ip_hubbard_u(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_U_(0)) + END IF + IF (ANY (ip_hubbard_J0 /=0.0_DP)) THEN + ALLOCATE(hubbard_J0_(ntyp)) + hubbard_J0_ (1:ntyp) = ip_hubbard_J0(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_J0_(0)) + END IF + IF (ANY (ip_hubbard_alpha /=0.0_DP)) THEN + ALLOCATE(hubbard_alpha_(ntyp)) + hubbard_alpha_ (1:ntyp) = ip_hubbard_alpha(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_alpha_(0)) + END IF + IF (ANY (ip_hubbard_beta /=0.0_DP)) THEN + ALLOCATE(hubbard_beta_(ntyp)) + hubbard_beta_ (1:ntyp) = ip_hubbard_beta(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_beta_(0)) + END IF + IF (ANY (ip_hubbard_J(:,1:ntyp) /=0.0_DP )) THEN + ALLOCATE(hubbard_J_(3,ntyp)) + hubbard_J_(1:3,1:ntyp) = ip_hubbard_J(1:3,1:ntyp) +- END IF +- IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN +- IF (lsda) THEN ++ ELSE ++ ALLOCATE(hubbard_J_(3,0)) ++ END IF ++ IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN ++ IF (lsda) THEN + spin_ns = 2 + ELSE + spin_ns = 1 +@@ -306,8 +316,10 @@ + ALLOCATE (starting_ns_(2*hublmax+1, spin_ns, ntyp)) + starting_ns_ (1:2*hublmax+1, 1:spin_ns, 1:ntyp) = & + starting_ns_eigenvalue(1:2*hublmax+1, 1:spin_ns, 1:ntyp) +- END IF +- CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & ++ ELSE ++ ALLOCATE(starting_ns_(1,1,0)) ++ END IF ++ CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & + IS_HUBBARD = is_hubbard(1:ntyp), LDA_PLUS_U_KIND = ip_lda_plus_u_kind, & + U_PROJECTION_TYPE=u_projection_type, U=hubbard_U_, J0=hubbard_J0_, NONCOLIN=ip_noncolin, & + ALPHA = hubbard_alpha_, BETA = hubbard_beta_, J = hubbard_J_, STARTING_NS = starting_ns_ ) +@@ -364,19 +376,32 @@ + ! BASIS ELEMENT + !--------------------------------------------------------------------------------------------------------------------------- + IF (ANY([ip_nr1,ip_nr2,ip_nr3] /=0)) THEN +- ALLOCATE (nr_(3)) +- nr_ = [ip_nr1,ip_nr2,ip_nr3] ++ nr_1_ = ip_nr1 ++ nr_1 => nr_1_ ++ nr_2_ = ip_nr2 ++ nr_2 => nr_2_ ++ nr_3_ = ip_nr3 ++ nr_3 => nr_3_ + END IF + IF (ANY([ip_nr1s,ip_nr2s,ip_nr3s] /=0)) THEN +- ALLOCATE (nrs_(3)) +- nrs_ = [ip_nr1s,ip_nr2s,ip_nr3s] ++ nrs_1_ = ip_nr1s ++ nrs_1 => nrs_1_ ++ nrs_2_ = ip_nr2s ++ nrs_2 => nrs_2_ ++ nrs_3_ = ip_nr3 ++ nrs_3 => nrs_3_ + END IF + IF (ANY([ip_nr1b,ip_nr2b,ip_nr3b] /=0)) THEN +- ALLOCATE(nrb_(3)) +- nrb_ = [ip_nr1b,ip_nr2b,ip_nr3b] ++ nrb_1_ = ip_nr1b ++ nrb_1 => nrb_1_ ++ nrb_2_ = ip_nr2b ++ nrb_2 => nrb_2_ ++ nrb_3_ = ip_nr3b ++ nrb_3 => nrb_3_ + END IF + +- CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_ , nrs_, nrb_ ) ++CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_1, nr_2, nr_3, nrs_1, nrs_2, nrs_3, & ++ nrb_1, nrb_2, nrb_3 ) + !----------------------------------------------------------------------------------------------------------------------------- + ! ELECTRON CONTROL + !------------------------------------------------------------------------------------------------------------------------------ diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 43000e5..87c0741 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -3,6 +3,11 @@ # works on other fedora and epel releases, which are supported by this software. # No quick Rawhide-only fixes will be allowed. +%if 0%{?el6} +unsupported https://gitlab.com/QEF/q-e/issues/113 +%quit +%endif + # missing on el6 %{?!_fmoddir: %global _fmoddir %{_libdir}/gfortran/modules} @@ -18,10 +23,12 @@ ExclusiveArch: %{openblas_arches} %global wnoflags -Wno-unused-variable -Wno-conversion -Wno-unused-dummy-argument -Wno-character-truncation -Wno-missing-include-dirs -Wno-unused-function -Wno-maybe-unitialized Name: quantum-espresso -Version: 5.4.0 -Release: 20%{?dist} +Version: 6.4.1 +Release: 1%{?dist} Summary: A suite for electronic-structure calculations and materials modeling +Provides: bundled(FoXlibf) + License: GPLv2+ # BSD: PP/src/bgw2pw.f90 # BSD: PP/src/pw2bgw.f90 @@ -32,16 +39,10 @@ License: GPLv2+ # zlib/libpng: clib/md5.c # zlib/libpng: clib/md5.h URL: http://www.quantum-espresso.org/ -Source0: http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz -Source1: http://www.qe-forge.org/gf/download/frsrelease/211/962/PHonon-5.4.0.tar.gz -Source2: http://www.qe-forge.org/gf/download/frsrelease/211/958/xspectra-5.4.0.tar.gz -Source3: http://www.qe-forge.org/gf/download/frsrelease/211/961/PWgui-5.4.0.tar.gz -Source4: http://www.qe-forge.org/gf/download/frsrelease/211/957/GWW-5.4.0.tar.gz -Source5: http://www.qe-forge.org/gf/download/frsrelease/211/956/tddfpt-5.4.0.tar.gz -Source6: http://www.qe-forge.org/gf/download/frsrelease/211/960/pwcond-5.4.0.tar.gz -Source7: http://www.qe-forge.org/gf/download/frsrelease/211/954/atomic-5.4.0.tar.gz -Source8: http://www.qe-forge.org/gf/download/frsrelease/211/959/neb-5.4.0.tar.gz -Source9: http://www.qe-forge.org/gf/download/frsrelease/211/963/test-suite-5.4.0.tar… +Source0: https://github.com/QEF/q-e/archive/qe-%{version}.tar.gz + +Patch0: backports-6.4.1.diff +Patch1: patch_old_intel_to_6.4.1 # pseudopotentials not included in the source and needed by PW/tests Source21: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ag.pbe-dn-rrkj… @@ -84,6 +85,8 @@ Source57: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-n Source58: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-rrkj.UPF Source59: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pz-vbc.UPF Source60: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pz-sp-van_a… +Source61: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mg.pz-n-vbc.UPF +Source62: http://www.quantum-espresso.org/wp-content/uploads/upf_files/B.pz-vbc.UPF # handle license on el{6,7}: global must be defined after the License field above %{!?_licensedir: %global license %doc} @@ -137,7 +140,10 @@ Requires: openmpi BuildRequires: scalapack-openmpi BuildRequires: blacs-openmpi %endif - +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-openmpi +Requires: blacs-openmpi +%endif %description openmpi %{desc_base} @@ -176,6 +182,10 @@ Requires: mpich BuildRequires: scalapack-mpich BuildRequires: blacs-mpich %endif +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-mpich +Requires: blacs-mpich +%endif %description mpich %{desc_base} @@ -206,21 +216,19 @@ This package contains static libraries for mpich. %prep -%setup -q -n espresso-%{version} -%setup -q -n espresso-%{version} -a1 -a2 -a3 -a4 -a4 -a5 -a6 -a7 -a8 -a9 -# remove bundled libraries -rm -rf archive/lapack-*.tar.gz -rm -rf archive/blas-*.tar.gz -rm -rf archive/ELPA-*.tar.gz - -# fix fatal error: fft_defs.h: No such file or directory -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -I../../include|' install/make.sys.in +%setup -q -n q-e-qe-%{version} +%patch0 -p1 +%patch1 -p1 -# build exx -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.sys.in +# remove bundled libraries +rm -rf archive/lapack*gz +rm -rf archive/blas*gz +rm -rf archive/ELPA*gz # use specified compiler flags -sed -i 's|@fflags@|@cflags@|' install/make.sys.in +sed -i 's|@fflags@|@cflags@|' install/make.inc.in +# build exx +sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.inc.in # Horror! Tests use $HOME/tmp or /tmp by default! sed -i 's#TMP_DIR=.*#TMP_DIR=./tmp#' environment_variables @@ -241,6 +249,18 @@ sed -i '/D__XLF/d' install/configure sed -i 's/try_dflags -D__LINUX_ESSL/try_dflags/' install/configure sed -i 's/have_essl=1/have_essl=0/' install/configure +# force system FoX fortran modulues +# rm -rf archive/fox*gz +# sed -i 's#$(MOD_FLAG)$(TOPDIR)/FoX/finclude#-I/usr/include/FoX#' install/make.inc.in +# qe distributes a custom version of FoX, since f31 FoX fails with +# fox_init_module.f90:22:31: +# BUILDSTDERR: 22 | CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = errcodes(3)) +# BUILDSTDERR: | 1 +# BUILDSTDERR: Error: Keyword argument 'err_code' at (1) is not in the procedure + +# FoX needs -fPIC on f31 +sed -i 's|FOX_FLAGS =|FOX_FLAGS = -fPIC|' install/make.inc.in + %build # Have to do off-root builds to be able to build many versions at once @@ -257,8 +277,10 @@ if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then e if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then export LIBMPI='-lmpi -lmpi_usempif08 -lmpi_mpifh'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich2" ]; then export LIBMPI='-lmpich'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich" ]; then export LIBMPI='-lmpich'; fi&& \ -CC=gcc CXX=c++ FC=gfortran \ - MPIF90=$MPIF90 \ + CC=gcc \ + CXX=c++ \ + FC='gfortran' \ + MPIF90='$MPIF90 %{optflags}' \ FCFLAGS='%{optflags}' \ CFLAGS='%{optflags} %{wnoflags}' \ FFLAGS='%{optflags}' \ @@ -329,7 +351,13 @@ EXE_SUFFIX="" MPI_SUFFIX="_serial" MPI_BIN=%{_bindir} MPI_LIB=%{_libdir} MPI_FOR %check # clean removes all extra pseudo - must copy them now -cp -p %{expand: %{lua: for i=21,60 do print("%{SOURCE"..i.."} ") end}} pseudo/ +cp -p %{expand: %{lua: for i=21,62 do print("%{SOURCE"..i.."} ") end}} pseudo/ + +%if 0%{?el6} +export TIMEOUT_OPTS='1800' +%else +export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800' +%endif # To avoid replicated code define a macro %global docheck() \ @@ -337,7 +365,7 @@ cp -rp test-suite.orig test-suite&& \ pushd test-suite&& \ sed -i "s</bin/cp.x</bin$MPI_SUFFIX/cp.x<" ./run-cp.sh&& \ sed -i "s</bin/pw.x</bin$MPI_SUFFIX/pw.x<" ./run-pw.sh&& \ -%{__make} 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ +timeout ${TIMEOUT_OPTS} %{__make} run-tests-parallel 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ popd&& \ rm -rf test-suite @@ -372,29 +400,29 @@ mv test-suite.orig test-suite %files -%license README License +%license License %{_bindir}/*.x %{_bindir}/iotk %files devel -%license README License +%license License %{_fmoddir}/iotk*.mod %files static -%license README License +%license License %{_libdir}/libiotk.a %files openmpi -%license README License +%license License %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/*.x_openmpi %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/iotk_openmpi %files openmpi-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/openmpi%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -404,18 +432,18 @@ mv test-suite.orig test-suite %files openmpi-static -%license README License +%license License %{_libdir}/openmpi%{?_cc_name_suffix}/lib/libiotk.a %files mpich -%license README License +%license License %{_libdir}/mpich%{?_opt_cc_suffix}/bin/*.x_mpich %{_libdir}/mpich%{?_opt_cc_suffix}/bin/iotk_mpich %files mpich-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/mpich%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -425,11 +453,15 @@ mv test-suite.orig test-suite %files mpich-static -%license README License +%license License %{_libdir}/mpich%{?_cc_name_suffix}/lib/libiotk.a %changelog +* Fri May 17 2019 Marcin Dulak <Marcin.Dulak(a)gmail.com> - 6.4.1-1 +- new upstream release +- kill hanging tests after timeout + * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 - Rebuild for openmpi 3.1.3 diff --git a/sources b/sources index fdcd671..382acab 100644 --- a/sources +++ b/sources @@ -1,10 +1,4 @@ -24dc0d8bf5cf4eb4dc38e1c18a80b3ee atomic-5.4.0.tar.gz -8bb78181b39bd084ae5cb7a512c1cfe7 espresso-5.4.0.tar.gz -b19d777109867578706a6a33feb2fdb8 GWW-5.4.0.tar.gz -254f929259fb06036b78c493cf18e5d6 neb-5.4.0.tar.gz -f641fe9dcf0ec8f1e47d74e3c7c39705 PHonon-5.4.0.tar.gz -31c1cd8cd76752833a9205d456093d0a pwcond-5.4.0.tar.gz -159dfdb6b0279f676ed5075c343992df PWgui-5.4.0.tar.gz -2101533a627644ef467b60d400977eab tddfpt-5.4.0.tar.gz -850ce90cf6b4c5f78bb57c02c88a734d test-suite-5.4.0.tar.gz -95080929c87389cd15cf765048cfc9d2 xspectra-5.4.0.tar.gz +SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a +SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 +SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 +SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216 commit 9cd50f6bf7cc9a53a8398442b7c24fc80bc298ee Author: Orion Poplawski <orion(a)nwra.com> Date: Wed Feb 13 21:49:36 2019 -0700 Rebuild for openmpi 3.1.3 diff --git a/quantum-espresso.spec b/quantum-espresso.spec index eb5fe32..43000e5 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -19,7 +19,7 @@ ExclusiveArch: %{openblas_arches} Name: quantum-espresso Version: 5.4.0 -Release: 19%{?dist} +Release: 20%{?dist} Summary: A suite for electronic-structure calculations and materials modeling License: GPLv2+ @@ -430,6 +430,9 @@ mv test-suite.orig test-suite %changelog +* Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 +- Rebuild for openmpi 3.1.3 + * Sat Feb 02 2019 Fedora Release Engineering <releng(a)fedoraproject.org> - 5.4.0-19 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild commit 8b709e7421be4c0e202b53388791e3db03cefbf0 Author: Fedora Release Engineering <releng(a)fedoraproject.org> Date: Sat Feb 2 10:52:22 2019 +0000 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild Signed-off-by: Fedora Release Engineering <releng(a)fedoraproject.org> diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 27b276e..eb5fe32 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -19,7 +19,7 @@ ExclusiveArch: %{openblas_arches} Name: quantum-espresso Version: 5.4.0 -Release: 18%{?dist} +Release: 19%{?dist} Summary: A suite for electronic-structure calculations and materials modeling License: GPLv2+ @@ -430,6 +430,9 @@ mv test-suite.orig test-suite %changelog +* Sat Feb 02 2019 Fedora Release Engineering <releng(a)fedoraproject.org> - 5.4.0-19 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild + * Sat Jul 14 2018 Fedora Release Engineering <releng(a)fedoraproject.org> - 5.4.0-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild

1 0

Architecture specific change in rpms/quantum-espresso.git
by githook-noreply＠fedoraproject.org 19 May '19

19 May '19

The package rpms/quantum-espresso.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/quantum-espresso.git/commit/?id=191…. Change: +ExclusiveArch: x86_64 %{ix86} Thanks. Full change: ============ commit 191c8889218523f7e4836b7ccc8a92d84f29d337 Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 21:57:40 2019 +0000 disable failed architectures diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 87c0741..abc3f40 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -16,7 +16,8 @@ unsupported https://gitlab.com/QEF/q-e/issues/113 ExclusiveArch: x86_64 %{ix86} %else %{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -ExclusiveArch: %{openblas_arches} +# qe-6.4.1 fails to find openblas, fftw on other %%{openblas_arches} than those below +ExclusiveArch: x86_64 %{ix86} %endif # disable compilation warnings @@ -461,6 +462,7 @@ mv test-suite.orig test-suite * Fri May 17 2019 Marcin Dulak <Marcin.Dulak(a)gmail.com> - 6.4.1-1 - new upstream release - kill hanging tests after timeout +- disable failed architectures: configure fails to find openblas, fftw on other %%{openblas_arches} than x86_64 %%{ix86} * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 - Rebuild for openmpi 3.1.3 commit 118e0048e3c1b432e697d531d50805dbcbe44fc5 Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 20:21:41 2019 +0000 I'm not sure UPF need to be in sources diff --git a/.gitignore b/.gitignore index d8432f5..0f1913f 100644 --- a/.gitignore +++ b/.gitignore @@ -67,8 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz -/qe-6.4.1.tar.gz /B.pz-vbc.UPF /Mg.pz-n-vbc.UPF /backports-6.4.1.diff /patch_old_intel_to_6.4.1 +/qe-6.4.1.tar.gz diff --git a/sources b/sources index 382acab..54c9d11 100644 --- a/sources +++ b/sources @@ -1,4 +1 @@ -SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a -SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 -SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 -SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216 +SHA512 (qe-6.4.1.tar.gz) = 896c7d4ab7fc041f6712f2d2c2e7e6b0a41d2d2f768e4f6e14f57350b1273258c9e78eefb8475bbe505b73c18bfea1e87728ae927776f82cc1d333ecc7b63d68 commit b598cb7d083894ecbf2a9abf825bc704f84f762f Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 20:13:36 2019 +0000 new upstream release diff --git a/.gitignore b/.gitignore index d08366c..d8432f5 100644 --- a/.gitignore +++ b/.gitignore @@ -67,3 +67,8 @@ /tddfpt-5.4.0.tar.gz /test-suite-5.4.0.tar.gz /xspectra-5.4.0.tar.gz +/qe-6.4.1.tar.gz +/B.pz-vbc.UPF +/Mg.pz-n-vbc.UPF +/backports-6.4.1.diff +/patch_old_intel_to_6.4.1 diff --git a/B.pz-vbc.UPF b/B.pz-vbc.UPF new file mode 100644 index 0000000..566b3d9 --- /dev/null +++ b/B.pz-vbc.UPF @@ -0,0 +1,326 @@ +<UPF version="2.0.1"> +<PP_INFO> +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: B +Functional: SLA PZ NOGX NOGC +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.000 0.000 0.000000 +2P 0 1 1.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> + +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="B " pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="false" functional=" SLA PZ NOGX NOGC" z_valence="3.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="0" l_max_rho="0" l_local="0" mesh_size="157" number_of_wfc="2" number_of_proj="1"/> +<PP_MESH dx="6.249999999999e-2" mesh="157" xmin="-3.999999999999e0" rmax="6.283813205710e1" zmesh="5.000000000000e0"> +<PP_R> 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Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.000 0.000 0.000000 +3P 0 1 0.00 0.000 0.000 0.000000 +Generation configuration: not available. +</PP_INFO> + +<PP_HEADER generated="Generated by new atomic code, or converted to UPF format" author="" date="" comment="" element="Mg" pseudo_type="NC" relativistic="no" is_ultrasoft="false" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="false" paw_as_gipaw="false" core_correction="true" functional=" SLA PZ NOGX NOGC" z_valence="2.000000000000e0" total_psenergy="0.000000000000e0" wfc_cutoff="0.000000000000e0" rho_cutoff="0.000000000000e0" l_max="1" l_max_rho="0" l_local="0" mesh_size="171" number_of_wfc="2" number_of_proj="2"/> +<PP_MESH dx="6.249999999999e-2" mesh="171" xmin="-3.999999999999e0" rmax="6.280868437950e1" zmesh="1.200000000000e1"> +<PP_R> 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+4.578061427780000e-6 5.189340393610000e-6 5.882499392100000e-6 6.668577564020000e-6 +7.560127467459999e-6 8.571419644520001e-6 9.718693469870001e-6 1.102043361540000e-5 +1.249769210650000e-5 1.417446433770000e-5 1.607811983340000e-5 1.823989884310000e-5 +2.069550025580000e-5 2.348575336460000e-5 2.665741436570000e-5 3.026409419210000e-5 +3.436735414670000e-5 3.903799406670000e-5 4.435759371390001e-5 5.042032969150000e-5 +5.733516585679999e-5 6.522846750659999e-5 7.424717277679999e-5 8.456263520270001e-5 +9.637529187299998e-5 1.099203974490000e-4 1.254750815330000e-4 1.433670815430000e-4 +1.639856081160000e-4 1.877949209620000e-4 2.153514322190000e-4 2.473252578740000e-4 +2.845277930360001e-4 3.279465501840000e-4 3.787904074810000e-4 4.385477455879999e-4 +5.090617635850000e-4 5.926291323279999e-4 6.921290053810001e-4 8.111932008919998e-4 +9.544316427460000e-4 1.127731829260000e-3 1.338659089860000e-3 1.596993071000000e-3 +1.915449710470000e-3 2.310653388140000e-3 2.804451366520000e-3 3.425687909870000e-3 +4.212597777210000e-3 5.216026077850000e-3 6.503732727840000e-3 8.166098458370000e-3 +1.032358478950000e-2 1.313630947100000e-2 1.681599519860000e-2 2.164030831760000e-2 +2.796903875590000e-2 3.626067947220000e-2 4.708635376280000e-2 6.113602307279999e-2 +7.920944277480001e-2 1.021819788390000e-1 1.309347585040000e-1 1.662412528200000e-1 +2.086103537600000e-1 2.580995848190000e-1 3.141299695060000e-1 3.753490168490000e-1 +4.395919047050000e-1 5.039769969570001e-1 5.651379438370000e-1 6.195560029100000e-1 +6.639262684410000e-1 6.954885474530000e-1 7.122736160970000e-1 7.132476659280000e-1 +6.983628471959999e-1 6.685295994690001e-1 6.255226461610000e-1 5.718273010320000e-1 +5.104327607830000e-1 4.445861395870000e-1 3.775303951220000e-1 3.122532210760000e-1 +2.512750635600000e-1 1.964982943760000e-1 1.491313695860000e-1 1.096914110210000e-1 +7.807734086770001e-2 5.369683029120001e-2 3.562347952000000e-2 2.275901737610000e-2 +1.397780463220000e-2 8.237655242230000e-3 4.649723654690000e-3 2.508722252950000e-3 +1.291156303470000e-3 6.324863962000000e-4 2.942054878050000e-4 1.296230165260000e-4 +5.394616626339999e-5 2.114452661020000e-5 7.780094731580000e-6 2.677688617450000e-6 +8.584776634750000e-7 2.550964449290000e-7 7.006327873220002e-8 1.770339978350000e-8 +4.093129356190000e-9 8.609598379200001e-10 1.637443887080000e-10 2.797378779380000e-11 +4.262698358760002e-12 5.750389608060001e-13 6.812118463639999e-14 7.025355850170001e-15 +6.248699323780002e-16 4.745193956190001e-17 3.043946502029999e-18 1.641657033020000e-19 +8.661859552079999e-21 3.765492999699999e-22 1.331947890950000e-23 3.782946165530001e-25 +8.505521865069998e-27 1.491260320660000e-28 2.006408725760000e-30 +</PP_RHOATOM> +</UPF> diff --git a/backports-6.4.1.diff b/backports-6.4.1.diff new file mode 100644 index 0000000..33d5b8d --- /dev/null +++ b/backports-6.4.1.diff @@ -0,0 +1,615 @@ +diff --git a/FFTXlib/fft_types.f90 b/FFTXlib/fft_types.f90 +index c0d56bf4e..8d66c2e8a 100644 +--- a/FFTXlib/fft_types.f90 ++++ b/FFTXlib/fft_types.f90 +@@ -853,6 +853,7 @@ CONTAINS + SUBROUTINE realspace_grid_init( dfft, at, bg, gcutm, fft_fact ) + ! + ! ... Sets optimal values for dfft%nr[123] and dfft%nr[123]x ++ ! ... If input dfft%nr[123] are non-zero, leaves them unchanged + ! ... If fft_fact is present, force nr[123] to be multiple of fft_fac([123]) + ! + USE fft_support, only: good_fft_dimension, good_fft_order +@@ -876,28 +877,29 @@ CONTAINS + dfft%nr2 = int ( sqrt (gcutm) * sqrt (at(1, 2)**2 + at(2, 2)**2 + at(3, 2)**2) ) + 1 + dfft%nr3 = int ( sqrt (gcutm) * sqrt (at(1, 3)**2 + at(2, 3)**2 + at(3, 3)**2) ) + 1 + +- !write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 +- !write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#if defined (__DEBUG) ++ write (6,*) sqrt(gcutm)*sqrt(at(1,1)**2 + at(2,1)**2 + at(3,1)**2) , dfft%nr1 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,2)**2 + at(2,2)**2 + at(3,2)**2) , dfft%nr2 ++ write (6,*) sqrt(gcutm)*sqrt(at(1,3)**2 + at(2,3)**2 + at(3,3)**2) , dfft%nr3 ++#endif + ! + CALL grid_set( dfft, bg, gcutm, dfft%nr1, dfft%nr2, dfft%nr3 ) + ! ++ IF ( PRESENT(fft_fact) ) THEN ++ dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) ++ dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) ++ dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) ++ ELSE ++ dfft%nr1 = good_fft_order( dfft%nr1 ) ++ dfft%nr2 = good_fft_order( dfft%nr2 ) ++ dfft%nr3 = good_fft_order( dfft%nr3 ) ++ ENDIF + #if defined (__DEBUG) + ELSE + WRITE( stdout, '( /, 3X,"Info: using nr1, nr2, nr3 values from input" )' ) + #endif + END IF +- +- IF (PRESENT(fft_fact)) THEN +- dfft%nr1 = good_fft_order( dfft%nr1, fft_fact(1) ) +- dfft%nr2 = good_fft_order( dfft%nr2, fft_fact(2) ) +- dfft%nr3 = good_fft_order( dfft%nr3, fft_fact(3) ) +- ELSE +- dfft%nr1 = good_fft_order( dfft%nr1 ) +- dfft%nr2 = good_fft_order( dfft%nr2 ) +- dfft%nr3 = good_fft_order( dfft%nr3 ) +- END IF +- ++ ! + dfft%nr1x = good_fft_dimension( dfft%nr1 ) + dfft%nr2x = dfft%nr2 + dfft%nr3x = good_fft_dimension( dfft%nr3 ) +diff --git a/PHonon/PH/bcast_ph_input.f90 b/PHonon/PH/bcast_ph_input.f90 +index 6d8078c1b..4b454872a 100644 +--- a/PHonon/PH/bcast_ph_input.f90 ++++ b/PHonon/PH/bcast_ph_input.f90 +@@ -42,6 +42,7 @@ subroutine bcast_ph_input ( ) + USE YAMBO, ONLY : elph_yambo,dvscf_yambo + ! YAMBO < + USE elph_tetra_mod, ONLY : lshift_q ++ USE ldaU_ph, ONLY : read_dns_bare, d2ns_type + + implicit none + ! +@@ -67,6 +68,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (only_wfc, meta_ionode_id, world_comm ) + call mp_bcast (only_init, meta_ionode_id, world_comm ) + call mp_bcast (search_sym, meta_ionode_id, world_comm) ++ call mp_bcast (read_dns_bare, meta_ionode_id, world_comm) + ! YAMBO > + call mp_bcast (elph_yambo, meta_ionode_id, world_comm) + call mp_bcast (dvscf_yambo, meta_ionode_id, world_comm) +@@ -119,6 +121,7 @@ subroutine bcast_ph_input ( ) + call mp_bcast (tmp_dir, meta_ionode_id, world_comm ) + call mp_bcast (prefix, meta_ionode_id, world_comm ) + call mp_bcast (electron_phonon, meta_ionode_id, world_comm ) ++ call mp_bcast (d2ns_type, meta_ionode_id, world_comm ) + ! + ! derived type (one bit at a time) + ! +diff --git a/PHonon/PH/dynmat_hub_bare.f90 b/PHonon/PH/dynmat_hub_bare.f90 +index 0d57abcbc..22b932cb6 100644 +--- a/PHonon/PH/dynmat_hub_bare.f90 ++++ b/PHonon/PH/dynmat_hub_bare.f90 +@@ -82,6 +82,8 @@ SUBROUTINE dynmat_hub_bare + ! + CALL start_clock ( 'dynmat_hub_bare' ) + ! ++ ios = 0 ++ ! + ldim = 2*Hubbard_lmax + 1 + ! + ALLOCATE (dyn_hub_bare(3*nat,3*nat)) +diff --git a/PHonon/PH/dynmat_hub_scf.f90 b/PHonon/PH/dynmat_hub_scf.f90 +index 363327c2b..86c51f37c 100644 +--- a/PHonon/PH/dynmat_hub_scf.f90 ++++ b/PHonon/PH/dynmat_hub_scf.f90 +@@ -118,7 +118,7 @@ SUBROUTINE dynmat_hub_scf (irr, nu_i0, nper) + ! interrupted before the call of this routine) + ! + IF (rec_code_read==10) THEN +- WRITE(stdout,*) 'rec_code_read', rec_code_read ++ !WRITE(stdout,*) 'rec_code_read', rec_code_read + CALL dnsq_scf (nper, lmetq0, nu_i0, irr, .true.) + ENDIF + ! +diff --git a/PHonon/PH/phq_readin.f90 b/PHonon/PH/phq_readin.f90 +index 57ed4dd3e..088044227 100644 +--- a/PHonon/PH/phq_readin.f90 ++++ b/PHonon/PH/phq_readin.f90 +@@ -119,7 +119,7 @@ SUBROUTINE phq_readin() + elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, & + el_ph_nsigma, el_ph_sigma, electron_phonon, & + q_in_band_form, q2d, qplot, low_directory_check, & +- lshift_q ++ lshift_q, read_dns_bare, d2ns_type + + ! tr2_ph : convergence threshold + ! amass : atomic masses +diff --git a/PP/src/ppacf.f90 b/PP/src/ppacf.f90 +index c7b5e9ef6..a55d6649f 100644 +--- a/PP/src/ppacf.f90 ++++ b/PP/src/ppacf.f90 +@@ -58,6 +58,7 @@ PROGRAM do_ppacf + USE vdW_DF_scale, ONLY : xc_vdW_DF_ncc, xc_vdW_DF_spin_ncc, & + get_q0cc_on_grid, get_q0cc_on_grid_spin + USE vasp_xml, ONLY : readxmlfile_vasp ++ USE symm_base, ONLY : fft_fact + + ! + IMPLICIT NONE +@@ -217,9 +218,7 @@ PROGRAM do_ppacf + IF (code_num == 1) THEN + ! + tmp_dir=TRIM(outdir) +-! CALL read_xml_file_internal(.TRUE.) + CALL read_file() +- + ! Check exchange correlation functional + iexch = get_iexch() + icorr = get_icorr() +@@ -685,6 +684,7 @@ PROGRAM do_ppacf + DEALLOCATE ( igk_buf, gk ) + ! + ! CALL setup() ++ fft_fact(:)=1 + CALL exx_grid_init() + CALL exx_mp_init() + CALL exx_div_check() +diff --git a/PP/src/pw2wannier90.f90 b/PP/src/pw2wannier90.f90 +index d9e2c870e..5d977a4f0 100644 +--- a/PP/src/pw2wannier90.f90 ++++ b/PP/src/pw2wannier90.f90 +@@ -1162,7 +1162,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ! + ! Uses nkqs and index_sym from module pw2wan, computes rir + ! +- USE symm_base, ONLY : s, ftau, allfrac ++ USE symm_base, ONLY : s, ft, allfrac + USE fft_base, ONLY : dffts + USE cell_base, ONLY : at, bg + USE wannier, ONLY : rir, read_sym +@@ -1174,8 +1174,8 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + INTEGER , intent(in) :: nsym + REAL(DP) , intent(in) :: sr(3,3,nsym), tvec(3,nsym) + REAL(DP) :: st(3,3), v(3) +- INTEGER, allocatable :: s_in(:,:,:), ftau_in(:,:) +- !REAL(DP), allocatable:: ftau_in(:,:) ++ INTEGER, allocatable :: s_in(:,:,:) ++ REAL(DP), allocatable:: ft_in(:,:) + INTEGER :: nxxs, nr1,nr2,nr3, nr1x,nr2x,nr3x + INTEGER :: ikq, isym, i,j,k, ri,rj,rk, ir + LOGICAL :: ispresent(nsym) +@@ -1189,7 +1189,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + nxxs = nr1x*nr2x*nr3x + ! + ! sr -> s +- ALLOCATE(s_in(3,3,nsym), ftau_in(3,nsym)) ++ ALLOCATE(s_in(3,3,nsym), ft_in(3,nsym)) + IF(read_sym ) THEN + IF(allfrac) THEN + call errore("pw2wan_set_symm", "use_all_frac = .true. + read_sym = .true. not supported", 1) +@@ -1199,17 +1199,17 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + st = transpose( matmul(transpose(bg), transpose(sr(:,:,isym))) ) + s_in(:,:,isym) = nint( matmul(transpose(at), st) ) + v = matmul(transpose(bg), tvec(:,isym)) +- ftau_in(1,isym) = nint(v(1)*nr1) +- ftau_in(2,isym) = nint(v(2)*nr2) +- ftau_in(3,isym) = nint(v(3)*nr3) ++ ft_in(1,isym) = v(1) ++ ft_in(2,isym) = v(2) ++ ft_in(3,isym) = v(3) + END DO +- IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ftau_in(:,1:nsym) /= ftau(:,1:nsym)) ) THEN ++ IF( any(s(:,:,1:nsym) /= s_in(:,:,1:nsym)) .or. any(ft_in(:,1:nsym) /= ft(:,1:nsym)) ) THEN + write(stdout,*) " Input symmetry is different from crystal symmetry" + write(stdout,*) + END IF + ELSE + s_in = s(:,:,1:nsym) +- ftau_in = ftau(:,1:nsym) ++ ft_in = ft(:,1:nsym) + END IF + ! + IF(.not. allocated(rir)) ALLOCATE(rir(nxxs,nsym)) +@@ -1240,7 +1240,7 @@ SUBROUTINE pw2wan_set_symm (nsym, sr, tvec) + ENDDO + ENDDO + ENDDO +- DEALLOCATE(s_in, ftau_in) ++ DEALLOCATE(s_in, ft_in) + END SUBROUTINE pw2wan_set_symm + + !----------------------------------------------------------------------- +@@ -4142,7 +4142,7 @@ SUBROUTINE write_parity + ! 0-th Order + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! 1 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! 1 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4150,21 +4150,21 @@ SUBROUTINE write_parity + ! 1st Order + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4172,63 +4172,63 @@ SUBROUTINE write_parity + ! 2nd Order + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! yz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! yz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! z^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! z^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +@@ -4236,133 +4236,133 @@ SUBROUTINE write_parity + ! 3rd Order + IF ( (abs(g_abc(1,igv) - 3.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! x^2y + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! x^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! x^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! xy^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) + 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! xyz + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! xz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! xz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 3.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^3 ++ (abs(g_abc(3,igv) - 0.d0) <= eps6) ) THEN ! y^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) - 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 2.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! y^2z ++ (abs(g_abc(3,igv) + 1.d0) <= eps6) ) THEN ! y^2z + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) - 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and.& + (abs(g_abc(2,igv) - 1.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! yz^2 ++ (abs(g_abc(3,igv) + 2.d0) <= eps6) ) THEN ! yz^2 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE + ENDIF + IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. & + (abs(g_abc(2,igv) - 0.d0) <= eps6) .and. & +- (abs(g_abc(3,igv)) - 3.d0 <= eps6) ) THEN ! z^3 ++ (abs(g_abc(3,igv) - 3.d0) <= eps6) ) THEN ! z^3 + num_G(mpime+1) = num_G(mpime+1) + 1 + ig_idx(num_G(mpime+1))=igv + CYCLE +diff --git a/PP/src/vasp_read_chgcar_mod.f90 b/PP/src/vasp_read_chgcar_mod.f90 +index c5187e024..536f5344c 100644 +--- a/PP/src/vasp_read_chgcar_mod.f90 ++++ b/PP/src/vasp_read_chgcar_mod.f90 +@@ -64,7 +64,6 @@ MODULE vasp_read_chgcar + INTEGER :: ngxf, ngyf, ngzf, nalloc + INTEGER :: ispin, iat, iz, ixy, nread + REAL(DP), ALLOCATABLE :: rho_r_(:,:), atomom(:) +- REAL(DP), ALLOCATABLE :: rho_r_up(:), rho_r_dn(:) + CHARACTER(LEN=80) :: errmsg + ! + ierr = 0 +@@ -102,15 +101,6 @@ MODULE vasp_read_chgcar + END DO + + CLOSE(iunchg) +- IF(nspin==2) THEN +- ALLOCATE(rho_r_up(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- ALLOCATE(rho_r_dn(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) +- rho_r_up=0.5_DP*(rho_r_(:,1)+rho_r_(:,2)) +- rho_r_dn=0.5_DP*(rho_r_(:,1)-rho_r_(:,2)) +- rho_r_(:,1)=rho_r_up +- rho_r_(:,2)=rho_r_dn +- DEALLOCATE(rho_r_up, rho_r_dn) +- END IF + END IF + ! CALL mp_bcast( atm, ionode_id, intra_image_comm ) + DO ispin = 1, nspin +diff --git a/PW/src/setup.f90 b/PW/src/setup.f90 +index 276588917..92543ddce 100644 +--- a/PW/src/setup.f90 ++++ b/PW/src/setup.f90 +@@ -137,7 +137,7 @@ SUBROUTINE setup() + IF (ecutfock /= 4*ecutwfc) CALL infomsg & + ('setup','Warning: US/PAW use ecutfock=4*ecutwfc, ecutfock ignored') + IF ( lmd .OR. lbfgs ) CALL errore & +- ('setup','forces for hybrid functionals + US/PAW not implemented') ++ ('setup','forces for hybrid functionals + US/PAW not implemented',1) + IF ( noncolin ) CALL errore & + ('setup','Noncolinear hybrid XC for USPP not implemented',1) + END IF +@@ -519,7 +519,11 @@ SUBROUTINE setup() + ! + ! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity) + ! +- IF ( nosym ) nsym = 1 ++ IF ( nosym ) THEN ++ nsym = 1 ++ invsym = .FALSE. ++ fft_fact(:) = 1 ++ END IF + ! + IF ( nsym > 1 .AND. ibrav == 0 ) CALL infomsg('setup', & + 'DEPRECATED: symmetry with ibrav=0, use correct ibrav instead') +diff --git a/PW/src/symm_base.f90 b/PW/src/symm_base.f90 +index 9d6cabf5c..4106be76a 100644 +--- a/PW/src/symm_base.f90 ++++ b/PW/src/symm_base.f90 +@@ -515,11 +515,14 @@ SUBROUTINE sgam_at ( nat, tau, ityp, sym, no_z_inv) + ! + ! ft_ is in crystal axis and is a valid fractional translation + ! only if ft_(i)=0 or ft_(i)=1/n, with n=2,3,4,6 +- ! The check below is less strict: n must be integer + ! + DO i=1,3 + IF ( ABS (ft_(i)) > eps2 ) THEN +- ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ ftaux(i) = ABS (1.0_dp/ft_(i) - NINT(1.0_dp/ft_(i)) ) ++ nfrac = NINT(1.0_dp/ABS(ft_(i))) ++ IF ( ftaux(i) < eps2 .AND. nfrac /= 2 .AND. & ++ nfrac /= 3 .AND. nfrac /= 4 .AND. nfrac /= 6 ) & ++ ftaux(i) = 2*eps2 + ELSE + ftaux(i) = 0.0_dp + END IF +diff --git a/PW/src/v_of_rho.f90 b/PW/src/v_of_rho.f90 +index 7782924f1..295da64fe 100644 +--- a/PW/src/v_of_rho.f90 ++++ b/PW/src/v_of_rho.f90 +@@ -221,7 +221,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur ) + ! spin-polarised case + ! + rhoup = ( rho%of_r(k, 1) + rho%of_r(k, 2) )*0.5d0 +- rhodw = ( rho%of_r(k, 2) - rho%of_r(k, 2) )*0.5d0 ++ rhodw = ( rho%of_r(k, 1) - rho%of_r(k, 2) )*0.5d0 + + rh = rhoup + rhodw + +diff --git a/PP/src/punch_plot.f90 b/PP/src/punch_plot.f90 +index 2800ec3290f252660561c0f04a9178aa1988a149..0cbe56855bee01fc64b9c543b370278445f68262 100644 +--- a/PP/src/punch_plot.f90 ++++ b/PP/src/punch_plot.f90 +@@ -241,8 +239,6 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, & + raux(:) = ( raux(:) + rho%of_r(:,nspin) )/2.0_dp + ELSE IF ( spin_component==2 ) THEN + raux(:) = ( raux(:) - rho%of_r(:,nspin) )/2.0_dp +- ELSE +- CALL errore('punch_plot','spin_component not allowed',3) + ENDIF + END IF + ! +diff --git a/Modules/bfgs_module.f90 b/Modules/bfgs_module.f90 +index b3192bb08541c89d6f31b7036f15588d488ec61d..14a3264c72eb24b9ba3579327cd99ae9b45a771d 100644 +--- a/Modules/bfgs_module.f90 ++++ b/Modules/bfgs_module.f90 +@@ -338,6 +338,7 @@ CONTAINS + CALL reset_bfgs( n ) + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! normalize step but remember its length + nr_step_length = scnorm(step) + step(:) = step(:) / nr_step_length +@@ -388,6 +389,7 @@ CONTAINS + ! ... standard Newton-Raphson step + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + IF ( ( grad(:) .dot. step(:) ) > 0.0_DP ) THEN +@@ -397,6 +399,7 @@ CONTAINS + ! + CALL reset_bfgs( n ) + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + END IF + ! +@@ -550,6 +553,7 @@ CONTAINS + ! ... last gradient and reset gdiis history + ! + step(:) = - ( inv_hess(:,:) .times. grad(:) ) ++ if (lmovecell) FORALL( i=1:3, j=1:3) step( n-9 + j+3*(i-1) ) = step( n-9 + j+3*(i-1) )*iforceh(i,j) + ! + gdiis_iter = 0 + ! diff --git a/patch_old_intel_to_6.4.1 b/patch_old_intel_to_6.4.1 new file mode 100644 index 0000000..ee0cc58 --- /dev/null +++ b/patch_old_intel_to_6.4.1 @@ -0,0 +1,402 @@ +diff --git a/Modules/Makefile b/Modules/Makefile +index 1970bed..438f210 100644 +--- a/Modules/Makefile ++++ b/Modules/Makefile +@@ -160,7 +160,8 @@ ylmr2.o \ + wgauss.o \ + w0gauss.o \ + w1gauss.o \ +-deviatoric.o ++deviatoric.o \ ++read_upf.o + + TLDEPS=libiotk libfox libutil libla libfft + +diff --git a/Modules/make.depend b/Modules/make.depend +index db821b2..95457bd 100644 +--- a/Modules/make.depend ++++ b/Modules/make.depend +@@ -320,10 +320,14 @@ read_pseudo.o : mp_images.o + read_pseudo.o : pseudo_types.o + read_pseudo.o : radial_grids.o + read_pseudo.o : read_uspp.o +-read_pseudo.o : upf.o + read_pseudo.o : upf_to_internal.o + read_pseudo.o : uspp.o + read_pseudo.o : wrappers.o ++read_upf.o : pseudo_types.o ++read_upf.o : radial_grids.o ++read_upf.o : read_upf_schema.o ++read_upf.o : read_upf_v1.o ++read_upf.o : read_upf_v2.o + read_upf_schema.o : kind.o + read_upf_schema.o : parser.o + read_upf_schema.o : pseudo_types.o +diff --git a/Modules/qexsd.f90 b/Modules/qexsd.f90 +index 07f68c8..35a76b5 100644 +--- a/Modules/qexsd.f90 ++++ b/Modules/qexsd.f90 +@@ -707,13 +707,27 @@ CONTAINS + CALL set_labels () + IF ( PRESENT(noncolin)) noncolin_ = noncolin + ! +- IF (PRESENT(U)) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") +- IF (PRESENT(J0)) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) +- IF (PRESENT(alpha)) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") +- IF (PRESENT(beta)) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") +- IF (PRESENT(J)) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) +- IF (PRESENT(starting_ns)) CALL init_starting_ns(starting_ns_ , label) +- IF (PRESENT(Hub_ns)) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ IF (PRESENT(U)) THEN ++ IF (SIZE(U) > 0 ) CALL init_hubbard_commons(U, U_, label, "Hubbard_U") ++ END IF ++ IF (PRESENT(J0)) THEN ++ IF (SIZE(J0) > 0 ) CALL init_hubbard_commons(J0, J0_, label, "Hubbard_J0" ) ++ END IF ++ IF (PRESENT(alpha)) THEN ++ IF (SIZE(alpha)> 0) CALL init_hubbard_commons(alpha, alpha_,label, "Hubbard_alpha") ++ END IF ++ IF (PRESENT(beta)) THEN ++ IF (SIZE(beta)>0) CALL init_hubbard_commons(beta, beta_, label, "Hubbard_beta") ++ END IF ++ IF (PRESENT(J)) THEN ++ IF(SIZE(J,2) > 0) CALL init_hubbard_J (J, J_, label, "Hubbard_J" ) ++ END IF ++ IF (PRESENT(starting_ns)) THEN ++ IF (SIZE(starting_ns,3) > 0 ) CALL init_starting_ns(starting_ns_ , label) ++ END IF ++ IF (PRESENT(Hub_ns) .OR. PRESENT(Hub_ns_nc) ) THEN ++ IF (SIZE(Hub_ns,4)>0 .OR. SIZE(Hub_ns_nc,4) > 0 ) CALL init_Hubbard_ns(Hubbard_ns_ , label) ++ END IF + ! + CALL qes_init (obj, "dftU", lda_plus_u_kind, U_, J0_, alpha_, beta_, J_, starting_ns_, Hubbard_ns_, & + U_projection_type) +@@ -839,9 +853,13 @@ CONTAINS + ! + REAL(DP), ALLOCATABLE :: Hubb_occ_aux(:,:) + INTEGER :: i, is,ind, ldim, m1, m2, llmax, nat, nspin ++ LOGICAL :: dononcol = .FALSE. + ! +- ! +- IF (PRESENT(Hub_ns_nc )) THEN ++ ! ++ IF (PRESENT(Hub_ns_nc)) THEN ++ IF (SIZE(Hub_ns_nc,4) > 0) dononcol = .TRUE. ++ END IF ++ IF ( dononcol ) THEN + llmax = SIZE ( Hub_ns_nc, 1) + nat = size(Hub_ns_nc,4) + ALLOCATE (objs(nat)) +@@ -862,7 +880,7 @@ CONTAINS + IF (TRIM(labs(ityp(i))) == 'no Hubbard') objs(i)%lwrite = .FALSE. + END DO + RETURN +- ELSE IF (PRESENT (Hub_ns)) THEN ++ ELSE + llmax = SIZE ( Hub_ns,1) + nat = size(Hub_ns,4) + nspin = size(Hub_ns,3) +diff --git a/Modules/qexsd_input.f90 b/Modules/qexsd_input.f90 +index 8555c61..c4e0d8c 100644 +--- a/Modules/qexsd_input.f90 ++++ b/Modules/qexsd_input.f90 +@@ -164,7 +164,7 @@ MODULE qexsd_input + ! + ! + !-------------------------------------------------------------------------------------------------------------------- +- SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho,nr,nrs,nrb) ++ SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho, nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3) + !-------------------------------------------------------------------------------------------------------------------- + ! + IMPLICIT NONE +@@ -173,25 +173,35 @@ MODULE qexsd_input + CHARACTER(LEN=*),INTENT(IN) :: k_points + REAL(DP),INTENT(IN) :: ecutwfc + REAL(DP),OPTIONAL,INTENT(IN) :: ecutrho +- INTEGER,OPTIONAL,INTENT(IN) :: nr(:), nrs(:), nrb(:) ++ INTEGER,OPTIONAL,INTENT(IN) :: nr1, nr2, nr3, nrs1, nrs2, nrs3, nrb1, nrb2, nrb3 + ! + TYPE(basisSetItem_type),POINTER :: grid_obj => NULL(), smooth_grid_obj => NULL(), box_obj => NULL() + CHARACTER(LEN=*),PARAMETER :: TAGNAME="basis",FFT_GRID="fft_grid",FFT_SMOOTH="fft_smooth", FFT_BOX="fft_box" + LOGICAL :: gamma_only=.FALSE. ++ INTEGER :: nr1_, nr2_, nr3_ + ! +- IF ( PRESENT(nr)) THEN ++ IF ( PRESENT(nr1) .AND. PRESENT(nr2) .AND. PRESENT(nr3)) THEN + ALLOCATE(grid_obj) +- CALL qes_init (grid_obj,FFT_GRID,nr(1),nr(2),nr(3),"grid set in input") ++ nr1_ = nr1 ++ nr2_ = nr2 ++ nr3_ = nr3 ++ CALL qes_init (grid_obj,FFT_GRID,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrs)) THEN ++ IF( PRESENT(nrs1) .AND. PRESENT(nrs2) .AND. PRESENT(nrs3)) THEN + ALLOCATE(smooth_grid_obj) +- CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nrs(1),nrs(2),nrs(3),"grid set in input") ++ nr1_ = nrs1 ++ nr2_ = nrs2 ++ nr3_ = nrs3 ++ CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! +- IF( PRESENT(nrb)) THEN ++ IF( PRESENT(nrb1) .AND. PRESENT(nrb2) .AND. PRESENT(nrb3)) THEN + ALLOCATE(box_obj) +- CALL qes_init (box_obj,FFT_BOX,nrb(1),nrb(2),nrb(3),"grid set in input") ++ nr1_ = nrb1 ++ nr2_ = nrb2 ++ nr3_= nrb3 ++ CALL qes_init (box_obj,FFT_BOX,nr1_,nr2_,nr3_,"grid set in input") + END IF + ! + IF (TRIM(k_points) .EQ. "gamma" ) gamma_only=.TRUE. +diff --git a/Modules/read_pseudo.f90 b/Modules/read_pseudo.f90 +index 5009a3d..2aa321f 100644 +--- a/Modules/read_pseudo.f90 ++++ b/Modules/read_pseudo.f90 +@@ -47,15 +47,26 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp ) + USE pseudo_types, ONLY: pseudo_upf, nullify_pseudo_upf, deallocate_pseudo_upf + USE funct, ONLY: enforce_input_dft, set_dft_from_name, & + get_iexch, get_icorr, get_igcx, get_igcc, get_inlc +- use radial_grids, ONLY: deallocate_radial_grid, nullify_radial_grid ++ use radial_grids, ONLY: radial_grid_type, deallocate_radial_grid, nullify_radial_grid + USE wrappers, ONLY: md5_from_file, f_remove +- USE upf_module, ONLY: read_upf ++ !USE upf_module, ONLY: read_upf + USE emend_upf_module, ONLY: make_emended_upf_copy + USE upf_to_internal, ONLY: add_upf_grid, set_upf_q + USE read_uspp_module, ONLY: readvan, readrrkj + USE m_gth, ONLY: readgth + ! + IMPLICIT NONE ++ INTERFACE ++ SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ++ IMPORT pseudo_upf, radial_grid_type ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ INTEGER,INTENT(INOUT) :: ierr ++ END SUBROUTINE read_upf ++ END INTERFACE + ! + CHARACTER(len=*), INTENT(INOUT) :: input_dft + LOGICAL, OPTIONAL, INTENT(IN) :: printout +diff --git a/Modules/read_upf.f90 b/Modules/read_upf.f90 +new file mode 100644 +index 0000000..75e9086 +--- /dev/null ++++ b/Modules/read_upf.f90 +@@ -0,0 +1,91 @@ ++SUBROUTINE read_upf(upf, grid, ierr, unit, filename) ! ++ !---------------------------------------------+ ++ !! Reads pseudopotential in UPF format (either v.1 or v.2 or upf_schema). ++ !! Derived-type variable *upf* and optionally *grid* store in output the ++ !! data read from file. ++ !! If unit number is provided with the *unit* argument, only UPF v1 format ++ !! is checked; the PP file must be opened and closed outside the routine. ++ !! Otherwise the *filename* argument must be given, file is opened and closed ++ !! inside the routine, all formats will be checked. ++ !! @Note last revision: 01-01-2019 PG - upf fix moved out from here ++ !! @Note last revision: 11-05-2018 PG - removed xml_only ++ ! ++ USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf ++ USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid ++ USE read_upf_v1_module,ONLY: read_upf_v1 ++ USE read_upf_v2_module,ONLY: read_upf_v2 ++ USE read_upf_schema_module ,ONLY: read_upf_schema ++ USE FoX_DOM, ONLY: Node, domException, parseFile, getFirstChild, & ++ getExceptionCode, getTagName ++ IMPLICIT NONE ++ INTEGER,INTENT(IN), OPTIONAL :: unit ++ !! i/o unit: ++ CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ++ !! i/o filename ++ TYPE(pseudo_upf),INTENT(INOUT) :: upf ++ !! the derived type storing the pseudo data ++ TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid ++ !! derived type where is possible to store data on the radial mesh ++ INTEGER,INTENT(INOUT) :: ierr ++ !! On input: ++ !! ierr =0: return if not a valid xml schema or UPF v.2 file ++ !! ierr/=0: continue if not a valid xml schema or UPF v.2 file ++ !! On output: ++ !! ierr=0: xml schema, ierr=-1: UPF v.1, ierr=-2: UPF v.2 ++ !! ierr>0: error reading PP file ++ !! ierr=-81: error reading PP file, possibly UPF fix needed ++ ! ++ TYPE(Node),POINTER :: u,doc ++ INTEGER :: u_temp,& ! i/o unit in case of upf v1 ++ iun, ferr ++ TYPE(DOMException) :: ex ++ INTEGER, EXTERNAL :: find_free_unit ++ ++ ferr = ierr ++ ierr = 0 ++ IF ( present ( unit ) ) THEN ++ REWIND (unit) ++ CALL deallocate_pseudo_upf(upf) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1 (unit, upf, grid, ierr ) ++ IF (ierr == 0 ) ierr = -1 ++ ! ++ ELSE IF (PRESENT(filename) ) THEN ++ doc => parseFile(TRIM(filename), EX = ex ) ++ ierr = getExceptionCode( ex ) ++ IF ( ferr == 0 .AND. ierr == 81 ) THEN ++ ierr = -81 ++ RETURN ++ END IF ++ IF ( ierr == 0 ) THEN ++ u => getFirstChild(doc) ++ SELECT CASE (TRIM(getTagname(u))) ++ CASE ('UPF') ++ CALL read_upf_v2( u, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -2 ++ CASE ('qe_pp:pseudo') ++ CALL read_upf_schema( u, upf, grid, ierr) ++ CASE default ++ ierr = 1 ++ CALL errore('read_upf', 'xml format '//TRIM(getTagName(u))//' not implemented', ierr) ++ END SELECT ++ IF ( ierr > 0 ) CALL errore( 'read_upf', 'File is Incomplete or wrong: '//TRIM(filename), ierr) ++ ! ++ ELSE IF ( ierr > 0 ) THEN ++ ! ++ u_temp = find_free_unit() ++ OPEN (UNIT = u_temp, FILE = TRIM(filename), STATUS = 'old', FORM = 'formatted', IOSTAT = ierr) ++ CALL errore ("upf_module:read_upf", "error while opening file " // TRIM(filename), ierr) ++ CALL deallocate_pseudo_upf( upf ) ++ CALL deallocate_radial_grid( grid ) ++ CALL read_upf_v1( u_temp, upf, grid, ierr ) ++ IF ( ierr == 0 ) ierr = -1 ++ CLOSE ( u_temp) ++ ! ++ END IF ++ ELSE ++ CALL errore('read_upf', 'Nothing to read !!! Provide either filename or unit optional arguments',1) ++ END IF ++ ! ++ END SUBROUTINE read_upf ++ +diff --git a/PW/src/input.f90 b/PW/src/input.f90 +index 8d9822d..e5fc42c 100644 +--- a/PW/src/input.f90 ++++ b/PW/src/input.f90 +@@ -1689,7 +1689,7 @@ SUBROUTINE iosys() + ! + ! ... End of reading input parameters + ! +-#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1300) ++#if ! defined (__INTEL_COMPILER) || (__INTEL_COMPILER >= 1100) + CALL pw_init_qexsd_input(qexsd_input_obj, obj_tagname="input") + #endif + CALL deallocate_input_parameters () +diff --git a/PW/src/pw_init_qexsd_input.f90 b/PW/src/pw_init_qexsd_input.f90 +index fc3a435..7c91a56 100644 +--- a/PW/src/pw_init_qexsd_input.f90 ++++ b/PW/src/pw_init_qexsd_input.f90 +@@ -118,7 +118,7 @@ + hubbard_J0_(:), hubbard_beta_(:),starting_ns_(:,:,:) + CHARACTER(LEN=3),ALLOCATABLE :: species_(:) + INTEGER, POINTER :: nr_1,nr_2, nr_3, nrs_1, nrs_2, nrs_3, nrb_1, nrb_2, nrb_3 +- INTEGER,ALLOCATABLE :: nr_(:), nrs_(:), nrb_(:) ++ INTEGER, TARGET :: nr_1_,nr_2_, nr_3_, nrs_1_, nrs_2_, nrs_3_, nrb_1_, nrb_2_, nrb_3_ + ! + ! + NULLIFY (gate_ptr, block_ptr, relaxz_ptr, block_1_ptr, block_2_ptr, block_height_ptr, zgate_ptr, dftU_, vdW_, hybrid_) +@@ -280,25 +280,35 @@ + IF ( ANY(ip_hubbard_u(1:ntyp) /=0.0_DP)) THEN + ALLOCATE(hubbard_U_(ntyp)) + hubbard_U_(1:ntyp) = ip_hubbard_u(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_U_(0)) + END IF + IF (ANY (ip_hubbard_J0 /=0.0_DP)) THEN + ALLOCATE(hubbard_J0_(ntyp)) + hubbard_J0_ (1:ntyp) = ip_hubbard_J0(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_J0_(0)) + END IF + IF (ANY (ip_hubbard_alpha /=0.0_DP)) THEN + ALLOCATE(hubbard_alpha_(ntyp)) + hubbard_alpha_ (1:ntyp) = ip_hubbard_alpha(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_alpha_(0)) + END IF + IF (ANY (ip_hubbard_beta /=0.0_DP)) THEN + ALLOCATE(hubbard_beta_(ntyp)) + hubbard_beta_ (1:ntyp) = ip_hubbard_beta(1:ntyp) ++ ELSE ++ ALLOCATE(hubbard_beta_(0)) + END IF + IF (ANY (ip_hubbard_J(:,1:ntyp) /=0.0_DP )) THEN + ALLOCATE(hubbard_J_(3,ntyp)) + hubbard_J_(1:3,1:ntyp) = ip_hubbard_J(1:3,1:ntyp) +- END IF +- IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN +- IF (lsda) THEN ++ ELSE ++ ALLOCATE(hubbard_J_(3,0)) ++ END IF ++ IF (ANY(starting_ns_eigenvalue /= -1.0_DP)) THEN ++ IF (lsda) THEN + spin_ns = 2 + ELSE + spin_ns = 1 +@@ -306,8 +316,10 @@ + ALLOCATE (starting_ns_(2*hublmax+1, spin_ns, ntyp)) + starting_ns_ (1:2*hublmax+1, 1:spin_ns, 1:ntyp) = & + starting_ns_eigenvalue(1:2*hublmax+1, 1:spin_ns, 1:ntyp) +- END IF +- CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & ++ ELSE ++ ALLOCATE(starting_ns_(1,1,0)) ++ END IF ++ CALL qexsd_init_dftU(dftU_, NSP = ntyp, PSD = upf(1:ntyp)%psd, SPECIES = atm(1:ntyp), ITYP = ip_ityp(1:ntyp), & + IS_HUBBARD = is_hubbard(1:ntyp), LDA_PLUS_U_KIND = ip_lda_plus_u_kind, & + U_PROJECTION_TYPE=u_projection_type, U=hubbard_U_, J0=hubbard_J0_, NONCOLIN=ip_noncolin, & + ALPHA = hubbard_alpha_, BETA = hubbard_beta_, J = hubbard_J_, STARTING_NS = starting_ns_ ) +@@ -364,19 +376,32 @@ + ! BASIS ELEMENT + !--------------------------------------------------------------------------------------------------------------------------- + IF (ANY([ip_nr1,ip_nr2,ip_nr3] /=0)) THEN +- ALLOCATE (nr_(3)) +- nr_ = [ip_nr1,ip_nr2,ip_nr3] ++ nr_1_ = ip_nr1 ++ nr_1 => nr_1_ ++ nr_2_ = ip_nr2 ++ nr_2 => nr_2_ ++ nr_3_ = ip_nr3 ++ nr_3 => nr_3_ + END IF + IF (ANY([ip_nr1s,ip_nr2s,ip_nr3s] /=0)) THEN +- ALLOCATE (nrs_(3)) +- nrs_ = [ip_nr1s,ip_nr2s,ip_nr3s] ++ nrs_1_ = ip_nr1s ++ nrs_1 => nrs_1_ ++ nrs_2_ = ip_nr2s ++ nrs_2 => nrs_2_ ++ nrs_3_ = ip_nr3 ++ nrs_3 => nrs_3_ + END IF + IF (ANY([ip_nr1b,ip_nr2b,ip_nr3b] /=0)) THEN +- ALLOCATE(nrb_(3)) +- nrb_ = [ip_nr1b,ip_nr2b,ip_nr3b] ++ nrb_1_ = ip_nr1b ++ nrb_1 => nrb_1_ ++ nrb_2_ = ip_nr2b ++ nrb_2 => nrb_2_ ++ nrb_3_ = ip_nr3b ++ nrb_3 => nrb_3_ + END IF + +- CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_ , nrs_, nrb_ ) ++CALL qexsd_init_basis(obj%basis, ip_k_points, ecutwfc/e2, ip_ecutrho/e2, nr_1, nr_2, nr_3, nrs_1, nrs_2, nrs_3, & ++ nrb_1, nrb_2, nrb_3 ) + !----------------------------------------------------------------------------------------------------------------------------- + ! ELECTRON CONTROL + !------------------------------------------------------------------------------------------------------------------------------ diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 43000e5..87c0741 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -3,6 +3,11 @@ # works on other fedora and epel releases, which are supported by this software. # No quick Rawhide-only fixes will be allowed. +%if 0%{?el6} +unsupported https://gitlab.com/QEF/q-e/issues/113 +%quit +%endif + # missing on el6 %{?!_fmoddir: %global _fmoddir %{_libdir}/gfortran/modules} @@ -18,10 +23,12 @@ ExclusiveArch: %{openblas_arches} %global wnoflags -Wno-unused-variable -Wno-conversion -Wno-unused-dummy-argument -Wno-character-truncation -Wno-missing-include-dirs -Wno-unused-function -Wno-maybe-unitialized Name: quantum-espresso -Version: 5.4.0 -Release: 20%{?dist} +Version: 6.4.1 +Release: 1%{?dist} Summary: A suite for electronic-structure calculations and materials modeling +Provides: bundled(FoXlibf) + License: GPLv2+ # BSD: PP/src/bgw2pw.f90 # BSD: PP/src/pw2bgw.f90 @@ -32,16 +39,10 @@ License: GPLv2+ # zlib/libpng: clib/md5.c # zlib/libpng: clib/md5.h URL: http://www.quantum-espresso.org/ -Source0: http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz -Source1: http://www.qe-forge.org/gf/download/frsrelease/211/962/PHonon-5.4.0.tar.gz -Source2: http://www.qe-forge.org/gf/download/frsrelease/211/958/xspectra-5.4.0.tar.gz -Source3: http://www.qe-forge.org/gf/download/frsrelease/211/961/PWgui-5.4.0.tar.gz -Source4: http://www.qe-forge.org/gf/download/frsrelease/211/957/GWW-5.4.0.tar.gz -Source5: http://www.qe-forge.org/gf/download/frsrelease/211/956/tddfpt-5.4.0.tar.gz -Source6: http://www.qe-forge.org/gf/download/frsrelease/211/960/pwcond-5.4.0.tar.gz -Source7: http://www.qe-forge.org/gf/download/frsrelease/211/954/atomic-5.4.0.tar.gz -Source8: http://www.qe-forge.org/gf/download/frsrelease/211/959/neb-5.4.0.tar.gz -Source9: http://www.qe-forge.org/gf/download/frsrelease/211/963/test-suite-5.4.0.tar… +Source0: https://github.com/QEF/q-e/archive/qe-%{version}.tar.gz + +Patch0: backports-6.4.1.diff +Patch1: patch_old_intel_to_6.4.1 # pseudopotentials not included in the source and needed by PW/tests Source21: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ag.pbe-dn-rrkj… @@ -84,6 +85,8 @@ Source57: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-n Source58: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-rrkj.UPF Source59: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pz-vbc.UPF Source60: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pz-sp-van_a… +Source61: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mg.pz-n-vbc.UPF +Source62: http://www.quantum-espresso.org/wp-content/uploads/upf_files/B.pz-vbc.UPF # handle license on el{6,7}: global must be defined after the License field above %{!?_licensedir: %global license %doc} @@ -137,7 +140,10 @@ Requires: openmpi BuildRequires: scalapack-openmpi BuildRequires: blacs-openmpi %endif - +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-openmpi +Requires: blacs-openmpi +%endif %description openmpi %{desc_base} @@ -176,6 +182,10 @@ Requires: mpich BuildRequires: scalapack-mpich BuildRequires: blacs-mpich %endif +%if 0%{?el7} || 0%{?el6} +Requires: scalapack-mpich +Requires: blacs-mpich +%endif %description mpich %{desc_base} @@ -206,21 +216,19 @@ This package contains static libraries for mpich. %prep -%setup -q -n espresso-%{version} -%setup -q -n espresso-%{version} -a1 -a2 -a3 -a4 -a4 -a5 -a6 -a7 -a8 -a9 -# remove bundled libraries -rm -rf archive/lapack-*.tar.gz -rm -rf archive/blas-*.tar.gz -rm -rf archive/ELPA-*.tar.gz - -# fix fatal error: fft_defs.h: No such file or directory -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -I../../include|' install/make.sys.in +%setup -q -n q-e-qe-%{version} +%patch0 -p1 +%patch1 -p1 -# build exx -sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.sys.in +# remove bundled libraries +rm -rf archive/lapack*gz +rm -rf archive/blas*gz +rm -rf archive/ELPA*gz # use specified compiler flags -sed -i 's|@fflags@|@cflags@|' install/make.sys.in +sed -i 's|@fflags@|@cflags@|' install/make.inc.in +# build exx +sed -i 's|MANUAL_DFLAGS =|MANUAL_DFLAGS = -DEXX|' install/make.inc.in # Horror! Tests use $HOME/tmp or /tmp by default! sed -i 's#TMP_DIR=.*#TMP_DIR=./tmp#' environment_variables @@ -241,6 +249,18 @@ sed -i '/D__XLF/d' install/configure sed -i 's/try_dflags -D__LINUX_ESSL/try_dflags/' install/configure sed -i 's/have_essl=1/have_essl=0/' install/configure +# force system FoX fortran modulues +# rm -rf archive/fox*gz +# sed -i 's#$(MOD_FLAG)$(TOPDIR)/FoX/finclude#-I/usr/include/FoX#' install/make.inc.in +# qe distributes a custom version of FoX, since f31 FoX fails with +# fox_init_module.f90:22:31: +# BUILDSTDERR: 22 | CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = errcodes(3)) +# BUILDSTDERR: | 1 +# BUILDSTDERR: Error: Keyword argument 'err_code' at (1) is not in the procedure + +# FoX needs -fPIC on f31 +sed -i 's|FOX_FLAGS =|FOX_FLAGS = -fPIC|' install/make.inc.in + %build # Have to do off-root builds to be able to build many versions at once @@ -257,8 +277,10 @@ if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then e if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then export LIBMPI='-lmpi -lmpi_usempif08 -lmpi_mpifh'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich2" ]; then export LIBMPI='-lmpich'; fi&& \ if [ "$MPI_SUFFIX" == "_mpich" ]; then export LIBMPI='-lmpich'; fi&& \ -CC=gcc CXX=c++ FC=gfortran \ - MPIF90=$MPIF90 \ + CC=gcc \ + CXX=c++ \ + FC='gfortran' \ + MPIF90='$MPIF90 %{optflags}' \ FCFLAGS='%{optflags}' \ CFLAGS='%{optflags} %{wnoflags}' \ FFLAGS='%{optflags}' \ @@ -329,7 +351,13 @@ EXE_SUFFIX="" MPI_SUFFIX="_serial" MPI_BIN=%{_bindir} MPI_LIB=%{_libdir} MPI_FOR %check # clean removes all extra pseudo - must copy them now -cp -p %{expand: %{lua: for i=21,60 do print("%{SOURCE"..i.."} ") end}} pseudo/ +cp -p %{expand: %{lua: for i=21,62 do print("%{SOURCE"..i.."} ") end}} pseudo/ + +%if 0%{?el6} +export TIMEOUT_OPTS='1800' +%else +export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800' +%endif # To avoid replicated code define a macro %global docheck() \ @@ -337,7 +365,7 @@ cp -rp test-suite.orig test-suite&& \ pushd test-suite&& \ sed -i "s</bin/cp.x</bin$MPI_SUFFIX/cp.x<" ./run-cp.sh&& \ sed -i "s</bin/pw.x</bin$MPI_SUFFIX/pw.x<" ./run-pw.sh&& \ -%{__make} 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ +timeout ${TIMEOUT_OPTS} %{__make} run-tests-parallel 2>&1 | tee ../tests$MPI_SUFFIX.log&& \ popd&& \ rm -rf test-suite @@ -372,29 +400,29 @@ mv test-suite.orig test-suite %files -%license README License +%license License %{_bindir}/*.x %{_bindir}/iotk %files devel -%license README License +%license License %{_fmoddir}/iotk*.mod %files static -%license README License +%license License %{_libdir}/libiotk.a %files openmpi -%license README License +%license License %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/*.x_openmpi %{_libdir}/openmpi%{?_opt_cc_suffix}/bin/iotk_openmpi %files openmpi-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/openmpi%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -404,18 +432,18 @@ mv test-suite.orig test-suite %files openmpi-static -%license README License +%license License %{_libdir}/openmpi%{?_cc_name_suffix}/lib/libiotk.a %files mpich -%license README License +%license License %{_libdir}/mpich%{?_opt_cc_suffix}/bin/*.x_mpich %{_libdir}/mpich%{?_opt_cc_suffix}/bin/iotk_mpich %files mpich-devel -%license README License +%license License # https://bugzilla.redhat.com/show_bug.cgi?id=1154982 %if 0%{?el6} || 0%{?el7} %{_fmoddir}/mpich%{?_cc_name_suffix}-%{_arch}/iotk*.mod @@ -425,11 +453,15 @@ mv test-suite.orig test-suite %files mpich-static -%license README License +%license License %{_libdir}/mpich%{?_cc_name_suffix}/lib/libiotk.a %changelog +* Fri May 17 2019 Marcin Dulak <Marcin.Dulak(a)gmail.com> - 6.4.1-1 +- new upstream release +- kill hanging tests after timeout + * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 - Rebuild for openmpi 3.1.3 diff --git a/sources b/sources index fdcd671..382acab 100644 --- a/sources +++ b/sources @@ -1,10 +1,4 @@ -24dc0d8bf5cf4eb4dc38e1c18a80b3ee atomic-5.4.0.tar.gz -8bb78181b39bd084ae5cb7a512c1cfe7 espresso-5.4.0.tar.gz -b19d777109867578706a6a33feb2fdb8 GWW-5.4.0.tar.gz -254f929259fb06036b78c493cf18e5d6 neb-5.4.0.tar.gz -f641fe9dcf0ec8f1e47d74e3c7c39705 PHonon-5.4.0.tar.gz -31c1cd8cd76752833a9205d456093d0a pwcond-5.4.0.tar.gz -159dfdb6b0279f676ed5075c343992df PWgui-5.4.0.tar.gz -2101533a627644ef467b60d400977eab tddfpt-5.4.0.tar.gz -850ce90cf6b4c5f78bb57c02c88a734d test-suite-5.4.0.tar.gz -95080929c87389cd15cf765048cfc9d2 xspectra-5.4.0.tar.gz +SHA512 (B.pz-vbc.UPF) = 2054ec0dae60fa3adf0a56b726ff25754c464f8dbe62f6cba66d09c7ae28ba6336f4f97a9cd2dc5ed8153d379bbdbc6d5accb354fcd21cc6d2901f489c64b24a +SHA512 (Mg.pz-n-vbc.UPF) = fe5d75150fa2074bb4d2168000b72c43536d8d031a58e1e3ab5f5c943fbfddde665b11305655b05d2f38b3e13d17745d04ccf50dc688e6a25bdf2a9ad3cc5a45 +SHA512 (backports-6.4.1.diff) = 6c283384b6cc767ac9208fe703c01bbaa1de9948fe389b49dabba9d1ceb756ff51827520fc3e2ffd3000991be0d9ef9269f49ace2bc518bb7a61e9412327f563 +SHA512 (patch_old_intel_to_6.4.1) = 0f153c19ab157576010e8312329339e6e3ccc59602ac7dbdfe0830a3cfcf40988652e3086a5b90cc5d9e23f6f1c0365cfebeee4dfafdea3ec456309f5ee45216

1 0

Architecture specific change in rpms/quantum-espresso.git
by githook-noreply＠fedoraproject.org 19 May '19

19 May '19

The package rpms/quantum-espresso.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/quantum-espresso.git/commit/?id=191…. Change: +ExclusiveArch: x86_64 %{ix86} Thanks. Full change: ============ commit 191c8889218523f7e4836b7ccc8a92d84f29d337 Author: Marcin Dulak <marcin.dulak(a)gmail.com> Date: Sun May 19 21:57:40 2019 +0000 disable failed architectures diff --git a/quantum-espresso.spec b/quantum-espresso.spec index 87c0741..abc3f40 100644 --- a/quantum-espresso.spec +++ b/quantum-espresso.spec @@ -16,7 +16,8 @@ unsupported https://gitlab.com/QEF/q-e/issues/113 ExclusiveArch: x86_64 %{ix86} %else %{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -ExclusiveArch: %{openblas_arches} +# qe-6.4.1 fails to find openblas, fftw on other %%{openblas_arches} than those below +ExclusiveArch: x86_64 %{ix86} %endif # disable compilation warnings @@ -461,6 +462,7 @@ mv test-suite.orig test-suite * Fri May 17 2019 Marcin Dulak <Marcin.Dulak(a)gmail.com> - 6.4.1-1 - new upstream release - kill hanging tests after timeout +- disable failed architectures: configure fails to find openblas, fftw on other %%{openblas_arches} than x86_64 %%{ix86} * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.4.0-20 - Rebuild for openmpi 3.1.3

1 0

Architecture specific change in rpms/digikam.git
by githook-noreply＠fedoraproject.org 19 May '19

19 May '19

The package rpms/digikam.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/digikam.git/commit/?id=9fefa398eb94…. Change: +ExcludeArch: s390x Thanks. Full change: ============ commit 9fefa398eb94b62d3057143fbfc13415829df071 Author: Rex Dieter <rdieter(a)gmail.com> Date: Sun May 12 00:00:23 2019 -0500 typo diff --git a/digikam.spec b/digikam.spec index d66fb7b..976a249 100644 --- a/digikam.spec +++ b/digikam.spec @@ -18,7 +18,7 @@ Source0: http://download.kde.org/%{?beta:un}stable/digikam/%{version}/digikam-%{ %endif # rawhide s390x is borked recently -ExcludeArch s390x +ExcludeArch: s390x # digiKam not listed as a media handler for pictures in Nautilus (#516447) # TODO: upstream me commit c2c698dbc8b20a88e48d4e5a48a2ce10aa08c550 Author: Rex Dieter <rdieter(a)gmail.com> Date: Sat May 11 23:37:53 2019 -0500 fix ppc64le diff --git a/digikam.spec b/digikam.spec index cd6ed87..d66fb7b 100644 --- a/digikam.spec +++ b/digikam.spec @@ -13,11 +13,13 @@ Source0: http://download.kde.org/%{?beta:un}stable/digikam/%{version}/digikam-%{ # workaround ppc64le FTBFS # https://bugs.kde.org/show_bug.cgi?id=404853 -ExcludeArch ppc64le s390x %ifarch ppc64le -%global facesengine ENABLE_FACESENGINE_DNN:BOOL=OFF +%global facesengine -DENABLE_FACESENGINE_DNN:BOOL=OFF %endif +# rawhide s390x is borked recently +ExcludeArch s390x + # digiKam not listed as a media handler for pictures in Nautilus (#516447) # TODO: upstream me Source10: digikam-import.desktop commit ab1217b2d58f90e755a9ff6b6350e0108f022c12 Author: Rex Dieter <rdieter(a)gmail.com> Date: Sat May 11 22:20:26 2019 -0500 exclude FTBFS archs s390x in particular, seems to be systemic, not specific to digikam diff --git a/digikam.spec b/digikam.spec index fb2a538..cd6ed87 100644 --- a/digikam.spec +++ b/digikam.spec @@ -13,6 +13,7 @@ Source0: http://download.kde.org/%{?beta:un}stable/digikam/%{version}/digikam-%{ # workaround ppc64le FTBFS # https://bugs.kde.org/show_bug.cgi?id=404853 +ExcludeArch ppc64le s390x %ifarch ppc64le %global facesengine ENABLE_FACESENGINE_DNN:BOOL=OFF %endif

1 0

[Report] Packages Restricting Arches
by root 18 May '19

18 May '19

Package no longer excluding arches (1) ================================== - fedora-gnat-project-common List of packages currently excluding arches (2667) =========================================== - 0ad ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 - 90-Second-Portraits ExclusiveArch: %{arm} %{ix86} x86_64 %{mips} aarch64 ppc64 - GoldenCheetah ExclusiveArch: %{qt5_qtwebengine_arches} - GtkAda ExclusiveArch: %{GPRbuild_arches} - GtkAda3 ExclusiveArch: %{GPRbuild_arches} - PragmARC ExclusiveArch: %{GPRbuild_arches} - R-V8 ExclusiveArch: %{nodejs_arches} - RdRand ExclusiveArch: %{ix86} x86_64 - SLOF ExclusiveArch: ppc64le - YafaRay ExclusiveArch: %{ix86} x86_64 - aboot ExclusiveArch: alpha - acpid ExclusiveArch: ia64 x86_64 %{ix86} %{arm} aarch64 - ahven ExclusiveArch: %{GPRbuild_arches} - alleyoop ExclusiveArch: %{ix86} x86_64 ppc ppc64 ppc64le s390x %{arm} aarch64 - american-fuzzy-lop ExclusiveArch: %{ix86} x86_64 - anet ExclusiveArch: %{GPRbuild_arches} - apmd ExclusiveArch: %{ix86} - appstream-generator ExclusiveArch: x86_64 %{ix86} %{arm} - arduino ExclusiveArch: %{go_arches} - arduino-builder ExclusiveArch: %{go_arches} - arm-trusted-firmware ExclusiveArch: aarch64 - aunit ExclusiveArch: %GPRbuild_arches - avgtime ExclusiveArch: %{ldc_arches} - aws ExclusiveArch: %GPRbuild_arches - banshee ExclusiveArch: %{mono_arches} - banshee-community-extensions ExclusiveArch: %ix86 x86_64 ppc ppc64 ia64 %{arm} sparcv9 alpha s390x - bareftp ExclusiveArch: %{mono_arches} - bcal ExclusiveArch: x86_64 aarch64 ia64 ppc64 ppc64le s390x - bcc ExclusiveArch: x86_64 %{power64} aarch64 s390x - bcm283x-firmware ExclusiveArch: %{arm} aarch64 - berusky2 ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 %{mips} - biosdevname ExclusiveArch: %{ix86} x86_64 - bless ExclusiveArch: %mono_arches - boo ExclusiveArch: %{mono_arches} - bpftrace ExclusiveArch: x86_64 %{power64} aarch64 s390x - buildah ExclusiveArch: x86_64 %{arm} aarch64 ppc64le s390x - bwa ExclusiveArch: x86_64 - caddy ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm} aarch64 ppc64le s390x %{mips}} - cadvisor ExclusiveArch: %{ix86} x86_64 aarch64 ppc64le - calamares ExclusiveArch: %{ix86} x86_64 - carto ExclusiveArch: %{nodejs_arches} noarch - ccdciel ExclusiveArch: %{fpc_arches} - cdcollect ExclusiveArch: %{mono_arches} - chromium ExclusiveArch: x86_64 i686 ExclusiveArch: x86_64 i686 aarch64 - cjdns ExclusiveArch: %{nodejs_arches} - cmospwd ExclusiveArch: %{ix86} x86_64 - cmrt ExclusiveArch: %{ix86} x86_64 ia64 - coffee-script ExclusiveArch: %{nodejs_arches} noarch - colorful ExclusiveArch: %{fpc_arches} - compat-gcc-296 ExclusiveArch: %{ix86} ia64 ppc - consul ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - containerd ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm} aarch64 ppc64le s390x %{mips}} - containers ExclusiveArch: %{ldc_arches} - cpuid ExclusiveArch: %{ix86} x86_64 - cqrlog ExclusiveArch: %{fpc_arches} - crash ExclusiveArch: %{ix86} ia64 x86_64 ppc ppc64 s390 s390x %{arm} aarch64 ppc64le - cri-tools ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - criu ExclusiveArch: x86_64 %{arm} ppc64le aarch64 s390x - cryptlib ExclusiveArch: x86_64 %{ix86} aarch64 ppc64 ppc64le - cryptobone ExclusiveArch: x86_64 %{ix86} ppc64 ppc64le aarch64 - daq ExclusiveArch: x86_64 aarch64 - darktable ExclusiveArch: x86_64 aarch64 ppc64le - dbus-sharp ExclusiveArch: %mono_arches - dbus-sharp-glib ExclusiveArch: %mono_arches - dbxtool ExclusiveArch: i386 x86_64 aarch64 - deepin-clone ExclusiveArch: x86_64 %{ix86} aarch64 - deepin-daemon ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - deepin-dbus-generator ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - deepin-gir-generator ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - derelict ExclusiveArch: %{ldc_arches} - direnv ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - discord-irc ExclusiveArch: %{nodejs_arches} noarch - dlm ExclusiveArch: i686 x86_64 - dmidecode ExclusiveArch: %{ix86} x86_64 ia64 aarch64 - dmtcp ExclusiveArch: %ix86 x86_64 aarch64 - docco ExclusiveArch: %{nodejs_arches} noarch ExclusiveArch: %{ix86} x86_64 %{arm} noarch - docker-anaconda-addon ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 ppc64le s390x %{mips} - docker-distribution ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - dolphin-emu ExclusiveArch: x86_64 armv7l aarch64 - douceur ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - dpdk ExclusiveArch: x86_64 i686 aarch64 ppc64le - dssi-vst ExclusiveArch: %{ix86} x86_64 - dsymbol ExclusiveArch: %{ldc_arches} - dustmite ExclusiveArch: %{ldc_arches} - dyninst ExclusiveArch: %{ix86} x86_64 ppc64le - e3 ExclusiveArch: %{ix86} x86_64 - edac-utils ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 %{power64} - edb ExclusiveArch: %{ix86} x86_64 - edk2 ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 ExclusiveArch: x86_64 aarch64 - efibootmgr ExclusiveArch: %{efi} - efivar ExclusiveArch: %{efi} - elasticdump ExclusiveArch: %{ix86} x86_64 %{arm} noarch ExclusiveArch: %{nodejs_arches} noarch - elk ExclusiveArch: x86_64 %{ix86} ExclusiveArch: x86_64 %{ix86} aarch64 %{arm} %{power64} - embree ExclusiveArch: x86_64 - embree2 ExclusiveArch: x86_64 - envytools ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 - exciting ExclusiveArch: x86_64 %{ix86} ExclusiveArch: x86_64 %{ix86} aarch64 %{power64} ExclusiveArch: x86_64 %{ix86} aarch64 %{arm} %{power64} - exercism ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - expresso ExclusiveArch: %{nodejs_arches} noarch ExclusiveArch: %{ix86} x86_64 %{arm} noarch - extlinux-bootloader ExclusiveArch: %{arm} aarch64 - fcitx-libpinyin ExclusiveArch: %{qt5_qtwebengine_arches} - fedora-dockerfiles ExclusiveArch: %{go_arches} - fence-virt ExclusiveArch: i686 x86_64 - fes ExclusiveArch: %{ix86} x86_64 - flannel ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 ppc64le s390x - florist ExclusiveArch: %{GPRbuild_arches} - fluxcapacitor ExclusiveArch: %{ix86} x86_64 %{arm} - fpc ExclusiveArch: %{arm} %{ix86} x86_64 ppc ppc64 - freshmaker ExclusiveArch: %{ix86} x86_64 - frysk ExclusiveArch: %{ix86} x86_64 ppc64 - fst ExclusiveArch: i686 - fwts ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 s390x %{power64} - fwupdate ExclusiveArch: %{efi} - ga ExclusiveArch: %{ix86} x86_64 - gbrainy ExclusiveArch: %mono_arches - gdata-sharp ExclusiveArch: %mono_arches - gdb-exploitable ExclusiveArch: x86_64 i386 ExclusiveArch: x86_64 noarch - gela-asis ExclusiveArch: %GPRbuild_arches - geoipupdate ExclusiveArch: %{go_arches} - ghdl ExclusiveArch: %{GNAT_arches} - gio-sharp ExclusiveArch: %mono_arches - gir-to-d ExclusiveArch: %{ldc_arches} - git-octopus ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - giver ExclusiveArch: %{mono_arches} - gkeyfile-sharp ExclusiveArch: %mono_arches - gl3n ExclusiveArch: %{ldc_arches} - glibc32 ExclusiveArch: x86_64 ppc64 s390x - glibd ExclusiveArch: %{ldc_arches} - glusterd2 ExclusiveArch: %{go_arches} - gmqcc ExclusiveArch: %{ix86} x86_64 %{arm} aarch64 - gnatcoll ExclusiveArch: %{GPRbuild_arches} - gnatcoll-bindings ExclusiveArch: %{GPRbuild_arches} - gnome-boxes ExclusiveArch: x86_64 - gnome-desktop-sharp ExclusiveArch: %mono_arches - gnome-do ExclusiveArch: %mono_arches - gnome-guitar ExclusiveArch: %{mono_arches} - gnome-keyring-sharp ExclusiveArch: %mono_arches - gnome-rdp ExclusiveArch: %{mono_arches} - gnome-sharp ExclusiveArch: %mono_arches - gnome-subtitles ExclusiveArch: %mono_arches - gnu-efi ExclusiveArch: %{efi} - go-bindata ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - go-compilers ExclusiveArch: %{go_arches} - go-i18n ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - godep ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - godotenv ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang ExclusiveArch: %{golang_arches} - golang-deepin-dbus-factory ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-BurntSushi-toml-test ExclusiveArch: %{go_arches} - golang-github-PuerkitoBio-goquery ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-PuerkitoBio-purell ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-PuerkitoBio-urlesc ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-RangelReale-osin ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-RangelReale-osincli ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-SeanDolphin-bqschema ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-SermoDigital-jose ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-Shopify-sarama ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-andybalholm-cascadia ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-auth0-go-jwt-middleware ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-bep-gitmap ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-bep-inflect ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-client9-gospell ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-codegangsta-negroni ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-danwakefield-fnmatch ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-dchest-cssmin ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-dchest-siphash ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-dlclark-regexp2 ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-docker-libkv ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-duosecurity-duo_api_golang ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-eknkc-amber ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-flynn-go-shlex ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-fortytw2-leaktest ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-fsouza-go-dockerclient ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-fullsailor-pkcs7 ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-glacjay-goini ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-go-errors-errors ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-go-macaron-inject ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-gobuffalo-envy ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-goraft-raft ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-gorilla-css ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-gosexy-gettext ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-hailocab-go-hostpool ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-hashicorp-go-hclog ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-hashicorp-go-rootcerts ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-howeyc-fsnotify ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-inconshreveable-go-vhost ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-influxdb-influxdb ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-jdkato-prose ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-jdkato-syllables ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-jefferai-jsonx ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-justinas-alice ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-klauspost-cpuid ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-knieriem-markdown ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-kyokomi-emoji ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-lpabon-godbc ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-mgutz-ansi ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-mgutz-logxi ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-michaelklishin-rabbit-hole ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-miekg-mmark ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-milochristiansen-axis2 ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-milochristiansen-lua ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-mitchellh-go-testing-interface ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-mitchellh-goamz ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-montanaflynn-stats ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-muesli-smartcrop ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-mvo5-goconfigparser ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-mvo5-uboot-go ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-neurosnap-sentences ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-noahdesu-go-ceph ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-ojii-gettext.go ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-opencontainers-specs ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-openshift-go-json-rest ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-openshift-go-systemd ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-openshift-openshift-sdn ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-paulrosania-go-charset ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-prometheus-prometheus ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-rackspace-gophercloud ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-rakyll-globalconf ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-rakyll-pb ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-rakyll-statik ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-rasky-go-xdr ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-remeh-sizedwaitgroup ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-samuel-go-zookeeper ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-shiena-ansicolor ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-shogo82148-go-shuffle ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-shurcooL-sanitized_anchor_name ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-skarademir-naturalsort ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-skynetservices-skydns ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-smartystreets-go-aws-auth ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - golang-github-spacejam-loghisto ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-spacemonkeygo-openssl ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm} ppc64le s390x} - golang-github-spaolacci-murmur3 ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-spf13-fsync ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-spf13-nitro ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 %{arm}} - golang-github-sstarcher-go-okta ExclusiveArch: %{?go_arches:%{go_arches}}%{!?go_arches:%{ix86} x86_64 aarch64 %{arm}} - golang-github-stathat-go ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} ExclusiveArch: %{go_arches} ExclusiveArch: %{ix86} x86_64 %{arm} - 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Architecture specific change in rpms/fedora-gnat-project-common.git
by githook-noreply＠fedoraproject.org 18 May '19

18 May '19

The package rpms/fedora-gnat-project-common.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/fedora-gnat-project-common.git/comm…. Change: -ExclusiveArch: noarch %{GNAT_arches} Thanks. Full change: ============ commit dd6f77ededdfd6a51a5d6db8cb2ebf129384cde8 Author: Bjrn Persson <Bjorn(a)Rombobjrn.se> Date: Sat May 18 22:19:06 2019 +0200 Dropped the workaround dependency on libgnat-static. diff --git a/fedora-gnat-project-common.spec b/fedora-gnat-project-common.spec index 3cfa2b6..5b3c1d4 100644 --- a/fedora-gnat-project-common.spec +++ b/fedora-gnat-project-common.spec @@ -1,6 +1,6 @@ Name: fedora-gnat-project-common -Version: 3.12 -Release: 2%{?dist} +Version: 3.13 +Release: 1%{?dist} Summary: Files shared by Ada libraries Summary(sv): Gemensamma filer fr adabibliotek @@ -16,16 +16,10 @@ BuildArch: noarch BuildRequires: sed Requires: setup -# workaround for https://bugzilla.redhat.com/show_bug.cgi?id=613407: -Requires: libgnat-static # macros.gnat requires __global_ldflags: Requires: redhat-rpm-config >= 9.1.0-13 # An RPM that knows about /usr/lib/rpm/macros.d is required: Requires: rpm >= 4.11 -# Distribute this package only for architectures where libgnat-static is -# available: -ExclusiveArch: noarch %{GNAT_arches} -# ("noarch" is included so that the build works.) %description The fedora-gnat-project-common package contains files that are used by the GNAT @@ -64,6 +58,11 @@ cp -p macros.gnat %{buildroot}%{rpmmacrodir}/ %changelog +* Sat May 18 2019 Bjrn Persson <Bjorn(a)Rombobjrn.se> - 3.13-1 +- Since Gnatmake dropped project support it no longer searches for libgnat.a, + so the workaround of fedora-gnat-project-common requiring libgnat-static has + now been dropped. + * Thu Jan 31 2019 Fedora Release Engineering <releng(a)fedoraproject.org> - 3.12-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild

1 0

Architecture specific change in rpms/polyml.git
by githook-noreply＠fedoraproject.org 18 May '19

18 May '19

The package rpms/polyml.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/polyml.git/commit/?id=ea7c57e0bf590…. Change: +%ifarch %{arm} Thanks. Full change: ============ commit ea7c57e0bf590c3bb7f72ea07f458dedbcb1a056 Author: Jerry James <loganjerry(a)gmail.com> Date: Sat May 18 09:45:29 2019 -0600 Add -fixes patch to fix s390x build. diff --git a/polyml-fixes.patch b/polyml-fixes.patch new file mode 100644 index 0000000..21fb61c --- /dev/null +++ b/polyml-fixes.patch @@ -0,0 +1,140 @@ +diff --git a/Tests/Succeed/Test187.ML b/Tests/Succeed/Test187.ML +new file mode 100644 +index 00000000..774f888c +--- /dev/null ++++ b/Tests/Succeed/Test187.ML +@@ -0,0 +1,4 @@ ++(* This could segfault if GMP was enabled due to a bug in neg_longc. *) ++ ++val x = ~ (LargeInt.fromInt(valOf FixedInt.maxInt)) - 1; ++PolyML.IntInf.gcd(x, 0); +diff --git a/configure.ac b/configure.ac +index e7e080cf..ee916314 100644 +--- a/configure.ac ++++ b/configure.ac +@@ -581,7 +581,7 @@ AM_CONDITIONAL([MACOSLDOPTS], [test "$poly_need_macosopt" = yes ]) + + # If we're building only the static version of libpolyml + # then polyc and polyml.pc have to include the dependent libraries. +-dependentlibs = "" ++dependentlibs="" + if test "${enable_shared}" != yes; then + dependentlibs=${LIBS} + fi +diff --git a/configure b/configure +index cfbc90da..9279c8c8 100755 +--- a/configure ++++ b/configure +@@ -22488,7 +22488,7 @@ fi + + # If we're building only the static version of libpolyml + # then polyc and polyml.pc have to include the dependent libraries. +-dependentlibs = "" ++dependentlibs="" + if test "${enable_shared}" != yes; then + dependentlibs=${LIBS} + fi +diff --git a/libpolyml/arb.cpp b/libpolyml/arb.cpp +index a1878363..e79d35d0 100644 +--- a/libpolyml/arb.cpp ++++ b/libpolyml/arb.cpp +@@ -594,7 +594,7 @@ Handle neg_longc(TaskData *taskData, Handle x) + Handle long_y = alloc_and_save(taskData, WORDS(bytes), F_MUTABLE_BIT|F_BYTE_OBJ); + byte *v = DEREFBYTEHANDLE(long_y); + if (IS_INT(DEREFWORD(x))) +- memcpy(v, (byte*)x_extend, bytes); ++ memcpy(v, &x_extend, bytes); + else memcpy(v, DEREFBYTEHANDLE(x), bytes); + #ifndef USE_GMP + // Make sure the last word is zero. We may have unused bytes there. +diff --git a/libpolyml/basicio.cpp b/libpolyml/basicio.cpp +index 38dc5894..ac1b1a6e 100644 +--- a/libpolyml/basicio.cpp ++++ b/libpolyml/basicio.cpp +@@ -200,7 +200,7 @@ int getStreamFileDescriptorWithoutCheck(PolyWord strm) + // the standard streams which are tagged integers. + if (strm.IsTagged()) + return strm.UnTagged(); +- return *(int*)(strm.AsObjPtr()) -1; ++ return *(intptr_t*)(strm.AsObjPtr()) -1; + } + + // Most of the time we want to raise an exception if the file descriptor +@@ -254,7 +254,7 @@ static Handle close_file(TaskData *taskData, Handle stream) + if (descr > 2) + { + close(descr); +- *(int*)(stream->WordP()) = 0; // Mark as closed ++ *(intptr_t*)(stream->WordP()) = 0; // Mark as closed + } + + return Make_fixed_precision(taskData, 0); +@@ -798,9 +798,6 @@ static Handle IO_dispatch_c(TaskData *taskData, Handle args, Handle strm, Handle + case 6: /* Open file for binary output. */ + return open_file(taskData, args, O_WRONLY | O_CREAT | O_TRUNC, 0666, 0); + case 7: /* Close file */ +- // Legacy: During the bootstrap we will have old format references. +- if (strm->Word().IsTagged()) +- return Make_fixed_precision(taskData, 0); + return close_file(taskData, strm); + case 8: /* Read text into an array. */ + return readArray(taskData, strm, args, true); +diff --git a/libpolyml/interpret.cpp b/libpolyml/interpret.cpp +index a14fd961..fee91117 100644 +--- a/libpolyml/interpret.cpp ++++ b/libpolyml/interpret.cpp +@@ -1329,7 +1329,9 @@ int IntTaskData::SwitchToPoly() + Handle reset = this->saveVec.mark(); + Handle pushedArg1 = this->saveVec.push(*sp++); + Handle pushedArg2 = this->saveVec.push(*sp); ++ SaveInterpreterState(pc, sp); // mult_longc allocates memory and may GC even if it doesn't overflow. + Handle result = mult_longc(this, pushedArg2, pushedArg1); ++ LoadInterpreterState(pc, sp); + PolyWord res = result->Word(); + this->saveVec.reset(reset); + if (! res.IsTagged()) +diff --git a/libpolyml/poly_specific.cpp b/libpolyml/poly_specific.cpp +index b92a5d5a..e484695f 100644 +--- a/libpolyml/poly_specific.cpp ++++ b/libpolyml/poly_specific.cpp +@@ -376,11 +376,21 @@ POLYUNSIGNED PolySetCodeConstant(PolyWord closure, PolyWord offset, PolyWord cWo + case 0: // Absolute constant - size PolyWord + { + POLYUNSIGNED c = cWord.AsUnsigned(); ++#ifdef WORDS_BIGENDIAN ++ // This is used to store constants in the constant area ++ // on the interpreted version. ++ for (unsigned i = sizeof(PolyWord); i > 0; i--) ++ { ++ pointer[i-1] = (byte)(c & 255); ++ c >>= 8; ++ } ++#else + for (unsigned i = 0; i < sizeof(PolyWord); i++) + { + pointer[i] = (byte)(c & 255); + c >>= 8; + } ++#endif + break; + } + case 1: // Relative constant - X86 - size 4 bytes +diff --git a/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml b/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml +index e66503fb..c6b449cf 100644 +--- a/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml ++++ b/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml +@@ -1108,12 +1108,12 @@ struct + | (WordLogical logop, arg1, arg2 as Constnt(v2, _)) => + (* Return the zero if we are anding with zero otherwise the original arg *) + if isShort v2 andalso toShort v2 = 0w0 +- then (case logop of LogicalAnd => arg2 | _ => arg1, decArgs, EnvSpecNone) ++ then (case logop of LogicalAnd => CodeZero | _ => arg1, decArgs, EnvSpecNone) + else (Binary{oper=oper, arg1=genArg1, arg2=genArg2}, decArgs, EnvSpecNone) + + | (WordLogical logop, Constnt(v1, _), arg2) => + if isShort v1 andalso toShort v1 = 0w0 +- then (case logop of LogicalAnd => arg2 | _ => arg2, decArgs, EnvSpecNone) ++ then (case logop of LogicalAnd => CodeZero | _ => arg2, decArgs, EnvSpecNone) + else (Binary{oper=oper, arg1=genArg1, arg2=genArg2}, decArgs, EnvSpecNone) + + (* TODO: Constant folding of shifts. *) diff --git a/polyml.spec b/polyml.spec index 3fdf1bc..fe1c052 100644 --- a/polyml.spec +++ b/polyml.spec @@ -9,6 +9,9 @@ Summary: Poly/ML compiler and runtime system License: LGPLv2+ URL: http://www.polyml.org/ Source0: https://github.com/%{name}/%{name}/archive/v%{version}/%{name}-%{version}.t… +# Fixes from the upstream fixes-5.8 branch. This currently contains fixes up +# to commit 185b1ce7aa334ba7f27c4184fda77dc6831f2e4f. +Patch0: polyml-fixes.patch # The standard solution to kill the libtool-induced RPATH is to edit the # libtool script to kill it. However, that causes problems for us as we need @@ -51,12 +54,15 @@ Runtime libraries for Poly/ML. %prep %autosetup -p1 -# Fix a broken assignment in the configure script -sed -i 's/dependentlibs = ""/dependentlibs=""/' configure - # Fix end of line encoding sed -i 's/\r//' documentation/main.css +# One floating point test fails on 32-bit ARM due to rounding error. Upstream +# is aware, but is uninterested in fixing the issue. Disable that test. +%ifarch %{arm} +sed -i '2iraise NotApplicable;' Tests/Succeed/Test174.ML +%endif + %build %configure --enable-shared --disable-static --with-system-libffi \ %if 0%{?__isa_bits} == 64 @@ -101,6 +107,9 @@ make check %{_libdir}/libpolyml.so.* %changelog +* Sat May 18 2019 Jerry James <loganjerry(a)gmail.com> - 5.8-1 +- Add -fixes patch to fix s390x build + * Tue Mar 12 2019 Jerry James <loganjerry(a)gmail.com> - 5.8-1 - New upstream version - Drop all patches; all upstreamed commit 33c67fec727be5f5150745d6c2a5fedf51618be5 Author: Jerry James <loganjerry(a)gmail.com> Date: Tue Mar 12 19:24:50 2019 -0600 New upstream version. Also: - Drop all patches; all upstreamed. - Drop executable stack workarounds, now handled upstream. diff --git a/.gitignore b/.gitignore index fbf5f87..898a246 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1 @@ -/polyml-docs.tar.xz -/polyml.5.5.2.tar.gz -/v5.6.tar.gz -/v5.7.tar.gz -/polyml-5.7.1.tar.gz +/polyml-*.tar.gz diff --git a/polyml-codesize.patch b/polyml-codesize.patch deleted file mode 100644 index ba17922..0000000 --- a/polyml-codesize.patch +++ /dev/null @@ -1,13 +0,0 @@ -diff --git a/libpolyml/exporter.cpp b/libpolyml/exporter.cpp -index 2ddc2f39..db392747 100644 ---- a/libpolyml/exporter.cpp -+++ b/libpolyml/exporter.cpp -@@ -201,7 +201,7 @@ void CopyScan::initialise(bool isExport/*=true*/) - // Much smaller minimum sizes for saved states. - if (defaultMutSize < 1024) defaultMutSize = 1024; - if (defaultImmSize < 4096) defaultImmSize = 4096; -- if (defaultCodeSize < 4096) defaultImmSize = 4096; -+ if (defaultCodeSize < 4096) defaultCodeSize = 4096; - if (defaultNoOverSize < 4096) defaultNoOverSize = 4096; - // Set maximum sizes as well. We may have insufficient contiguous space for - // very large areas. diff --git a/polyml-in-ml.patch b/polyml-in-ml.patch deleted file mode 100644 index cfb906c..0000000 --- a/polyml-in-ml.patch +++ /dev/null @@ -1,32 +0,0 @@ -diff --git a/libpolyml/processes.h b/libpolyml/processes.h -index 63c4d226..6c95adfb 100644 ---- a/libpolyml/processes.h -+++ b/libpolyml/processes.h -@@ -140,8 +140,8 @@ public: - virtual void addProfileCount(POLYUNSIGNED words) = 0; - - // Functions called before and after an RTS call. -- virtual void PreRTSCall(void) {} -- virtual void PostRTSCall(void) {} -+ virtual void PreRTSCall(void) { inML = false; } -+ virtual void PostRTSCall(void) { inML = true; } - - SaveVec saveVec; - PolyWord *allocPointer; // Allocation pointer - decremented towards... -diff --git a/libpolyml/x86_dep.cpp b/libpolyml/x86_dep.cpp -index 086a7998..1f602b82 100644 ---- a/libpolyml/x86_dep.cpp -+++ b/libpolyml/x86_dep.cpp -@@ -223,10 +223,10 @@ public: - { add_count(this, assemblyInterface.stackPtr[0].AsCodePtr(), words); } - - // PreRTSCall: After calling from ML to the RTS we need to save the current heap pointer -- virtual void PreRTSCall(void) { SaveMemRegisters(); } -+ virtual void PreRTSCall(void) { TaskData::PreRTSCall(); SaveMemRegisters(); } - // PostRTSCall: Before returning we need to restore the heap pointer. - // If there has been a GC in the RTS call we need to create a new heap area. -- virtual void PostRTSCall(void) { SetMemRegisters(); } -+ virtual void PostRTSCall(void) { SetMemRegisters(); TaskData::PostRTSCall(); } - - virtual void CopyStackFrame(StackObject *old_stack, POLYUNSIGNED old_length, StackObject *new_stack, POLYUNSIGNED new_length); - diff --git a/polyml-mutable.patch b/polyml-mutable.patch deleted file mode 100644 index 87c32d5..0000000 --- a/polyml-mutable.patch +++ /dev/null @@ -1,35 +0,0 @@ -diff --git a/libpolyml/gc_share_phase.cpp b/libpolyml/gc_share_phase.cpp -index 49cc9cd0..c60b3f8d 100644 ---- a/libpolyml/gc_share_phase.cpp -+++ b/libpolyml/gc_share_phase.cpp -@@ -237,6 +237,16 @@ void GetSharing::MarkAsScanning(PolyObject *obj) - - void GetSharing::Completed(PolyObject *obj) - { -+ // We mustn't include cells in the permanent area. -+ // We scan the permanent mutable areas for local addresses -+ // but we mustn't add the cells themselves. Normally they -+ // will be mutable so would be ignored but cells that have been -+ // locked will now be immutable. The test in TestForScan is bypassed -+ // by ScanAddressesInRegion. -+ PolyWord *lengthWord = ((PolyWord*)obj) - 1; -+ if (gMem.LocalSpaceForAddress(lengthWord) == 0) -+ return; -+ - POLYUNSIGNED L = obj->LengthWord(); - // We have tables for word objects and byte objects - // We chain entries together using the length word so it -diff --git a/libpolyml/scanaddrs.cpp b/libpolyml/scanaddrs.cpp -index d1bd9769..be7650d9 100644 ---- a/libpolyml/scanaddrs.cpp -+++ b/libpolyml/scanaddrs.cpp -@@ -373,6 +373,9 @@ void RecursiveScan::ScanAddressesInObject(PolyObject *obj, POLYUNSIGNED lengthWo - if (baseAddr == endWord) - { - // We have done everything except possibly firstWord and secondWord. -+ // Note: Unfortunately the way that ScanAddressesInRegion works means that -+ // we call Completed on the addresses of cells in the permanent areas without -+ // having called TestForScan. - Completed(obj); - if (secondWord != 0) - { diff --git a/polyml-thread-count.patch b/polyml-thread-count.patch deleted file mode 100644 index 4c4060c..0000000 --- a/polyml-thread-count.patch +++ /dev/null @@ -1,13 +0,0 @@ -diff --git a/libpolyml/processes.cpp b/libpolyml/processes.cpp -index 0c89bbd2..53e0d764 100644 ---- a/libpolyml/processes.cpp -+++ b/libpolyml/processes.cpp -@@ -926,8 +926,6 @@ void Processes::ThreadExit(TaskData *taskData) - pthread_setspecific(tlsId, 0); - #endif - -- globalStats.decCount(PSC_THREADS); -- - if (singleThreaded) finish(0); - - schedLock.Lock(); diff --git a/polyml.spec b/polyml.spec index 2a8eca7..3fdf1bc 100644 --- a/polyml.spec +++ b/polyml.spec @@ -2,21 +2,13 @@ %undefine _hardened_build Name: polyml -Version: 5.7.1 -Release: 6%{?dist} +Version: 5.8 +Release: 1%{?dist} Summary: Poly/ML compiler and runtime system License: LGPLv2+ URL: http://www.polyml.org/ Source0: https://github.com/%{name}/%{name}/archive/v%{version}/%{name}-%{version}.t… -# https://github.com/polyml/polyml/commit/86c52cbd8f6d292c0708d04379d048d7b13… -Patch0: %{name}-codesize.patch -# https://github.com/polyml/polyml/commit/3f75961b36601451a464b2eb22fb54d4a10… -Patch1: %{name}-in-ml.patch -# https://github.com/polyml/polyml/commit/31643fd67f474f4e741ffd9bfcf5b1cc2f2… -Patch2: %{name}-mutable.patch -# https://github.com/polyml/polyml/commit/b3d1ff33a4b486a29e590cd4bee4bff355a… -Patch3: %{name}-thread-count.patch # The standard solution to kill the libtool-induced RPATH is to edit the # libtool script to kill it. However, that causes problems for us as we need @@ -59,21 +51,20 @@ Runtime libraries for Poly/ML. %prep %autosetup -p1 +# Fix a broken assignment in the configure script +sed -i 's/dependentlibs = ""/dependentlibs=""/' configure + # Fix end of line encoding sed -i 's/\r//' documentation/main.css %build -# Some hand-coded assembler is included. Because it does not contain an -# explicit section marker stating that the stack section does not need the -# executable bit, gas assumes that it does. The linker then propagates the -# execstack flag into the executables, which is bad news for people running -# SELinux. The execstack flag is not really needed, so we go through the -# contortions below to keep it off. %configure --enable-shared --disable-static --with-system-libffi \ +%if 0%{?__isa_bits} == 64 + --enable-compact32bit \ +%endif CPPFLAGS="-D_GNU_SOURCE" \ - CFLAGS="${RPM_OPT_FLAGS} -fno-strict-aliasing -Wa,--noexecstack" \ - CXXFLAGS="${RPM_OPT_FLAGS} -fno-strict-aliasing -Wa,--noexecstack" \ - CCASFLAGS="-Wa,--noexecstack" LDFLAGS="$RPM_LD_FLAGS -Wl,-z,noexecstack" + CFLAGS="${RPM_OPT_FLAGS} -fno-strict-aliasing" \ + CXXFLAGS="${RPM_OPT_FLAGS} -fno-strict-aliasing" make %{?_smp_mflags} chrpath -d .libs/poly chrpath -d .libs/polyimport @@ -89,8 +80,6 @@ rm -f $RPM_BUILD_ROOT%{_libdir}/*.la %check make check -%ldconfig_scriptlets libs - %files %{_bindir}/poly %{_bindir}/polyc @@ -112,6 +101,11 @@ make check %{_libdir}/libpolyml.so.* %changelog +* Tue Mar 12 2019 Jerry James <loganjerry(a)gmail.com> - 5.8-1 +- New upstream version +- Drop all patches; all upstreamed +- Drop executable stack workarounds, now handled upstream + * Sat Feb 02 2019 Fedora Release Engineering <releng(a)fedoraproject.org> - 5.7.1-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild diff --git a/sources b/sources index 2931aa0..cfecc98 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (polyml-5.7.1.tar.gz) = 0b597f2fc9a68b764d4621e4e6b9c69083181bdfae66f53d0033bfc9661b9c42d252a42a72123245e8a55176a673d5343d6dd7936ae806d330b5e2b81f35e4d6 +SHA512 (polyml-5.8.tar.gz) = 50baed79b50b14bd87acc637de93fd6d0f05e61fe0f03682a12a1d2c5f382313488d48f84b49ad915b01acc5a3a5769fb05fcaa7b24499c56402ddd3ba393930

1 0

Architecture specific change in rpms/polyml.git
by githook-noreply＠fedoraproject.org 18 May '19

18 May '19

The package rpms/polyml.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/polyml.git/commit/?id=ea7c57e0bf590…. Change: +%ifarch %{arm} Thanks. Full change: ============ commit ea7c57e0bf590c3bb7f72ea07f458dedbcb1a056 Author: Jerry James <loganjerry(a)gmail.com> Date: Sat May 18 09:45:29 2019 -0600 Add -fixes patch to fix s390x build. diff --git a/polyml-fixes.patch b/polyml-fixes.patch new file mode 100644 index 0000000..21fb61c --- /dev/null +++ b/polyml-fixes.patch @@ -0,0 +1,140 @@ +diff --git a/Tests/Succeed/Test187.ML b/Tests/Succeed/Test187.ML +new file mode 100644 +index 00000000..774f888c +--- /dev/null ++++ b/Tests/Succeed/Test187.ML +@@ -0,0 +1,4 @@ ++(* This could segfault if GMP was enabled due to a bug in neg_longc. *) ++ ++val x = ~ (LargeInt.fromInt(valOf FixedInt.maxInt)) - 1; ++PolyML.IntInf.gcd(x, 0); +diff --git a/configure.ac b/configure.ac +index e7e080cf..ee916314 100644 +--- a/configure.ac ++++ b/configure.ac +@@ -581,7 +581,7 @@ AM_CONDITIONAL([MACOSLDOPTS], [test "$poly_need_macosopt" = yes ]) + + # If we're building only the static version of libpolyml + # then polyc and polyml.pc have to include the dependent libraries. +-dependentlibs = "" ++dependentlibs="" + if test "${enable_shared}" != yes; then + dependentlibs=${LIBS} + fi +diff --git a/configure b/configure +index cfbc90da..9279c8c8 100755 +--- a/configure ++++ b/configure +@@ -22488,7 +22488,7 @@ fi + + # If we're building only the static version of libpolyml + # then polyc and polyml.pc have to include the dependent libraries. +-dependentlibs = "" ++dependentlibs="" + if test "${enable_shared}" != yes; then + dependentlibs=${LIBS} + fi +diff --git a/libpolyml/arb.cpp b/libpolyml/arb.cpp +index a1878363..e79d35d0 100644 +--- a/libpolyml/arb.cpp ++++ b/libpolyml/arb.cpp +@@ -594,7 +594,7 @@ Handle neg_longc(TaskData *taskData, Handle x) + Handle long_y = alloc_and_save(taskData, WORDS(bytes), F_MUTABLE_BIT|F_BYTE_OBJ); + byte *v = DEREFBYTEHANDLE(long_y); + if (IS_INT(DEREFWORD(x))) +- memcpy(v, (byte*)x_extend, bytes); ++ memcpy(v, &x_extend, bytes); + else memcpy(v, DEREFBYTEHANDLE(x), bytes); + #ifndef USE_GMP + // Make sure the last word is zero. We may have unused bytes there. +diff --git a/libpolyml/basicio.cpp b/libpolyml/basicio.cpp +index 38dc5894..ac1b1a6e 100644 +--- a/libpolyml/basicio.cpp ++++ b/libpolyml/basicio.cpp +@@ -200,7 +200,7 @@ int getStreamFileDescriptorWithoutCheck(PolyWord strm) + // the standard streams which are tagged integers. + if (strm.IsTagged()) + return strm.UnTagged(); +- return *(int*)(strm.AsObjPtr()) -1; ++ return *(intptr_t*)(strm.AsObjPtr()) -1; + } + + // Most of the time we want to raise an exception if the file descriptor +@@ -254,7 +254,7 @@ static Handle close_file(TaskData *taskData, Handle stream) + if (descr > 2) + { + close(descr); +- *(int*)(stream->WordP()) = 0; // Mark as closed ++ *(intptr_t*)(stream->WordP()) = 0; // Mark as closed + } + + return Make_fixed_precision(taskData, 0); +@@ -798,9 +798,6 @@ static Handle IO_dispatch_c(TaskData *taskData, Handle args, Handle strm, Handle + case 6: /* Open file for binary output. */ + return open_file(taskData, args, O_WRONLY | O_CREAT | O_TRUNC, 0666, 0); + case 7: /* Close file */ +- // Legacy: During the bootstrap we will have old format references. +- if (strm->Word().IsTagged()) +- return Make_fixed_precision(taskData, 0); + return close_file(taskData, strm); + case 8: /* Read text into an array. */ + return readArray(taskData, strm, args, true); +diff --git a/libpolyml/interpret.cpp b/libpolyml/interpret.cpp +index a14fd961..fee91117 100644 +--- a/libpolyml/interpret.cpp ++++ b/libpolyml/interpret.cpp +@@ -1329,7 +1329,9 @@ int IntTaskData::SwitchToPoly() + Handle reset = this->saveVec.mark(); + Handle pushedArg1 = this->saveVec.push(*sp++); + Handle pushedArg2 = this->saveVec.push(*sp); ++ SaveInterpreterState(pc, sp); // mult_longc allocates memory and may GC even if it doesn't overflow. + Handle result = mult_longc(this, pushedArg2, pushedArg1); ++ LoadInterpreterState(pc, sp); + PolyWord res = result->Word(); + this->saveVec.reset(reset); + if (! res.IsTagged()) +diff --git a/libpolyml/poly_specific.cpp b/libpolyml/poly_specific.cpp +index b92a5d5a..e484695f 100644 +--- a/libpolyml/poly_specific.cpp ++++ b/libpolyml/poly_specific.cpp +@@ -376,11 +376,21 @@ POLYUNSIGNED PolySetCodeConstant(PolyWord closure, PolyWord offset, PolyWord cWo + case 0: // Absolute constant - size PolyWord + { + POLYUNSIGNED c = cWord.AsUnsigned(); ++#ifdef WORDS_BIGENDIAN ++ // This is used to store constants in the constant area ++ // on the interpreted version. ++ for (unsigned i = sizeof(PolyWord); i > 0; i--) ++ { ++ pointer[i-1] = (byte)(c & 255); ++ c >>= 8; ++ } ++#else + for (unsigned i = 0; i < sizeof(PolyWord); i++) + { + pointer[i] = (byte)(c & 255); + c >>= 8; + } ++#endif + break; + } + case 1: // Relative constant - X86 - size 4 bytes +diff --git a/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml b/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml +index e66503fb..c6b449cf 100644 +--- a/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml ++++ b/mlsource/MLCompiler/CodeTree/CODETREE_SIMPLIFIER.sml +@@ -1108,12 +1108,12 @@ struct + | (WordLogical logop, arg1, arg2 as Constnt(v2, _)) => + (* Return the zero if we are anding with zero otherwise the original arg *) + if isShort v2 andalso toShort v2 = 0w0 +- then (case logop of LogicalAnd => arg2 | _ => arg1, decArgs, EnvSpecNone) ++ then (case logop of LogicalAnd => CodeZero | _ => arg1, decArgs, EnvSpecNone) + else (Binary{oper=oper, arg1=genArg1, arg2=genArg2}, decArgs, EnvSpecNone) + + | (WordLogical logop, Constnt(v1, _), arg2) => + if isShort v1 andalso toShort v1 = 0w0 +- then (case logop of LogicalAnd => arg2 | _ => arg2, decArgs, EnvSpecNone) ++ then (case logop of LogicalAnd => CodeZero | _ => arg2, decArgs, EnvSpecNone) + else (Binary{oper=oper, arg1=genArg1, arg2=genArg2}, decArgs, EnvSpecNone) + + (* TODO: Constant folding of shifts. *) diff --git a/polyml.spec b/polyml.spec index 3fdf1bc..fe1c052 100644 --- a/polyml.spec +++ b/polyml.spec @@ -9,6 +9,9 @@ Summary: Poly/ML compiler and runtime system License: LGPLv2+ URL: http://www.polyml.org/ Source0: https://github.com/%{name}/%{name}/archive/v%{version}/%{name}-%{version}.t… +# Fixes from the upstream fixes-5.8 branch. This currently contains fixes up +# to commit 185b1ce7aa334ba7f27c4184fda77dc6831f2e4f. +Patch0: polyml-fixes.patch # The standard solution to kill the libtool-induced RPATH is to edit the # libtool script to kill it. However, that causes problems for us as we need @@ -51,12 +54,15 @@ Runtime libraries for Poly/ML. %prep %autosetup -p1 -# Fix a broken assignment in the configure script -sed -i 's/dependentlibs = ""/dependentlibs=""/' configure - # Fix end of line encoding sed -i 's/\r//' documentation/main.css +# One floating point test fails on 32-bit ARM due to rounding error. Upstream +# is aware, but is uninterested in fixing the issue. Disable that test. +%ifarch %{arm} +sed -i '2iraise NotApplicable;' Tests/Succeed/Test174.ML +%endif + %build %configure --enable-shared --disable-static --with-system-libffi \ %if 0%{?__isa_bits} == 64 @@ -101,6 +107,9 @@ make check %{_libdir}/libpolyml.so.* %changelog +* Sat May 18 2019 Jerry James <loganjerry(a)gmail.com> - 5.8-1 +- Add -fixes patch to fix s390x build + * Tue Mar 12 2019 Jerry James <loganjerry(a)gmail.com> - 5.8-1 - New upstream version - Drop all patches; all upstreamed

1 0

Architecture specific change in rpms/MUMPS.git
by githook-noreply＠fedoraproject.org 18 May '19

18 May '19

The package rpms/MUMPS.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/MUMPS.git/commit/?id=aa2c520cd4899d…. Change: -%ifarch s390x Thanks. Full change: ============ commit aa2c520cd4899d89570cc504285786a355c776e3 Author: sagitter <sagitter(a)fedoraproject.org> Date: Sat May 18 13:06:09 2019 +0200 Require scalapack explicity (rhbz #1711291 #1711289) diff --git a/MUMPS.spec b/MUMPS.spec index 89c0c36..39e641c 100644 --- a/MUMPS.spec +++ b/MUMPS.spec @@ -1,17 +1,7 @@ -%if 0%{?rhel} && 0%{?rhel} < 7 +%if 0%{?rhel} < 7 %{!?__global_ldflags: %global __global_ldflags -Wl,-z,relro} %endif -# openblas available on these architectures. -%if 0%{?fedora} && 0%{?fedora} > 26 -%{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64 s390x} -%else -%{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -%endif -%if 0%{?rhel} -%{!?openblas_arches:%global openblas_arches x86_64 %{ix86} armv7hl %{power64} aarch64} -%endif - ## Define libraries' destination %global _incmpidir %{_includedir}/openmpi-%{_arch} %global _libmpidir %{_libdir}/openmpi/lib @@ -26,13 +16,13 @@ %global with_openmp 0 %endif -%if 0%{?rhel} && 0%{?rhel} < 7 +%if 0%{?rhel} || 0%{?rhel} < 7 %ifarch %{power64} %global with_mpicheck 0 %global with_mpich 0 %endif %endif -%if 0%{?rhel} && 0%{?rhel} < 7 +%if 0%{?rhel} || 0%{?rhel} < 7 %ifnarch %{power64} %global with_mpicheck 1 %global with_mpich 1 @@ -45,27 +35,20 @@ %global with_openmpi 1 %endif -%ifarch s390x -%if 0%{?fedora} >= 26 +%global with_mpich 1 %global with_openmpi 1 -%else -%global with_openmpi 0 -%global with_mpicheck 1 -%endif -%endif -%ifarch s390x -%if 0%{?fedora} >= 26 -%global with_mpich 1 +# Disable tests with OpenMPI-4 +# Caught signal 11 (Segmentation fault: address not mapped to object at address 0x7f1f0ad30948) +%if 0%{?fedora} +%global with_mpicheck 0 %else -%global with_mpich 0 %global with_mpicheck 1 %endif -%endif Name: MUMPS Version: 5.1.2 -Release: 9%{?dist} +Release: 10%{?dist} Summary: A MUltifrontal Massively Parallel sparse direct Solver License: CeCILL-C URL: http://mumps.enseeiht.fr/ @@ -177,7 +160,8 @@ BuildRequires: metis-devel, ptscotch-openmpi-devel BuildRequires: rpm-mpi-hooks %endif Requires: %{name}-common = %{version}-%{release} -Requires: openmpi +Requires: openmpi%{?_isa} +Requires: scalapack-openmpi%{?_isa} %description openmpi MUMPS libraries compiled against openmpi. @@ -220,7 +204,9 @@ BuildRequires: metis-devel, ptscotch-mpich-devel BuildRequires: rpm-mpi-hooks %endif Requires: %{name}-common = %{version}-%{release} -Requires: mpich +Requires: mpich%{?_isa} +Requires: scalapack-mpich%{?_isa} + %description mpich MUMPS libraries compiled against MPICH. @@ -565,8 +551,6 @@ popd %if 0%{?fedora} || 0%{?rhel} >= 7 %if 0%{?with_openmp} -# Allow openmpi to run with more processes than cores -export OMPI_MCA_rmaps_base_oversubscribe=1 pushd %{name}-%{version}-openmp/examples LD_LIBRARY_PATH=$PWD:../lib:$LD_LIBRARY_PATH \ ./ssimpletest < input_simpletest_real @@ -609,74 +593,74 @@ popd ######################################################### %if 0%{?with_openmpi} -mkdir -p $RPM_BUILD_ROOT%{_libmpidir} +%{_openmpi_load} +mkdir -p $RPM_BUILD_ROOT$MPI_LIB mkdir -p $RPM_BUILD_ROOT%{_libdir}/openmpi/%{name}-%{version}-examples -mkdir -p $RPM_BUILD_ROOT%{_incmpidir} -mkdir -p $RPM_BUILD_ROOT%{_fmoddir}/openmpi/%{name}-%{version} +mkdir -p $RPM_BUILD_ROOT$MPI_INCLUDE +mkdir -p $RPM_BUILD_ROOT$MPI_FORTRAN_MOD_DIR/%{name}-%{version} -%{_openmpi_load} # Install libraries. -install -cpm 755 %{name}-%{version}-openmpi/lib/lib*-*.so $RPM_BUILD_ROOT%{_libmpidir} +install -cpm 755 %{name}-%{version}-openmpi/lib/lib*-*.so $RPM_BUILD_ROOT$MPI_LIB # Install development files. -install -cpm 755 %{name}-%{version}-openmpi/lib/libmumps_common.so $RPM_BUILD_ROOT%{_libmpidir} -install -cpm 755 %{name}-%{version}-openmpi/lib/lib*mumps.so $RPM_BUILD_ROOT%{_libmpidir} -install -cpm 755 %{name}-%{version}-openmpi/lib/lib*mumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir} -install -cpm 755 %{name}-%{version}-openmpi/lib/libpord-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir} -install -cpm 755 %{name}-%{version}-openmpi/lib/libpord.so $RPM_BUILD_ROOT%{_libmpidir} +install -cpm 755 %{name}-%{version}-openmpi/lib/libmumps_common.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-openmpi/lib/lib*mumps.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-openmpi/lib/lib*mumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-openmpi/lib/libpord-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-openmpi/lib/libpord.so $RPM_BUILD_ROOT$MPI_LIB # Make symbolic links instead hard-link -ln -sf %{_libmpidir}/libsmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libsmumps.so -ln -sf %{_libmpidir}/libcmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libcmumps.so -ln -sf %{_libmpidir}/libzmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libzmumps.so -ln -sf %{_libmpidir}/libdmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libdmumps.so -ln -sf %{_libmpidir}/libmumps_common-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libmumps_common.so -ln -sf %{_libmpidir}/libpord-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpidir}/libpord.so +ln -sf $MPI_LIB/libsmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libsmumps.so +ln -sf $MPI_LIB/libcmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libcmumps.so +ln -sf $MPI_LIB/libzmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libzmumps.so +ln -sf $MPI_LIB/libdmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libdmumps.so +ln -sf $MPI_LIB/libmumps_common-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libmumps_common.so +ln -sf $MPI_LIB/libpord-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libpord.so install -cpm 755 %{name}-%{version}-openmpi/examples/?simpletest $RPM_BUILD_ROOT%{_libdir}/openmpi/%{name}-%{version}-examples install -cpm 755 %{name}-%{version}-openmpi/examples/input_* $RPM_BUILD_ROOT%{_libdir}/openmpi/%{name}-%{version}-examples install -cpm 755 %{name}-%{version}-openmpi/examples/README-* $RPM_BUILD_ROOT%{_libdir}/openmpi/%{name}-%{version}-examples -install -cpm 644 include/*.h $RPM_BUILD_ROOT%{_incmpidir} -install -cpm 644 PORD/include/* $RPM_BUILD_ROOT%{_incmpidir} -install -cpm 644 %{name}-%{version}-openmpi/modules/* $RPM_BUILD_ROOT%{_fmoddir}/openmpi/%{name}-%{version}/ +install -cpm 644 include/*.h $RPM_BUILD_ROOT$MPI_INCLUDE +install -cpm 644 PORD/include/* $RPM_BUILD_ROOT$MPI_INCLUDE +install -cpm 644 %{name}-%{version}-openmpi/modules/* $RPM_BUILD_ROOT$MPI_FORTRAN_MOD_DIR/%{name}-%{version}/ %{_openmpi_unload} %endif ########################################################## ######################################################### %if 0%{?with_mpich} -mkdir -p $RPM_BUILD_ROOT%{_libmpichdir} +%{_mpich_load} +mkdir -p $RPM_BUILD_ROOT$MPI_LIB mkdir -p $RPM_BUILD_ROOT%{_libdir}/mpich/%{name}-%{version}-examples -mkdir -p $RPM_BUILD_ROOT%{_incmpichdir} -mkdir -p $RPM_BUILD_ROOT%{_fmoddir}/mpich/%{name}-%{version} +mkdir -p $RPM_BUILD_ROOT$MPI_INCLUDE +mkdir -p $RPM_BUILD_ROOT$MPI_FORTRAN_MOD_DIR/%{name}-%{version} -%{_mpich_load} # Install libraries. -install -cpm 755 %{name}-%{version}-mpich/lib/lib*-*.so $RPM_BUILD_ROOT%{_libmpichdir} +install -cpm 755 %{name}-%{version}-mpich/lib/lib*-*.so $RPM_BUILD_ROOT$MPI_LIB # Install development files. -install -cpm 755 %{name}-%{version}-mpich/lib/libmumps_common.so $RPM_BUILD_ROOT%{_libmpichdir} -install -cpm 755 %{name}-%{version}-mpich/lib/lib*mumps.so $RPM_BUILD_ROOT%{_libmpichdir} -install -cpm 755 %{name}-%{version}-mpich/lib/lib*mumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir} -install -cpm 755 %{name}-%{version}-mpich/lib/libpord-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir} -install -cpm 755 %{name}-%{version}-mpich/lib/libpord.so $RPM_BUILD_ROOT%{_libmpichdir} +install -cpm 755 %{name}-%{version}-mpich/lib/libmumps_common.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-mpich/lib/lib*mumps.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-mpich/lib/lib*mumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-mpich/lib/libpord-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB +install -cpm 755 %{name}-%{version}-mpich/lib/libpord.so $RPM_BUILD_ROOT$MPI_LIB # Make symbolic links instead hard-link -ln -sf %{_libmpichdir}/libsmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libsmumps.so -ln -sf %{_libmpichdir}/libcmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libcmumps.so -ln -sf %{_libmpichdir}/libzmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libzmumps.so -ln -sf %{_libmpichdir}/libdmumps-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libdmumps.so -ln -sf %{_libmpichdir}/libmumps_common-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libmumps_common.so -ln -sf %{_libmpichdir}/libpord-%{soname_version}.so $RPM_BUILD_ROOT%{_libmpichdir}/libpord.so +ln -sf $MPI_LIB/libsmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libsmumps.so +ln -sf $MPI_LIB/libcmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libcmumps.so +ln -sf $MPI_LIB/libzmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libzmumps.so +ln -sf $MPI_LIB/libdmumps-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libdmumps.so +ln -sf $MPI_LIB/libmumps_common-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libmumps_common.so +ln -sf $MPI_LIB/libpord-%{soname_version}.so $RPM_BUILD_ROOT$MPI_LIB/libpord.so install -cpm 755 %{name}-%{version}-mpich/examples/?simpletest $RPM_BUILD_ROOT%{_libdir}/mpich/%{name}-%{version}-examples install -cpm 755 %{name}-%{version}-mpich/examples/input_* $RPM_BUILD_ROOT%{_libdir}/mpich/%{name}-%{version}-examples install -cpm 755 %{name}-%{version}-mpich/examples/README-* $RPM_BUILD_ROOT%{_libdir}/mpich/%{name}-%{version}-examples -install -cpm 644 include/*.h $RPM_BUILD_ROOT%{_incmpichdir} -install -cpm 644 PORD/include/* $RPM_BUILD_ROOT%{_incmpichdir} -install -cpm 644 %{name}-%{version}-mpich/modules/* $RPM_BUILD_ROOT%{_fmoddir}/mpich/%{name}-%{version}/ +install -cpm 644 include/*.h $RPM_BUILD_ROOT$MPI_INCLUDE +install -cpm 644 PORD/include/* $RPM_BUILD_ROOT$MPI_INCLUDE +install -cpm 644 %{name}-%{version}-mpich/modules/* $RPM_BUILD_ROOT$MPI_FORTRAN_MOD_DIR/%{name}-%{version}/ %{_mpich_unload} %endif ########################################################## @@ -763,7 +747,7 @@ install -cpm 644 PORD/include/* $RPM_BUILD_ROOT%{_includedir}/%{name} %{_libmpidir}/lib?mumps.so %{_libmpidir}/libmumps_common.so %{_libmpidir}/libpord.so -%{_fmoddir}/openmpi/%{name}-%{version}/ +%{_fmoddir}/openmpi%{?el7:-%_arch}/%{name}-%{version}/ %files openmpi-examples %{_libdir}/openmpi/%{name}-%{version}-examples/ @@ -782,7 +766,7 @@ install -cpm 644 PORD/include/* $RPM_BUILD_ROOT%{_includedir}/%{name} %{_libmpichdir}/lib?mumps.so %{_libmpichdir}/libmumps_common.so %{_libmpichdir}/libpord.so -%{_fmoddir}/mpich/%{name}-%{version}/ +%{_fmoddir}/mpich%{?el7:-%_arch}/%{name}-%{version}/ %files mpich-examples %{_libdir}/mpich/%{name}-%{version}-examples/ @@ -835,6 +819,10 @@ install -cpm 644 PORD/include/* $RPM_BUILD_ROOT%{_includedir}/%{name} %license LICENSE %changelog +* Fri May 17 2019 Antonio Trande <sagitterATfedoraproject.org> - 5.1.2-10 +- Require scalapack explicity (rhbz #1711291 #1711289) +- Disable tests with OpenMPI-4 + * Thu Feb 14 2019 Orion Poplawski <orion(a)nwra.com> - 5.1.2-9 - Rebuild for openmpi 3.1.3

1 0

Architecture specific change in rpms/root.git
by githook-noreply＠fedoraproject.org 18 May '19

18 May '19

The package rpms/root.git has added or updated architecture specific content in its spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s): https://src.fedoraproject.org/cgit/rpms/root.git/commit/?id=637fe32582a2eb8…. Change: +%ifarch %{arm} %{ix86} Thanks. Full change: ============ commit 637fe32582a2eb88c6c94ac231d48220e2d0cea3 Author: Mattias Ellert <mattias.ellert(a)physics.uu.se> Date: Sat May 18 08:19:09 2019 +0200 Build without HDFS support on Fedora 31+ Hadoop is FTBFS and uninstallable due to missing Java dependencies Build without HDFS support for 32 bit architectures on Fedora 30 Hadoop is not installable due to missing Eclipse dependencies diff --git a/root-v7-line.patch b/root-v7-line.patch index db9da4a..29eed7e 100644 --- a/root-v7-line.patch +++ b/root-v7-line.patch @@ -1,16 +1,6 @@ -From 197ba8fbeccaa49d70a3593ed0e4b1595dd64218 Mon Sep 17 00:00:00 2001 -From: Mattias Ellert <mattias.ellert(a)physics.uu.se> -Date: Thu, 14 Feb 2019 13:14:54 +0100 -Subject: [PATCH] Fix v7 line tutorial when running in batch mode - ---- - tutorials/v7/line.cxx | 4 +--- - 1 file changed, 1 insertion(+), 3 deletions(-) - -diff --git a/tutorials/v7/line.cxx b/tutorials/v7/line.cxx -index b016fd0371..3256de4ecf 100644 ---- a/tutorials/v7/line.cxx -+++ b/tutorials/v7/line.cxx +diff -ur root-6.16.00.orig/tutorials/v7/line.cxx root-6.16.00/tutorials/v7/line.cxx +--- root-6.16.00.orig/tutorials/v7/line.cxx 2019-01-23 09:23:37.000000000 +0100 ++++ root-6.16.00/tutorials/v7/line.cxx 2019-05-17 11:02:14.378664352 +0200 @@ -6,7 +6,6 @@ /// "normal" coordinates' system and changing the line color linearly from black /// to red. @@ -19,14 +9,3 @@ index b016fd0371..3256de4ecf 100644 /// \macro_code /// /// \date 2018-03-18 -@@ -43,6 +42,5 @@ void line() - canvas->Draw(RLine({0.1_normal, 0.1_normal}, {0.1_normal,0.9_normal})); - canvas->Draw(RLine({0.0_normal, 1.0_normal}, {1.0_normal,0.0_normal})); - -- // canvas->Show(); -- canvas->SaveAs("line.png"); -+ canvas->Show(); - } --- -2.20.1 - diff --git a/root.spec b/root.spec index d2fff96..813f9ed 100644 --- a/root.spec +++ b/root.spec @@ -13,6 +13,18 @@ %global py3_soabi %([ -x %{__python3} ] && %{__python3} -c "from distutils import sysconfig; print(sysconfig.get_config_vars().get('SOABI'))") %global py3_other_soabi %([ -x %{__python3_other} ] && %{__python3_other} -c "from distutils import sysconfig; print(sysconfig.get_config_vars().get('SOABI'))") +%if %{?fedora}%{!?fedora:0} >= 31 +# Hadoop is FTBFS and uninstallable due to missing Java dependencies +%global hadoop 0 +%else +%if %{?fedora}%{!?fedora:0} >= 30 +# Hadoop is not installable on 32 bit archs due to missing Eclipse dependencies +%ifarch %{arm} %{ix86} +%global hadoop 0 +%else +%global hadoop 1 +%endif +%else %if %{?fedora}%{!?fedora:0} >= 24 # libhdfs is available for all architectures for Fedora 24 and later. # For Fedora 20-23 it was only available on Intel (ix86 and x86_64). @@ -20,6 +32,8 @@ %else %global hadoop 0 %endif +%endif +%endif %if %{?fedora}%{!?fedora:0} >= 24 || %{?rhel}%{!?rhel:0} >= 8 # Building the experimental ROOT 7 classes requires c++-14. @@ -46,7 +60,7 @@ Name: root Version: 6.16.00 %global libversion %(cut -d. -f 1-2 <<< %{version}) -Release: 4%{?dist} +Release: 5%{?dist} Summary: Numerical data analysis framework License: LGPLv2+ @@ -66,6 +80,7 @@ Patch0: %{name}-fontconfig.patch # Revert the removal of DataFrame for 32 bit architectures Patch1: %{name}-32bit-dataframe.patch # Don't run gui macros +# https://github.com/root-project/root/pull/3563 Patch2: %{name}-avoid-gui-crash.patch # Unbundle gtest Patch3: %{name}-unbundle-gtest.patch @@ -98,8 +113,7 @@ Patch13: %{name}-clang-ignore-gcc-options.patch Patch14: %{name}-doxygen-generation-with-python-3.patch # Don't create documentation notebooks Patch15: %{name}-doc-no-notebooks.patch -# Make tutorial/v7/line.cxx run in batch mode -# https://github.com/root-project/root/pull/3435 +# Don't run tutorial requiring firefox during doc generation Patch16: %{name}-v7-line.patch # Only install eve7 js files when eve7 is built # https://github.com/root-project/root/pull/3436 @@ -130,7 +144,9 @@ BuildRequires: zlib-devel BuildRequires: xz-devel BuildRequires: lz4-devel BuildRequires: xxhash-devel -BuildRequires: libAfterImage-devel >= 1.20 +# Require a version of libAfterImage that is properly linked to +# its dependencies +BuildRequires: libAfterImage-devel >= 1.20-21 BuildRequires: ncurses-devel BuildRequires: avahi-compat-libdns_sd-devel BuildRequires: avahi-devel @@ -362,6 +378,9 @@ Obsoletes: python2-jupyroot < %{version}-%{release} Obsoletes: python2-jsmva < %{version}-%{release} Obsoletes: %{name}-rootaas < 6.08.00 %endif +%if ! %{hadoop} +Obsoletes: %{name}-io-hdfs < %{version}-%{release} +%endif %description core This package contains the core libraries used by ROOT: libCore, libNew, @@ -596,6 +615,9 @@ Requires: %{name}-gui%{?_isa} = %{version}-%{release} Requires: %{name}-hist%{?_isa} = %{version}-%{release} Requires: %{name}-io%{?_isa} = %{version}-%{release} Requires: %{name}-mathcore%{?_isa} = %{version}-%{release} +# Require a version of libAfterImage that is properly linked to +# its dependencies +Requires: libAfterImage >= 1.20-21 %description graf-asimage This package contains the AfterImage renderer for ROOT, which allows @@ -1952,6 +1974,7 @@ LDFLAGS="-Wl,--as-needed %{?__global_ldflags}" -Dexceptions:BOOL=ON \ -Dexplicitlink:BOOL=ON \ -Dfftw3:BOOL=ON \ + -DFIREFOX_EXECUTABLE:PATH=/usr/bin/firefox \ -Dfitsio:BOOL=ON \ -Dfortran:BOOL=ON \ -Dgdml:BOOL=ON \ @@ -2550,7 +2573,10 @@ popd # # - tutorial-pythia-pythia8 # sometimes times out -excluded="test-stressIOPlugins-.*|tutorial-dataframe-df101_h1Analysis|tutorial-tree-run_h1analysis|tutorial-multicore-imt001_parBranchProcessing|tutorial-multicore-mp103_processSelector|tutorial-multicore-mp104_processH1|tutorial-multicore-mp105_processEntryList|tutorial-multicore-imt101_parTreeProcessing|gtest-tree-dataframe-test-datasource-sqlite|tutorial-dataframe-df102_NanoAODDimuonAnalysis|tutorial-dataframe-df103_NanoAODHiggsAnalysis|tutorial-pythia-pythia8" +# +# - tutorial-v7-line.cxx +# requires a web browser (and js-jsroot) to render javascript graphics +excluded="test-stressIOPlugins-.*|tutorial-dataframe-df101_h1Analysis|tutorial-tree-run_h1analysis|tutorial-multicore-imt001_parBranchProcessing|tutorial-multicore-mp103_processSelector|tutorial-multicore-mp104_processH1|tutorial-multicore-mp105_processEntryList|tutorial-multicore-imt101_parTreeProcessing|gtest-tree-dataframe-test-datasource-sqlite|tutorial-dataframe-df102_NanoAODDimuonAnalysis|tutorial-dataframe-df103_NanoAODHiggsAnalysis|tutorial-pythia-pythia8|tutorial-v7-line.cxx" %ifarch %{ix86} %if %{?fedora}%{!?fedora:0} == 28 @@ -3634,6 +3660,12 @@ end %endif %changelog +* Fri May 17 2019 Mattias Ellert <mattias.ellert(a)physics.uu.se> - 6.16.00-5 +- Build without HDFS support on Fedora 31+ + - Hadoop is FTBFS and uninstallable due to missing Java dependencies +- Build without HDFS support for 32 bit architectures on Fedora 30 + - Hadoop is not installable due to missing Eclipse dependencies + * Fri Mar 08 2019 Troy Dawson <tdawson(a)redhat.com> - 6.16.00-4 - Rebuilt to change main python from 3.4 to 3.6

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