git: 21f4f487339e - main - science/quantum-espresso: update 7.5 → 7.6
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Date: Thu, 17 Sep 2026 23:42:37 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=21f4f487339eedc967f5d69199f70d8cec75b3e0
commit 21f4f487339eedc967f5d69199f70d8cec75b3e0
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2026-09-17 22:09:11 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2026-09-17 22:09:16 +0000
science/quantum-espresso: update 7.5 → 7.6
ChangeLog: https://github.com/QEF/q-e/releases
---
science/quantum-espresso/Makefile | 6 +--
science/quantum-espresso/distinfo | 10 ++--
.../files/patch-cmake_GNUFortranCompiler.cmake | 18 +++----
science/quantum-espresso/pkg-plist | 63 +++++++++++-----------
4 files changed, 49 insertions(+), 48 deletions(-)
diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile
index 943323d03905..bb35b0d3d4f2 100644
--- a/science/quantum-espresso/Makefile
+++ b/science/quantum-espresso/Makefile
@@ -1,7 +1,6 @@
PORTNAME= quantum-espresso
DISTVERSIONPREFIX= qe-
-DISTVERSION= 7.5
-PORTREVISION= 2
+DISTVERSION= 7.6
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@@ -38,7 +37,7 @@ GH_TUPLE= anharmonic:d3q:6e5f978:anharmonic_d3q/external/d3q \
Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \
libmbd:libmbd:89a3cc1:libmbd_libmbd/external/mbd \
QMCPACK:pw2qmcpack:f72ab25fa4ea755c1b4b230ae8074b47d5509c70:QMCPACK_pw2qmcpack/external/pw2qmcpack \
- dceresoli:qe-gipaw:490046d:dceresoli_qe_gipaw/external/qe-gipaw \
+ dceresoli:qe-gipaw:717e55c:dceresoli_qe_gipaw/external/qe-gipaw \
wannier-developers:wannier90:1d6b187374a2d50b509e5e79e2cab01a79ff7ce1:wannier_developers_wannier90/external/wannier90
USE_GITLAB= nodefault
GL_TUPLE= max-centre/components:devicexlib:a6b89ef:devxlib/external/devxlib
@@ -92,6 +91,7 @@ run-examples: build
.endfor
# tests as of QE 7.5: 243 out of 247 tests passed (5 skipped, 4 unknown)
+# tests as of QE 7.6: tests hang, see https://gitlab.com/QEF/q-e/-/work_items/886
# many pseudopotentials that can be used with QE are listed in https://pseudopotentials.quantum-espresso.org/
# QE became so popular that many other parties develop and distribute pseudopotentials compatible with QE
diff --git a/science/quantum-espresso/distinfo b/science/quantum-espresso/distinfo
index bbe9a16b0148..2539a35ea2d0 100644
--- a/science/quantum-espresso/distinfo
+++ b/science/quantum-espresso/distinfo
@@ -1,6 +1,6 @@
-TIMESTAMP = 1762823217
-SHA256 (QEF-q-e-qe-7.5_GH0.tar.gz) = 7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8
-SIZE (QEF-q-e-qe-7.5_GH0.tar.gz) = 72479566
+TIMESTAMP = 1789682305
+SHA256 (QEF-q-e-qe-7.6_GH0.tar.gz) = 945c8f16ab330c8f0b30f4de1a9a088b85038476fcd819394e641f4d2d8b7d51
+SIZE (QEF-q-e-qe-7.6_GH0.tar.gz) = 87688909
SHA256 (anharmonic-d3q-6e5f978_GH0.tar.gz) = f49158ed25709e82fcd793f9f56a1534b1130833937ec9e2236b7670b8d6eda6
SIZE (anharmonic-d3q-6e5f978_GH0.tar.gz) = 24095924
SHA256 (pietrodelugas-fox-3453648e6837658b747b895bb7bef4b1ed2eac40_GH0.tar.gz) = 107b1d58eb6a0a730c98520a8f99a6459b2a0e06b06f4b037abf358b29d50df1
@@ -11,8 +11,8 @@ SHA256 (libmbd-libmbd-89a3cc1_GH0.tar.gz) = b9237b7db345b9454af3d7b7927790ff7d77
SIZE (libmbd-libmbd-89a3cc1_GH0.tar.gz) = 97582
SHA256 (QMCPACK-pw2qmcpack-f72ab25fa4ea755c1b4b230ae8074b47d5509c70_GH0.tar.gz) = 100db550954e449e4bfbd7020254205941b946b2c6fe6d8c26db4880daa72609
SIZE (QMCPACK-pw2qmcpack-f72ab25fa4ea755c1b4b230ae8074b47d5509c70_GH0.tar.gz) = 19192
-SHA256 (dceresoli-qe-gipaw-490046d_GH0.tar.gz) = a26773412a3fbc1776ad6786634767b8e2ded411612ae0bd30378fb6fd837f75
-SIZE (dceresoli-qe-gipaw-490046d_GH0.tar.gz) = 6255018
+SHA256 (dceresoli-qe-gipaw-717e55c_GH0.tar.gz) = 469abbfb63ecd2f4bd791c2dcf857e0df44eddf768b068d0d5c5ef5d7d551f8a
+SIZE (dceresoli-qe-gipaw-717e55c_GH0.tar.gz) = 7991213
SHA256 (wannier-developers-wannier90-1d6b187374a2d50b509e5e79e2cab01a79ff7ce1_GH0.tar.gz) = e5936d20c4e19f458335a53a1ec94ac993e54b09ee0e44b3184ac13c0f2758ad
SIZE (wannier-developers-wannier90-1d6b187374a2d50b509e5e79e2cab01a79ff7ce1_GH0.tar.gz) = 101226267
SHA256 (devicexlib-a6b89ef.tar.bz2) = e285f5e4c299d4a46832cc35b7b99b7fe45f10832d4c36c463f38bb279304a86
diff --git a/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake b/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake
index c94fcb1f8279..47f96c75a86b 100644
--- a/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake
+++ b/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake
@@ -1,11 +1,11 @@
---- cmake/GNUFortranCompiler.cmake.orig 2024-10-21 12:38:43 UTC
+--- cmake/GNUFortranCompiler.cmake.orig 2026-07-09 07:43:02 UTC
+++ cmake/GNUFortranCompiler.cmake
-@@ -29,7 +29,7 @@ else()
+@@ -20,7 +20,7 @@ if(QE_ENABLE_OFFLOAD)
+ else()
+ message(FATAL_ERROR "Cannot derive OFFLOAD_TARGET from QE_GPU_ARCHS.")
+ endif()
+- target_compile_options(qe_openmp_fortran INTERFACE "-foffload=${OFFLOAD_TARGET};-foffload-options=-lm -latomic")
++ target_compile_options(qe_openmp_fortran INTERFACE "--offload=${OFFLOAD_TARGET};--offload-options=-lm -latomic")
- target_link_options(qe_openmp_fortran INTERFACE "$<$<LINK_LANGUAGE:Fortran>:${OpenMP_Fortran_FLAGS}>")
- else()
-- target_compile_options(qe_openmp_fortran INTERFACE "$<$<COMPILE_LANGUAGE:Fortran>:-foffload=disable>")
-+ target_compile_options(qe_openmp_fortran INTERFACE "$<$<COMPILE_LANGUAGE:Fortran>:--offload=disable>")
- endif()
-
- ############################################################
+ if(OFFLOAD_TARGET STREQUAL "amdgcn-amdhsa")
+ target_compile_options(qe_openmp_fortran INTERFACE "-foffload-options=${OFFLOAD_TARGET}=-march=${QE_GPU_ARCHS}")
diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist
index 8842a50352e7..32800e9fbade 100644
--- a/science/quantum-espresso/pkg-plist
+++ b/science/quantum-espresso/pkg-plist
@@ -134,6 +134,7 @@ include/qe/qe_cpv/cg_module.mod
include/qe/qe_cpv/cg_sub.mod
include/qe/qe_cpv/core.mod
include/qe/qe_cpv/cp_autopilot.mod
+include/qe/qe_cpv/cp_control.mod
include/qe/qe_cpv/cp_electronic_mass.mod
include/qe/qe_cpv/cp_interfaces.mod
include/qe/qe_cpv/cp_main_variables.mod
@@ -175,7 +176,6 @@ include/qe/qe_cpv/tune.mod
include/qe/qe_cpv/wannier_base.mod
include/qe/qe_cpv/wannier_module.mod
include/qe/qe_cpv/wannier_subroutines.mod
-include/qe/qe_cpv/wanpar.mod
include/qe/qe_cpv/wave_base.mod
include/qe/qe_cpv/wave_types.mod
include/qe/qe_devxlib/device_auxfunc_m.mod
@@ -195,13 +195,15 @@ include/qe/qe_epw/bloch2wannier.mod
include/qe/qe_epw/bzgrid.mod
include/qe/qe_epw/close.mod
include/qe/qe_epw/cumulant.mod
+include/qe/qe_epw/dvqhub.mod
include/qe/qe_epw/dvqpsi.mod
include/qe/qe_epw/ep_coarse.mod
include/qe/qe_epw/ep_constants.mod
+include/qe/qe_epw/epw_onemkl.mod
include/qe/qe_epw/exphonon.mod
include/qe/qe_epw/expolaron.mod
+include/qe/qe_epw/global_setups.mod
include/qe/qe_epw/global_var.mod
-include/qe/qe_epw/ifconstants.mod
include/qe/qe_epw/indabs.mod
include/qe/qe_epw/input.mod
include/qe/qe_epw/io.mod
@@ -221,6 +223,7 @@ include/qe/qe_epw/polaron.mod
include/qe/qe_epw/printing.mod
include/qe/qe_epw/pw2wan.mod
include/qe/qe_epw/qdabs.mod
+include/qe/qe_epw/qe_wrappers.mod
include/qe/qe_epw/screening.mod
include/qe/qe_epw/selfen.mod
include/qe/qe_epw/sparse_ir.mod
@@ -289,7 +292,6 @@ include/qe/qe_gww/input_gw.mod
include/qe/qe_gww/input_simple.mod
include/qe/qe_gww/input_simple_exc.mod
include/qe/qe_gww/input_simple_ip.mod
-include/qe/qe_gww/io_base_export.mod
include/qe/qe_gww/lanczos.mod
include/qe/qe_gww/mp_wave_parallel.mod
include/qe/qe_gww/para_gww.mod
@@ -313,6 +315,7 @@ include/qe/qe_kssolver_davidson/david_rci_m.mod
include/qe/qe_kssolver_davidson/ks_solver_interfaces.fh
include/qe/qe_lax/dspev_module.mod
include/qe/qe_lax/laxlib.fh
+include/qe/qe_lax/laxlib.mod
include/qe/qe_lax/laxlib_descriptor.mod
include/qe/qe_lax/laxlib_hi.fh
include/qe/qe_lax/laxlib_kinds.fh
@@ -326,14 +329,19 @@ include/qe/qe_lax/zhpev_module.mod
include/qe/qe_lr_modules/apply_dpot_mod.mod
include/qe/qe_lr_modules/control_lr.mod
include/qe/qe_lr_modules/coul_cut_2d_ph.mod
+include/qe/qe_lr_modules/dfpt_kernels.mod
include/qe/qe_lr_modules/dfpt_tetra_mod.mod
+include/qe/qe_lr_modules/dfpt_type.mod
include/qe/qe_lr_modules/dv_of_drho_lr.mod
include/qe/qe_lr_modules/dynamical.mod
include/qe/qe_lr_modules/efermi_shift.mod
include/qe/qe_lr_modules/eqv.mod
include/qe/qe_lr_modules/gc_lr.mod
+include/qe/qe_lr_modules/incdrhoscf_mod.mod
include/qe/qe_lr_modules/ldau_lr.mod
+include/qe/qe_lr_modules/localdos_mod.mod
include/qe/qe_lr_modules/lr_nc_mag.mod
+include/qe/qe_lr_modules/lr_restart.mod
include/qe/qe_lr_modules/lr_sym_mod.mod
include/qe/qe_lr_modules/lr_symm_base.mod
include/qe/qe_lr_modules/lr_two_chem.mod
@@ -460,7 +468,6 @@ include/qe/qe_modules/xml_io_rism.mod
include/qe/qe_neb/fcp_opt_routines.mod
include/qe/qe_neb/fcp_variables.mod
include/qe/qe_neb/gcscf_variables.mod
-include/qe/qe_neb/int_global_variables.mod
include/qe/qe_neb/path_base.mod
include/qe/qe_neb/path_formats.mod
include/qe/qe_neb/path_input_parameters_module.mod
@@ -474,8 +481,6 @@ include/qe/qe_neb/path_variables.mod
include/qe/qe_phonon_ph/aa.mod
include/qe/qe_phonon_ph/acfdtest.mod
include/qe/qe_phonon_ph/ahc.mod
-include/qe/qe_phonon_ph/alpha2f_routines.mod
-include/qe/qe_phonon_ph/alpha2f_vals.mod
include/qe/qe_phonon_ph/cgcom.mod
include/qe/qe_phonon_ph/cgconv.mod
include/qe/qe_phonon_ph/control_ph.mod
@@ -483,7 +488,6 @@ include/qe/qe_phonon_ph/cryst_ph.mod
include/qe/qe_phonon_ph/d2nsq_bare_module.mod
include/qe/qe_phonon_ph/dfile_autoname.mod
include/qe/qe_phonon_ph/dfile_star.mod
-include/qe/qe_phonon_ph/dfpt_kernels.mod
include/qe/qe_phonon_ph/dielectric.mod
include/qe/qe_phonon_ph/diffs.mod
include/qe/qe_phonon_ph/disp.mod
@@ -499,7 +503,6 @@ include/qe/qe_phonon_ph/flags.mod
include/qe/qe_phonon_ph/freq_ph.mod
include/qe/qe_phonon_ph/gamma_gamma.mod
include/qe/qe_phonon_ph/grid_irr_iq.mod
-include/qe/qe_phonon_ph/ifconstants.mod
include/qe/qe_phonon_ph/io_dyn_mat.mod
include/qe/qe_phonon_ph/ldau_ph.mod
include/qe/qe_phonon_ph/modes.mod
@@ -535,21 +538,13 @@ include/qe/qe_pioud/ring_variables.mod
include/qe/qe_pioud/trpmd_base.mod
include/qe/qe_pioud/trpmd_io_routines.mod
include/qe/qe_pp/adduscore.mod
-include/qe/qe_pp/atproj.mod
include/qe/qe_pp/chdens_module.mod
-include/qe/qe_pp/eps_writer.mod
-include/qe/qe_pp/fermi_proj_routines.mod
include/qe/qe_pp/fermisurfer_common.mod
include/qe/qe_pp/fft_interpolation_mod.mod
-include/qe/qe_pp/fs.mod
-include/qe/qe_pp/grid_module.mod
include/qe/qe_pp/paw_postproc.mod
-include/qe/qe_pp/paw_postproc_.mod
-include/qe/qe_pp/pp_module.mod
include/qe/qe_pp/projections.mod
include/qe/qe_pp/projections_ldos.mod
include/qe/qe_pp/read_proj.mod
-include/qe/qe_pp/smearing_mod.mod
include/qe/qe_pp/vasp_read_chgcar.mod
include/qe/qe_pp/vasp_xml.mod
include/qe/qe_pp/vdw_df_scale.mod
@@ -566,6 +561,7 @@ include/qe/qe_pw/cellmd.mod
include/qe/qe_pw/coul_cut_2d.mod
include/qe/qe_pw/d3hess_mod.mod
include/qe/qe_pw/dfunct.mod
+include/qe/qe_pw/diag_direct.mod
include/qe/qe_pw/dynamics_module.mod
include/qe/qe_pw/ener.mod
include/qe/qe_pw/environ_pw_module.mod
@@ -579,8 +575,10 @@ include/qe/qe_pw/esm_stres_mod.mod
include/qe/qe_pw/extfield.mod
include/qe/qe_pw/extrapolation.mod
include/qe/qe_pw/exx.mod
-include/qe/qe_pw/exx_band.mod
include/qe/qe_pw/exx_base.mod
+include/qe/qe_pw/exx_bp.mod
+include/qe/qe_pw/exx_bp_utils.mod
+include/qe/qe_pw/exx_std.mod
include/qe/qe_pw/fcp_dynamics.mod
include/qe/qe_pw/fcp_module.mod
include/qe/qe_pw/fcp_relaxation.mod
@@ -596,10 +594,12 @@ include/qe/qe_pw/loc_scdm.mod
include/qe/qe_pw/loc_scdm_k.mod
include/qe/qe_pw/lsda_mod.mod
include/qe/qe_pw/martyna_tuckerman.mod
+include/qe/qe_pw/mix.mod
include/qe/qe_pw/paw_exx.mod
include/qe/qe_pw/paw_init.mod
include/qe/qe_pw/paw_onecenter.mod
include/qe/qe_pw/paw_symmetry.mod
+include/qe/qe_pw/printpot_module.mod
include/qe/qe_pw/pw2blip.mod
include/qe/qe_pw/pw_interfaces.mod
include/qe/qe_pw/pw_restart_new.mod
@@ -623,16 +623,18 @@ include/qe/qe_pw/uspp_init.mod
include/qe/qe_pw/vlocal.mod
include/qe/qe_pw/wvfct.mod
include/qe/qe_pw/xdm_module.mod
-include/qe/qe_pwcond_exe/cb_cond.mod
-include/qe/qe_pwcond_exe/cond.mod
-include/qe/qe_pwcond_exe/cond_files.mod
-include/qe/qe_pwcond_exe/cond_restart.mod
-include/qe/qe_pwcond_exe/control_cond.mod
-include/qe/qe_pwcond_exe/eigen_cond.mod
-include/qe/qe_pwcond_exe/geomcell_cond.mod
-include/qe/qe_pwcond_exe/orbcell_cond.mod
-include/qe/qe_pwcond_exe/realus_scatt.mod
-include/qe/qe_pwcond_exe/scattnl_cond.mod
+include/qe/qe_qeheat/averages.mod
+include/qe/qe_qeheat/compute_charge_mod.mod
+include/qe/qe_qeheat/cpv_traj.mod
+include/qe/qe_qeheat/hartree_xc_mod.mod
+include/qe/qe_qeheat/init_us_3_mod.mod
+include/qe/qe_qeheat/ionic_mod.mod
+include/qe/qe_qeheat/kohn_sham_mod.mod
+include/qe/qe_qeheat/project_mod.mod
+include/qe/qe_qeheat/scf_result_mod.mod
+include/qe/qe_qeheat/test_h_psi.mod
+include/qe/qe_qeheat/traj_object.mod
+include/qe/qe_qeheat/zero_mod.mod
include/qe/qe_tddfpt/charg_resp.mod
include/qe/qe_tddfpt/environ_td_module.mod
include/qe/qe_tddfpt/linear_solvers.mod
@@ -661,7 +663,6 @@ include/qe/qe_wannier90/w90_berry.mod
include/qe/qe_wannier90/w90_boltzwann.mod
include/qe/qe_wannier90/w90_comms.mod
include/qe/qe_wannier90/w90_constants.mod
-include/qe/qe_wannier90/w90_conv.mod
include/qe/qe_wannier90/w90_disentangle.mod
include/qe/qe_wannier90/w90_dos.mod
include/qe/qe_wannier90/w90_geninterp.mod
@@ -694,7 +695,6 @@ include/qe/qe_xclib/exch_lda.mod
include/qe/qe_xclib/kind_l.mod
include/qe/qe_xclib/metagga.mod
include/qe/qe_xclib/qe_dft_list.mod
-include/qe/qe_xclib/qe_dft_refs.mod
include/qe/qe_xclib/qe_drivers_d_gga.mod
include/qe/qe_xclib/qe_drivers_d_lda_lsda.mod
include/qe/qe_xclib/qe_drivers_gga.mod
@@ -705,7 +705,6 @@ include/qe/qe_xclib/xclib_utils_and_para.mod
include/qe/qe_xml/atom.mod
include/qe/qe_xml/atwfc_mod.mod
include/qe/qe_xml/beta_mod.mod
-include/qe/qe_xml/casino_pp.mod
include/qe/qe_xml/cpmd_module.mod
include/qe/qe_xml/dom.mod
include/qe/qe_xml/fhi.mod
@@ -774,10 +773,12 @@ lib/libqe_gww_simplebse.a
lib/libqe_gww_simpleip.a
lib/libqe_hp.a
lib/libqe_kcw.a
+lib/libqe_kcwpp.a
lib/libqe_kssolver_cg.a
lib/libqe_kssolver_davidson.a
lib/libqe_kssolver_davidsonrci.a
lib/libqe_kssolver_dense.a
+lib/libqe_kssolver_direct.a
lib/libqe_kssolver_paro.a
lib/libqe_kssolver_rmmdiis.a
lib/libqe_lax.a
@@ -793,6 +794,7 @@ lib/libqe_phonon_phaux.a
lib/libqe_pioud.a
lib/libqe_pp.a
lib/libqe_pw.a
+lib/libqe_qeheat.a
lib/libqe_tddfpt.a
lib/libqe_upflib.a
lib/libqe_utilx.a
@@ -1086,4 +1088,3 @@ share/GUI/QE-modes/qe-modes/qe-mode.el
share/GUI/QE-modes/qe-modes/qe-modes.el
share/GUI/README
@dir include/qe/qe_device_lapack
-@dir include/qe/qe_qeheat_exe