git: 7711dc42972c - main - science/quantum-espresso: update 7.3.1 → 7.4
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Date: Mon, 27 Jan 2025 04:00:17 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=7711dc42972cb50a7fd7c36dfdd30a5a6aacf0e2
commit 7711dc42972cb50a7fd7c36dfdd30a5a6aacf0e2
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2025-01-27 03:59:51 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2025-01-27 03:59:51 +0000
science/quantum-espresso: update 7.3.1 → 7.4
---
science/quantum-espresso/Makefile | 26 +++---
science/quantum-espresso/distinfo | 18 ++--
.../files/patch-cmake_GNUFortranCompiler.cmake | 6 +-
.../patch-external_mbd_cmake_libMBDVersion.cmake | 19 +++++
science/quantum-espresso/pkg-plist | 97 +++++++++++++---------
5 files changed, 103 insertions(+), 63 deletions(-)
diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile
index 9099007c72ec..61c3ead87a3b 100644
--- a/science/quantum-espresso/Makefile
+++ b/science/quantum-espresso/Makefile
@@ -1,12 +1,13 @@
PORTNAME= quantum-espresso
DISTVERSIONPREFIX= qe-
-DISTVERSION= 7.3.1
-PORTREVISION= 3
+DISTVERSION= 7.4
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Package for research in electronic structure, simulation, optimization
-WWW= https://www.quantum-espresso.org/
+WWW= https://www.quantum-espresso.org \
+ https://gitlab.com/QEF/q-e \
+ https://github.com/QEF/q-e
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/License
@@ -28,16 +29,15 @@ GNU_CONFIGURE= yes
USE_GITHUB= yes
GH_ACCOUNT= QEF
GH_PROJECT= q-e
-GH_TUPLE= anharmonic:d3q:87685245bc5bc14f226fc18e5126305501b368e8:anharmonic_d3q/external/d3q \
- pietrodelugas:fox:3453648e6837658b747b895bb7bef4b1ed2eac40:pietrodelugas_fox/external/fox \
- Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \
- libmbd:libmbd:82005cbb65bdf5d32ca021848eec8f19da956a77:libmbd_libmbd/external/mbd \
- QMCPACK:pw2qmcpack:f72ab25fa4ea755c1b4b230ae8074b47d5509c70:QMCPACK_pw2qmcpack/external/pw2qmcpack \
- dceresoli:qe-gipaw:75b01b694c9ba4df55d294cacc27cf28591b2161:dceresoli_qe_gipaw/external/qe-gipaw \
- wannier-developers:wannier90:1d6b187374a2d50b509e5e79e2cab01a79ff7ce1:wannier_developers_wannier90/external/wannier90
+GH_TUPLE= anharmonic:d3q:de47183:anharmonic_d3q/external/d3q \
+ pietrodelugas:fox:3453648e6837658b747b895bb7bef4b1ed2eac40:pietrodelugas_fox/external/fox \
+ Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \
+ libmbd:libmbd:89a3cc1:libmbd_libmbd/external/mbd \
+ QMCPACK:pw2qmcpack:f72ab25fa4ea755c1b4b230ae8074b47d5509c70:QMCPACK_pw2qmcpack/external/pw2qmcpack \
+ dceresoli:qe-gipaw:490046d:dceresoli_qe_gipaw/external/qe-gipaw \
+ wannier-developers:wannier90:1d6b187374a2d50b509e5e79e2cab01a79ff7ce1:wannier_developers_wannier90/external/wannier90
USE_GITLAB= nodefault
GL_TUPLE= max-centre/components:devicexlib:a6b89ef:devxlib/external/devxlib
-
SHEBANG_FILES= configure
SHEBANG_GLOB= *.sh *.py
@@ -79,11 +79,13 @@ post-install:
@${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x
do-test:
- cd ${WRKSRC}/test-suite && ${GMAKE} run-tests
+ @cd ${WRKSRC}/test-suite && ${GMAKE} run-tests
run-examples: build
.for c in PP PW PWCOND PHonon
@cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples
.endfor
+# all tests fail, possibly due to wrong pseudo-potentials, see https://gitlab.com/QEF/q-e/-/issues/745
+
.include <bsd.port.post.mk>
diff --git a/science/quantum-espresso/distinfo b/science/quantum-espresso/distinfo
index aa23b08587fd..835b6e262ce3 100644
--- a/science/quantum-espresso/distinfo
+++ b/science/quantum-espresso/distinfo
@@ -1,18 +1,18 @@
-TIMESTAMP = 1710561876
-SHA256 (QEF-q-e-qe-7.3.1_GH0.tar.gz) = 2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844
-SIZE (QEF-q-e-qe-7.3.1_GH0.tar.gz) = 70939217
-SHA256 (anharmonic-d3q-87685245bc5bc14f226fc18e5126305501b368e8_GH0.tar.gz) = 570f4f615a81ff4f7eb23dbe4677d33398ebbf33ae10ae86401424df73b34835
-SIZE (anharmonic-d3q-87685245bc5bc14f226fc18e5126305501b368e8_GH0.tar.gz) = 14356192
+TIMESTAMP = 1737938704
+SHA256 (QEF-q-e-qe-7.4_GH0.tar.gz) = b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104
+SIZE (QEF-q-e-qe-7.4_GH0.tar.gz) = 71424988
+SHA256 (anharmonic-d3q-de47183_GH0.tar.gz) = 36477748aa9a445d465974e7ba8e3e2e09c9fac7b2114c24cc768fa72510e807
+SIZE (anharmonic-d3q-de47183_GH0.tar.gz) = 24080083
SHA256 (pietrodelugas-fox-3453648e6837658b747b895bb7bef4b1ed2eac40_GH0.tar.gz) = 107b1d58eb6a0a730c98520a8f99a6459b2a0e06b06f4b037abf358b29d50df1
SIZE (pietrodelugas-fox-3453648e6837658b747b895bb7bef4b1ed2eac40_GH0.tar.gz) = 988789
SHA256 (Reference-LAPACK-lapack-12d825396fcef1e0a1b27be9f119f9e554621e55_GH0.tar.gz) = 2ae8b6eb09e9c1d3b5d66bb778a5a5119af13575bb7fd8016f5cabb319253257
SIZE (Reference-LAPACK-lapack-12d825396fcef1e0a1b27be9f119f9e554621e55_GH0.tar.gz) = 7489950
-SHA256 (libmbd-libmbd-82005cbb65bdf5d32ca021848eec8f19da956a77_GH0.tar.gz) = 31a470f55a0c74857df1cfa1bdf915ef9e389b0f86796cae92bd74824e27d4d7
-SIZE (libmbd-libmbd-82005cbb65bdf5d32ca021848eec8f19da956a77_GH0.tar.gz) = 85408
+SHA256 (libmbd-libmbd-89a3cc1_GH0.tar.gz) = b9237b7db345b9454af3d7b7927790ff7d7740e4c2bdbfebd8978e734429abe7
+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-75b01b694c9ba4df55d294cacc27cf28591b2161_GH0.tar.gz) = 1e269ca4ee3718ef18a24534fab43003de4c2128b6b90f8552c2ecbc7f1ef635
-SIZE (dceresoli-qe-gipaw-75b01b694c9ba4df55d294cacc27cf28591b2161_GH0.tar.gz) = 5858965
+SHA256 (dceresoli-qe-gipaw-490046d_GH0.tar.gz) = a26773412a3fbc1776ad6786634767b8e2ded411612ae0bd30378fb6fd837f75
+SIZE (dceresoli-qe-gipaw-490046d_GH0.tar.gz) = 6255018
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 4062ba6f5a3c..c94fcb1f8279 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 2024-02-29 10:18:05 UTC
+--- cmake/GNUFortranCompiler.cmake.orig 2024-10-21 12:38:43 UTC
+++ cmake/GNUFortranCompiler.cmake
@@ -29,7 +29,7 @@ else()
target_link_options(qe_openmp_fortran INTERFACE "$<$<LINK_LANGUAGE:Fortran>:${OpenMP_Fortran_FLAGS}>")
else()
-- target_compile_options(qe_openmp_fortran INTERFACE "-foffload=disable")
-+ target_compile_options(qe_openmp_fortran INTERFACE "--offload=disable")
+- target_compile_options(qe_openmp_fortran INTERFACE "$<$<COMPILE_LANGUAGE:Fortran>:-foffload=disable>")
++ target_compile_options(qe_openmp_fortran INTERFACE "$<$<COMPILE_LANGUAGE:Fortran>:--offload=disable>")
endif()
############################################################
diff --git a/science/quantum-espresso/files/patch-external_mbd_cmake_libMBDVersion.cmake b/science/quantum-espresso/files/patch-external_mbd_cmake_libMBDVersion.cmake
new file mode 100644
index 000000000000..5ea766487ced
--- /dev/null
+++ b/science/quantum-espresso/files/patch-external_mbd_cmake_libMBDVersion.cmake
@@ -0,0 +1,19 @@
+--- external/mbd/cmake/libMBDVersion.cmake.orig 2025-01-27 00:55:20 UTC
++++ external/mbd/cmake/libMBDVersion.cmake
+@@ -22,13 +22,15 @@ elseif(EXISTS "${CMAKE_CURRENT_SOURCE_DIR}/cmake/libMB
+ message(STATUS "Setting version tag to ${VERSION_TAG} from Git")
+ elseif(EXISTS "${CMAKE_CURRENT_SOURCE_DIR}/cmake/libMBDVersionTag.cmake")
+ include(libMBDVersionTag)
+-else()
++elseif(FALSE)
+ message(FATAL_ERROR
+ "Not in a Git repository and version tag is missing, you most likely "
+ "attempt to install from a copy of the source tree. Obtain the source "
+ "distribution (libmbd-<version>.tar.gz) from a Github release page "
+ "instead.")
+ endif()
++
++set(VERSION_TAG "1.0.0")
+
+ set(PROJECT_VERSION ${VERSION_TAG})
+
diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist
index b77c5445d589..00abbc0f54cb 100644
--- a/science/quantum-espresso/pkg-plist
+++ b/science/quantum-espresso/pkg-plist
@@ -49,6 +49,7 @@ bin/ld1.x
bin/manycp.x
bin/matdyn.x
bin/memory_pw4gww.x
+bin/merge_wann.x
bin/molecularnexafs.x
bin/molecularpdos.x
bin/neb.x
@@ -99,8 +100,27 @@ bin/wannier_plot.x
bin/wfck2r.x
bin/wfdd.x
bin/xspectra.x
-include/mbd.h
-include/mbd.mod
+include/mbd/mbd.mod
+include/mbd/mbd_constants.mod
+include/mbd/mbd_coulomb.mod
+include/mbd/mbd_damping.mod
+include/mbd/mbd_defaults.mod
+include/mbd/mbd_density.mod
+include/mbd/mbd_dipole.mod
+include/mbd/mbd_formulas.mod
+include/mbd/mbd_geom.mod
+include/mbd/mbd_gradients.mod
+include/mbd/mbd_hamiltonian.mod
+include/mbd/mbd_lapack.mod
+include/mbd/mbd_linalg.mod
+include/mbd/mbd_matrix.mod
+include/mbd/mbd_methods.mod
+include/mbd/mbd_rpa.mod
+include/mbd/mbd_scs.mod
+include/mbd/mbd_ts.mod
+include/mbd/mbd_utils.mod
+include/mbd/mbd_vdw_param.mod
+include/mbd/mbd_version.mod
include/qe/qe_atomic/atomic_paw.mod
include/qe/qe_atomic/kli.mod
include/qe/qe_atomic/ld1_parameters.mod
@@ -169,56 +189,55 @@ include/qe/qe_dftd3/dftd3_core.mod
include/qe/qe_dftd3/dftd3_pars.mod
include/qe/qe_dftd3/dftd3_qe.mod
include/qe/qe_dftd3/dftd3_sizes.mod
-include/qe/qe_epw/bfield.mod
-include/qe/qe_epw/bloch2wan.mod
-include/qe/qe_epw/close_epw.mod
-include/qe/qe_epw/constants_epw.mod
-include/qe/qe_epw/control_epw.mod
-include/qe/qe_epw/cum_mod.mod
-include/qe/qe_epw/division.mod
+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/dvqpsi.mod
-include/qe/qe_epw/eliashberg_common.mod
-include/qe/qe_epw/eliashberg_common_aniso.mod
-include/qe/qe_epw/eliashberg_common_iso.mod
-include/qe/qe_epw/eliashbergcom.mod
-include/qe/qe_epw/elph2.mod
-include/qe/qe_epw/epw_stop.mod
-include/qe/qe_epw/epwcom.mod
-include/qe/qe_epw/grid.mod
+include/qe/qe_epw/ep_coarse.mod
+include/qe/qe_epw/ep_constants.mod
+include/qe/qe_epw/global_var.mod
include/qe/qe_epw/ifconstants.mod
include/qe/qe_epw/indabs.mod
-include/qe/qe_epw/io_eliashberg.mod
-include/qe/qe_epw/io_epw.mod
+include/qe/qe_epw/input.mod
+include/qe/qe_epw/io.mod
+include/qe/qe_epw/io_ahc.mod
include/qe/qe_epw/io_indabs.mod
include/qe/qe_epw/io_selfen.mod
+include/qe/qe_epw/io_sparse_ir.mod
+include/qe/qe_epw/io_supercond.mod
include/qe/qe_epw/io_transport.mod
include/qe/qe_epw/io_var.mod
include/qe/qe_epw/kfold.mod
-include/qe/qe_epw/klist_epw.mod
+include/qe/qe_epw/longrange.mod
include/qe/qe_epw/low_lvl.mod
-include/qe/qe_epw/output_epw.mod
+include/qe/qe_epw/parallelism.mod
include/qe/qe_epw/polaron.mod
-include/qe/qe_epw/poolgathering.mod
include/qe/qe_epw/printing.mod
-include/qe/qe_epw/pw2wan2epw.mod
+include/qe/qe_epw/pw2wan.mod
include/qe/qe_epw/qdabs.mod
-include/qe/qe_epw/read_ahc_files.mod
-include/qe/qe_epw/rigid_epw.mod
-include/qe/qe_epw/rotate.mod
-include/qe/qe_epw/rotate_wavefunction.mod
+include/qe/qe_epw/screening.mod
include/qe/qe_epw/selfen.mod
-include/qe/qe_epw/selfen_ahc.mod
-include/qe/qe_epw/spectral_func.mod
+include/qe/qe_epw/sparse_ir.mod
+include/qe/qe_epw/spectral.mod
+include/qe/qe_epw/stop.mod
include/qe/qe_epw/supercond.mod
include/qe/qe_epw/supercond_aniso.mod
+include/qe/qe_epw/supercond_common.mod
+include/qe/qe_epw/supercond_coul.mod
+include/qe/qe_epw/supercond_driver.mod
include/qe/qe_epw/supercond_iso.mod
+include/qe/qe_epw/symmetry.mod
include/qe/qe_epw/transport.mod
-include/qe/qe_epw/transport_iter.mod
+include/qe/qe_epw/transport_legacy.mod
+include/qe/qe_epw/transport_mag.mod
include/qe/qe_epw/utilities.mod
-include/qe/qe_epw/wan2bloch.mod
-include/qe/qe_epw/wannierepw.mod
+include/qe/qe_epw/wann_common.mod
+include/qe/qe_epw/wannier.mod
+include/qe/qe_epw/wannier2bloch.mod
+include/qe/qe_epw/wannier2bloch_opt.mod
include/qe/qe_epw/wannierization.mod
-include/qe/qe_epw/wfpt_mod.mod
+include/qe/qe_epw/wfpt.mod
include/qe/qe_epw/wigner.mod
include/qe/qe_fftx/fft_ggen.mod
include/qe/qe_fftx/fft_helper_subroutines.mod
@@ -273,7 +292,6 @@ include/qe/qe_gww/tetra_ip.mod
include/qe/qe_gww/times_gw.mod
include/qe/qe_gww/transitions.mod
include/qe/qe_gww/w_divergence.mod
-include/qe/qe_hp/hp_nc_mag_aux.mod
include/qe/qe_hp/ldau_hp.mod
include/qe/qe_kcw/control_kcw.mod
include/qe/qe_kcw/coulomb.mod
@@ -304,8 +322,10 @@ 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/ldau_lr.mod
+include/qe/qe_lr_modules/lr_nc_mag.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
include/qe/qe_lr_modules/lrus.mod
include/qe/qe_lr_modules/ph_rvv10.mod
include/qe/qe_lr_modules/ph_vdw_df.mod
@@ -314,6 +334,7 @@ include/qe/qe_lr_modules/qpoint_aux.mod
include/qe/qe_lr_modules/response_kernels.mod
include/qe/qe_lr_modules/units_lr.mod
include/qe/qe_modules/additional_kpoints.mod
+include/qe/qe_modules/atomic_wfc_mod.mod
include/qe/qe_modules/autopilot.mod
include/qe/qe_modules/basic_algebra_routines.mod
include/qe/qe_modules/becmod.mod
@@ -419,7 +440,6 @@ include/qe/qe_modules/wannier_gw.mod
include/qe/qe_modules/wannier_new.mod
include/qe/qe_modules/wave_gauge.mod
include/qe/qe_modules/wavefunctions.mod
-include/qe/qe_modules/wavefunctions_gpum.mod
include/qe/qe_modules/ws_base.mod
include/qe/qe_modules/wy_pos.mod
include/qe/qe_modules/wyckoff.mod
@@ -470,7 +490,6 @@ include/qe/qe_phonon_ph/io_dyn_mat.mod
include/qe/qe_phonon_ph/ldau_ph.mod
include/qe/qe_phonon_ph/modes.mod
include/qe/qe_phonon_ph/modes1.mod
-include/qe/qe_phonon_ph/nc_mag_aux.mod
include/qe/qe_phonon_ph/nlcc_ph.mod
include/qe/qe_phonon_ph/output.mod
include/qe/qe_phonon_ph/partial.mod
@@ -571,10 +590,10 @@ include/qe/qe_pw/realus.mod
include/qe/qe_pw/relax.mod
include/qe/qe_pw/rism_module.mod
include/qe/qe_pw/scf.mod
-include/qe/qe_pw/scf_gpum.mod
include/qe/qe_pw/sci_mod.mod
include/qe/qe_pw/sic_mod.mod
include/qe/qe_pw/start_k.mod
+include/qe/qe_pw/starting_scf.mod
include/qe/qe_pw/symm_base.mod
include/qe/qe_pw/symme.mod
include/qe/qe_pw/two_chem.mod
@@ -582,7 +601,6 @@ include/qe/qe_pw/us_exx.mod
include/qe/qe_pw/uspp_init.mod
include/qe/qe_pw/vlocal.mod
include/qe/qe_pw/wvfct.mod
-include/qe/qe_pw/wvfct_gpum.mod
include/qe/qe_pw/xdm_module.mod
include/qe/qe_pwcond_exe/cb_cond.mod
include/qe/qe_pwcond_exe/cond.mod
@@ -665,6 +683,7 @@ include/qe/qe_xclib/qe_drivers_mgga.mod
include/qe/qe_xclib/xc_lib.mod
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
@@ -694,7 +713,6 @@ include/qe/qe_xml/upf_spinorb.mod
include/qe/qe_xml/upf_to_internal.mod
include/qe/qe_xml/upf_utils.mod
include/qe/qe_xml/uspp.mod
-include/qe/qe_xml/uspp_data.mod
include/qe/qe_xml/uspp_param.mod
include/qe/qe_xml/vloc_mod.mod
include/qe/qe_xml/write_upf_new.mod
@@ -725,6 +743,7 @@ lib/libqe_devxlib.a
lib/libqe_dftd3.a
lib/libqe_epw.a
lib/libqe_fftx.a
+lib/libqe_fftx_c.a
lib/libqe_gww.a
lib/libqe_gww_bse.a
lib/libqe_gww_head.a