diff options
Diffstat (limited to 'science/quantum-espresso')
| -rw-r--r-- | science/quantum-espresso/Makefile | 30 | ||||
| -rw-r--r-- | science/quantum-espresso/distinfo | 10 | ||||
| -rw-r--r-- | science/quantum-espresso/files/patch-CMakeLists.txt | 4 | ||||
| -rw-r--r-- | science/quantum-espresso/files/patch-environment__variables | 4 | ||||
| -rw-r--r-- | science/quantum-espresso/pkg-plist | 35 |
5 files changed, 54 insertions, 29 deletions
diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile index 9557826c3c85..90d7bb73b6ca 100644 --- a/science/quantum-espresso/Makefile +++ b/science/quantum-espresso/Makefile @@ -1,7 +1,6 @@ PORTNAME= quantum-espresso DISTVERSIONPREFIX= qe- -DISTVERSION= 7.4 -PORTREVISION= 1 +DISTVERSION= 7.5 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -13,24 +12,26 @@ WWW= https://www.quantum-espresso.org \ LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/License -BROKEN_aarch64= compilation fails: cannot find an intrinsic module named 'ieee_arithmetic', see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=278942 -BROKEN_armv6= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory -BROKEN_armv7= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory +ONLY_FOR_ARCHS= amd64 i386 +ONLY_FOR_ARCHS_REASON= requires the intrinsic module 'ieee_arithmetic' which is not available on other architectures +#BROKEN_aarch64= compilation fails: cannot find an intrinsic module named 'ieee_arithmetic', see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=278942 +#BROKEN_armv6= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory +#BROKEN_armv7= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory -BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ +#BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ libfftw3.so:math/fftw3 \ liblapack.so:math/lapack \ libopenblas.so:math/openblas -USES= cmake fortran python shebangfix +USES= cmake fortran localbase:ldflags python shebangfix GNU_CONFIGURE= yes USE_GITHUB= yes GH_ACCOUNT= QEF GH_PROJECT= q-e -GH_TUPLE= anharmonic:d3q:de47183:anharmonic_d3q/external/d3q \ +GH_TUPLE= anharmonic:d3q:6e5f978:anharmonic_d3q/external/d3q \ pietrodelugas:fox:3453648e6837658b747b895bb7bef4b1ed2eac40:pietrodelugas_fox/external/fox \ Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \ libmbd:libmbd:89a3cc1:libmbd_libmbd/external/mbd \ @@ -57,7 +58,7 @@ OPTIONS_DEFAULT= OPENMPI MPICH_USES= mpi:mpich -OPENMPI_USES= mpi:openmpi +OPENMPI_USES= mpi:mpich # SEGV with openmpi4 .include <bsd.port.pre.mk> @@ -80,13 +81,18 @@ post-install: @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x do-test: - @cd ${WRKSRC}/test-suite && ${GMAKE} run-tests + @cd ${WRKSRC}/test-suite && \ + ${GMAKE} ESPRESSO_BUILD=${BUILD_WRKSRC} ESPRESSO_PSEUDO=${WRKSRC}/pseudo run-tests run-examples: build .for c in PP PW PWCOND PHonon - @cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples + @cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} PSEUDO_DIR=/usr/local/share/quantum-espresso ./run_all_examples .endfor -# all tests fail, possibly due to wrong pseudo-potentials, see https://gitlab.com/QEF/q-e/-/issues/745 +# tests as of QE 7.5: 243 out of 247 tests passed (5 skipped, 4 unknown) + +# 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 +# ESPRESSO_PSEUDO is an env variable that can be set to point to a directory with pseudopotentials .include <bsd.port.post.mk> diff --git a/science/quantum-espresso/distinfo b/science/quantum-espresso/distinfo index 835b6e262ce3..bbe9a16b0148 100644 --- a/science/quantum-espresso/distinfo +++ b/science/quantum-espresso/distinfo @@ -1,8 +1,8 @@ -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 +TIMESTAMP = 1762823217 +SHA256 (QEF-q-e-qe-7.5_GH0.tar.gz) = 7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8 +SIZE (QEF-q-e-qe-7.5_GH0.tar.gz) = 72479566 +SHA256 (anharmonic-d3q-6e5f978_GH0.tar.gz) = f49158ed25709e82fcd793f9f56a1534b1130833937ec9e2236b7670b8d6eda6 +SIZE (anharmonic-d3q-6e5f978_GH0.tar.gz) = 24095924 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 diff --git a/science/quantum-espresso/files/patch-CMakeLists.txt b/science/quantum-espresso/files/patch-CMakeLists.txt index d315d0c9420b..40e483c19d13 100644 --- a/science/quantum-espresso/files/patch-CMakeLists.txt +++ b/science/quantum-espresso/files/patch-CMakeLists.txt @@ -1,6 +1,6 @@ ---- CMakeLists.txt.orig 2024-03-16 03:53:23 UTC +--- CMakeLists.txt.orig 2025-08-19 09:57:12 UTC +++ CMakeLists.txt -@@ -395,14 +395,14 @@ endif(QE_ENABLE_MPI) +@@ -415,14 +415,14 @@ endif(QE_ENABLE_MPI) ########################################################### # Git ########################################################### diff --git a/science/quantum-espresso/files/patch-environment__variables b/science/quantum-espresso/files/patch-environment__variables index afa3ad0d0e6d..e241b507051a 100644 --- a/science/quantum-espresso/files/patch-environment__variables +++ b/science/quantum-espresso/files/patch-environment__variables @@ -1,4 +1,4 @@ ---- environment_variables.orig 2024-02-29 10:18:05 UTC +--- environment_variables.orig 2025-08-19 09:57:12 UTC +++ environment_variables @@ -66,12 +66,16 @@ # For this reason, a plain "diff" of your results against the reference @@ -12,7 +12,7 @@ # $PREFIX is the root of the Quantum ESPRESSO source tree. BIN_DIR=$PREFIX/bin -PSEUDO_DIR=$PREFIX/pseudo -+PSEUDO_DIR=$PREFIX/share/quantum-espresso/pseudo ++PSEUDO_DIR=$PREFIX/share/quantum-espresso +ESPRESSO_PSEUDO=/tmp # Beware: everything in $TMP_DIR will be destroyed ! -TMP_DIR=$PREFIX/tempdir diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist index 00abbc0f54cb..8842a50352e7 100644 --- a/science/quantum-espresso/pkg-plist +++ b/science/quantum-espresso/pkg-plist @@ -53,11 +53,13 @@ bin/merge_wann.x bin/molecularnexafs.x bin/molecularpdos.x bin/neb.x +bin/nscf2supercond.x bin/open_grid.x bin/path_interpolation.x bin/pawplot.x bin/ph.x bin/phcg.x +bin/pioud.x bin/plan_avg.x bin/plotband.x bin/plotproj.x @@ -126,8 +128,8 @@ include/qe/qe_atomic/kli.mod include/qe/qe_atomic/ld1_parameters.mod include/qe/qe_atomic/ld1inc.mod include/qe/qe_atomic/paw_type.mod +include/qe/qe_couple/libqecouple.h include/qe/qe_cpv/betax.mod -include/qe/qe_cpv/cell_nose.mod include/qe/qe_cpv/cg_module.mod include/qe/qe_cpv/cg_sub.mod include/qe/qe_cpv/core.mod @@ -136,6 +138,7 @@ include/qe/qe_cpv/cp_electronic_mass.mod include/qe/qe_cpv/cp_interfaces.mod include/qe/qe_cpv/cp_main_variables.mod include/qe/qe_cpv/cp_restart_new.mod +include/qe/qe_cpv/cp_wavefunctions.mod include/qe/qe_cpv/dener.mod include/qe/qe_cpv/efcalc.mod include/qe/qe_cpv/efield_module.mod @@ -147,7 +150,6 @@ include/qe/qe_cpv/ensemble_dft.mod include/qe/qe_cpv/environ_cp_module.mod include/qe/qe_cpv/exx_module.mod include/qe/qe_cpv/input.mod -include/qe/qe_cpv/ions_nose.mod include/qe/qe_cpv/ions_positions.mod include/qe/qe_cpv/kohn_sham_states.mod include/qe/qe_cpv/ldau_cp.mod @@ -196,6 +198,8 @@ include/qe/qe_epw/cumulant.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/exphonon.mod +include/qe/qe_epw/expolaron.mod include/qe/qe_epw/global_var.mod include/qe/qe_epw/ifconstants.mod include/qe/qe_epw/indabs.mod @@ -212,6 +216,7 @@ include/qe/qe_epw/kfold.mod include/qe/qe_epw/longrange.mod include/qe/qe_epw/low_lvl.mod include/qe/qe_epw/parallelism.mod +include/qe/qe_epw/phph.mod include/qe/qe_epw/polaron.mod include/qe/qe_epw/printing.mod include/qe/qe_epw/pw2wan.mod @@ -227,7 +232,13 @@ 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/supercond_vertex.mod include/qe/qe_epw/symmetry.mod +include/qe/qe_epw/tdbe_common.mod +include/qe/qe_epw/tdbe_driver.mod +include/qe/qe_epw/tdbe_eph_common.mod +include/qe/qe_epw/tdbe_mod.mod +include/qe/qe_epw/tdbe_phph_common.mod include/qe/qe_epw/transport.mod include/qe/qe_epw/transport_legacy.mod include/qe/qe_epw/transport_mag.mod @@ -342,6 +353,7 @@ include/qe/qe_modules/bfgs_module.mod include/qe/qe_modules/bspline.mod include/qe/qe_modules/bz_form.mod include/qe/qe_modules/cell_base.mod +include/qe/qe_modules/cell_nose.mod include/qe/qe_modules/check_stop.mod include/qe/qe_modules/command_line_options.mod include/qe/qe_modules/constants.mod @@ -373,6 +385,7 @@ include/qe/qe_modules/io_files.mod include/qe/qe_modules/io_global.mod include/qe/qe_modules/io_rism_xml.mod include/qe/qe_modules/ions_base.mod +include/qe/qe_modules/ions_nose.mod include/qe/qe_modules/kinds.mod include/qe/qe_modules/lauefft.mod include/qe/qe_modules/libmbd_interface.mod @@ -470,6 +483,7 @@ 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 @@ -502,7 +516,6 @@ include/qe/qe_phonon_ph/ramanm.mod include/qe/qe_phonon_ph/recover_mod.mod include/qe/qe_phonon_ph/rigid.mod include/qe/qe_phonon_ph/save_ph.mod -include/qe/qe_phonon_ph/sym_def_module.mod include/qe/qe_phonon_ph/symmetry.mod include/qe/qe_phonon_ph/term_one_1_module.mod include/qe/qe_phonon_ph/term_one_module.mod @@ -511,6 +524,16 @@ include/qe/qe_phonon_ph/term_three_module.mod include/qe/qe_phonon_ph/units_ph.mod include/qe/qe_phonon_ph/write_hub.mod include/qe/qe_phonon_ph/yambo.mod +include/qe/qe_pioud/fcp_opt_routines.mod +include/qe/qe_pioud/fcp_variables.mod +include/qe/qe_pioud/pimd_variables.mod +include/qe/qe_pioud/random_pioud.mod +include/qe/qe_pioud/ring_formats.mod +include/qe/qe_pioud/ring_input_parameters_module.mod +include/qe/qe_pioud/ring_io_units_module.mod +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 @@ -543,7 +566,6 @@ 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/dfunct_gpum.mod include/qe/qe_pw/dynamics_module.mod include/qe/qe_pw/ener.mod include/qe/qe_pw/environ_pw_module.mod @@ -565,7 +587,6 @@ include/qe/qe_pw/fcp_relaxation.mod include/qe/qe_pw/fixed_occ.mod include/qe/qe_pw/force_mod.mod include/qe/qe_pw/g_psi_mod.mod -include/qe/qe_pw/g_psi_mod_gpum.mod include/qe/qe_pw/gcscf_module.mod include/qe/qe_pw/io_rho_xml.mod include/qe/qe_pw/klist.mod @@ -615,7 +636,6 @@ include/qe/qe_pwcond_exe/scattnl_cond.mod include/qe/qe_tddfpt/charg_resp.mod include/qe/qe_tddfpt/environ_td_module.mod include/qe/qe_tddfpt/linear_solvers.mod -include/qe/qe_tddfpt/lr_dav_debug.mod include/qe/qe_tddfpt/lr_dav_routines.mod include/qe/qe_tddfpt/lr_dav_variables.mod include/qe/qe_tddfpt/lr_exx_kernel.mod @@ -759,7 +779,6 @@ lib/libqe_kssolver_davidson.a lib/libqe_kssolver_davidsonrci.a lib/libqe_kssolver_dense.a lib/libqe_kssolver_paro.a -lib/libqe_kssolver_ppcg.a lib/libqe_kssolver_rmmdiis.a lib/libqe_lax.a lib/libqe_libbeef.a @@ -771,6 +790,7 @@ lib/libqe_phonon_fd.a lib/libqe_phonon_gamma.a lib/libqe_phonon_ph.a lib/libqe_phonon_phaux.a +lib/libqe_pioud.a lib/libqe_pp.a lib/libqe_pw.a lib/libqe_tddfpt.a @@ -1065,6 +1085,5 @@ share/GUI/QE-modes/qe-modes/qe-funcs.el 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_couple @dir include/qe/qe_device_lapack @dir include/qe/qe_qeheat_exe |