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Sat, 16 Mar 2024 08:05:37 GMT (envelope-from git) Date: Sat, 16 Mar 2024 08:05:37 GMT Message-Id: <202403160805.42G85bhk036612@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: d9c009973f61 - main - science/quantum-espresso: update 6.7.0 =?utf-8?Q?=E2=86=92?= 7.3.1 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: d9c009973f61a03688f1436c37d61b30f0971f00 Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=d9c009973f61a03688f1436c37d61b30f0971f00 commit d9c009973f61a03688f1436c37d61b30f0971f00 Author: Yuri Victorovich AuthorDate: 2024-03-16 07:40:45 +0000 Commit: Yuri Victorovich CommitDate: 2024-03-16 08:05:35 +0000 science/quantum-espresso: update 6.7.0 → 7.3.1 --- science/quantum-espresso/Makefile | 61 +- science/quantum-espresso/distinfo | 22 +- .../quantum-espresso/files/patch-CMakeLists.txt | 25 + science/quantum-espresso/files/patch-Makefile | 16 - science/quantum-espresso/files/patch-clib_stack.c | 12 - .../files/patch-cmake_GNUFortranCompiler.cmake | 11 + .../files/patch-cmake_qeHelpers.cmake | 12 + .../files/patch-environment__variables | 27 +- .../files/patch-install_extlibs__makefile | 15 - science/quantum-espresso/pkg-plist | 983 ++++++++++++++++++++- 10 files changed, 1099 insertions(+), 85 deletions(-) diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile index 6ae410269510..b289745df57d 100644 --- a/science/quantum-espresso/Makefile +++ b/science/quantum-espresso/Makefile @@ -1,7 +1,6 @@ PORTNAME= quantum-espresso DISTVERSIONPREFIX= qe- -DISTVERSION= 6.7.0 -PORTREVISION= 3 +DISTVERSION= 7.3.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -16,23 +15,46 @@ BROKEN_armv7= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ bash:shells/bash -LIB_DEPENDS= libmpich.so:net/mpich \ - libblas.so:math/blas \ - liblapack.so:math/lapack +LIB_DEPENDS= libblas.so:math/blas \ + libfftw3.so:math/fftw3 \ + liblapack.so:math/lapack \ + libopenblas.so:math/openblas -USES= fortran gmake python shebangfix -SHEBANG_FILES= configure +USES= cmake fortran python shebangfix 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 +USE_GITLAB= nodefault +GL_TUPLE= max-centre/components:devicexlib:a6b89ef:devxlib/external/devxlib + + +SHEBANG_FILES= configure +SHEBANG_GLOB= *.sh *.py + +#MAKE_ARGS= TOPDIR=${WRKSRC} +#BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT} +FFLAGS+= ${MPI_CFLAGS} +LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm \ + ${MPI_LIBS} -MAKE_ARGS= TOPDIR=${WRKSRC} -BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT} -FFLAGS+= -x f95-cpp-input -LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm +BINARY_ALIAS= git=false wget=false curl=false -MAKE_JOBS_UNSAFE= yes # https://github.com/QEF/q-e/issues/9 +OPTIONS_SINGLE= MPI +OPTIONS_SINGLE_MPI= MPICH OPENMPI +OPTIONS_DEFAULT= OPENMPI + +MPICH_USES= mpi:mpich + +OPENMPI_USES= mpi:openmpi .include @@ -41,20 +63,17 @@ FFLAGS+= -fallow-argument-mismatch # workaround for https://github.com/QEF/q-e/i . endif post-extract: - @${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz + @${RM} \ + ${WRKSRC}/archive/lapack-3.6.1.tgz \ + ${WRKSRC}/PP/src/bgw2pw.f90.orig @cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude -pre-build: - @${REINPLACE_CMD} -i '' -e ' \ - s|$$(CPP) $$(CPPFLAGS)|$$(CPP) -P -traditional $$(CPPFLAGS)| ; \ - s|LD *=.*|LD=${CC}| ; \ - s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${LOCALBASE}/lib -llapack| ; \ - s|BLAS_LIBS *=.*|BLAS_LIBS=-L${LOCALBASE}/lib -lblas|' \ - ${WRKSRC}/make.inc - post-install: @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x +do-test: + 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 diff --git a/science/quantum-espresso/distinfo b/science/quantum-espresso/distinfo index 1001f57d0ee6..aa23b08587fd 100644 --- a/science/quantum-espresso/distinfo +++ b/science/quantum-espresso/distinfo @@ -1,3 +1,19 @@ -TIMESTAMP = 1607020633 -SHA256 (QEF-q-e-qe-6.7.0_GH0.tar.gz) = 11364f931894555f296f176ca91757f9a8d510f8e5264ced60e82e11c6de725f -SIZE (QEF-q-e-qe-6.7.0_GH0.tar.gz) = 99527132 +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 +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 (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 (wannier-developers-wannier90-1d6b187374a2d50b509e5e79e2cab01a79ff7ce1_GH0.tar.gz) = e5936d20c4e19f458335a53a1ec94ac993e54b09ee0e44b3184ac13c0f2758ad +SIZE (wannier-developers-wannier90-1d6b187374a2d50b509e5e79e2cab01a79ff7ce1_GH0.tar.gz) = 101226267 +SHA256 (devicexlib-a6b89ef.tar.bz2) = e285f5e4c299d4a46832cc35b7b99b7fe45f10832d4c36c463f38bb279304a86 +SIZE (devicexlib-a6b89ef.tar.bz2) = 5315051 diff --git a/science/quantum-espresso/files/patch-CMakeLists.txt b/science/quantum-espresso/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..d315d0c9420b --- /dev/null +++ b/science/quantum-espresso/files/patch-CMakeLists.txt @@ -0,0 +1,25 @@ +--- CMakeLists.txt.orig 2024-03-16 03:53:23 UTC ++++ CMakeLists.txt +@@ -395,14 +395,14 @@ endif(QE_ENABLE_MPI) + ########################################################### + # Git + ########################################################### +-find_package(Git 2.13 REQUIRED) +-if(EXISTS ${qe_SOURCE_DIR}/.git) +- message(STATUS "Source files are cloned from a git repository.") +- set(IS_GIT_PROJECT 1) +- include(GitInfo) +-else() +- message(STATUS "Source files are not cloned from a git repository.") +-endif() ++#find_package(Git 2.13 REQUIRED) ++#if(EXISTS ${qe_SOURCE_DIR}/.git) ++# message(STATUS "Source files are cloned from a git repository.") ++# set(IS_GIT_PROJECT 1) ++# include(GitInfo) ++#else() ++# message(STATUS "Source files are not cloned from a git repository.") ++#endif() + + ########################################################### + # Lapack diff --git a/science/quantum-espresso/files/patch-Makefile b/science/quantum-espresso/files/patch-Makefile deleted file mode 100644 index e66e268f3dbb..000000000000 --- a/science/quantum-espresso/files/patch-Makefile +++ /dev/null @@ -1,16 +0,0 @@ ---- Makefile.orig 2019-03-06 02:33:55 UTC -+++ Makefile -@@ -296,10 +296,10 @@ links : bindir - ############################################################# - - install : -- mkdir -p $(PREFIX)/bin ; \ -+ mkdir -p $(DESTDIR)$(PREFIX)/bin ; \ - for x in `find * ! -path "test-suite/*" -name *.x -type f` ; do \ -- cp -v $$x $(PREFIX)/bin/ ; done -- @echo -e '\nQuantum ESPRESSO binaries are installed in $(PREFIX)/bin\n' -+ cp -v $$x $(DESTDIR)$(PREFIX)/bin/ ; done -+ @echo -e '\nQuantum ESPRESSO binaries are installed in $(DESTDIR)$(PREFIX)/bin\n' - - ######################################################### - # Run test-suite for numerical regression testing diff --git a/science/quantum-espresso/files/patch-clib_stack.c b/science/quantum-espresso/files/patch-clib_stack.c deleted file mode 100644 index a6fcf7db9c19..000000000000 --- a/science/quantum-espresso/files/patch-clib_stack.c +++ /dev/null @@ -1,12 +0,0 @@ ---- clib/stack.c.orig 2018-07-18 19:43:55 UTC -+++ clib/stack.c -@@ -11,6 +11,9 @@ - - #if !defined(__WIN32) - #include -+#if defined(__FreeBSD__) -+#include -+#endif - - void remove_stack_limit_(void) { - diff --git a/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake b/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake new file mode 100644 index 000000000000..4062ba6f5a3c --- /dev/null +++ b/science/quantum-espresso/files/patch-cmake_GNUFortranCompiler.cmake @@ -0,0 +1,11 @@ +--- cmake/GNUFortranCompiler.cmake.orig 2024-02-29 10:18:05 UTC ++++ cmake/GNUFortranCompiler.cmake +@@ -29,7 +29,7 @@ else() + + target_link_options(qe_openmp_fortran INTERFACE "$<$:${OpenMP_Fortran_FLAGS}>") + else() +- target_compile_options(qe_openmp_fortran INTERFACE "-foffload=disable") ++ target_compile_options(qe_openmp_fortran INTERFACE "--offload=disable") + endif() + + ############################################################ diff --git a/science/quantum-espresso/files/patch-cmake_qeHelpers.cmake b/science/quantum-espresso/files/patch-cmake_qeHelpers.cmake new file mode 100644 index 000000000000..ddfda0524156 --- /dev/null +++ b/science/quantum-espresso/files/patch-cmake_qeHelpers.cmake @@ -0,0 +1,12 @@ +- workaround for https://gitlab.com/QEF/q-e/-/issues/668 + +--- cmake/qeHelpers.cmake.orig 2024-03-16 03:55:17 UTC ++++ cmake/qeHelpers.cmake +@@ -96,6 +96,7 @@ function(qe_git_submodule_update PATH) + endfunction(_qe_add_cuda_link_flags) + + function(qe_git_submodule_update PATH) ++ return() + # validate submodule_commit_hash_records against git database + get_filename_component(SUBMODULE_NAME ${PATH} NAME) + get_filename_component(SUBMODULE_UPPER_DIR ${PATH} DIRECTORY) diff --git a/science/quantum-espresso/files/patch-environment__variables b/science/quantum-espresso/files/patch-environment__variables index ef6a6e1fac27..afa3ad0d0e6d 100644 --- a/science/quantum-espresso/files/patch-environment__variables +++ b/science/quantum-espresso/files/patch-environment__variables @@ -1,38 +1,31 @@ ---- environment_variables.orig 2018-07-04 09:14:20 UTC +--- environment_variables.orig 2024-02-29 10:18:05 UTC +++ environment_variables -@@ -17,11 +17,14 @@ export LC_ALL - - # The following should be good for most cases +@@ -66,12 +66,16 @@ + # For this reason, a plain "diff" of your results against the reference + # data may not work and human inspection of the results may be needed. -PREFIX=`cd ../../.. ; pwd` +if [ -z "$PREFIX" ]; then + echo "Please set the PREFIX environment variable" + exit 1 +fi + # $PREFIX is the root of the Quantum ESPRESSO source tree. BIN_DIR=$PREFIX/bin -PSEUDO_DIR=$PREFIX/pseudo +PSEUDO_DIR=$PREFIX/share/quantum-espresso/pseudo ++ESPRESSO_PSEUDO=/tmp # Beware: everything in $TMP_DIR will be destroyed ! -TMP_DIR=$PREFIX/tempdir +TMP_DIR=/tmp - # There should be no need to change anything below this line - -@@ -57,7 +60,7 @@ fi - # parallelism, do not run on too many processors - PARA_PREFIX=" " --PARA_PREFIX="mpirun -np 4" -+#PARA_PREFIX="mpirun -np 4" - # - # available flags: - # -ni n number of images (or -nimage) -@@ -68,7 +71,7 @@ PARA_PREFIX="mpirun -np 4" + # PARA_PREFIX="mpirun -np 4" +@@ -85,7 +89,7 @@ PARA_PREFIX=" " # -nd n number of processors for linear algebra # (or -ndiag, -northo) - # + -PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 " +#PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 " - # + # The following variables are used for image parallelization of PHonon # (see example in PHonon/examples/Image_example) diff --git a/science/quantum-espresso/files/patch-install_extlibs__makefile b/science/quantum-espresso/files/patch-install_extlibs__makefile deleted file mode 100644 index 5154137a4bf7..000000000000 --- a/science/quantum-espresso/files/patch-install_extlibs__makefile +++ /dev/null @@ -1,15 +0,0 @@ ---- install/extlibs_makefile.orig 2020-11-30 12:57:09 UTC -+++ install/extlibs_makefile -@@ -39,12 +39,6 @@ liblapack : liblapack_$(LAPACK_LIBS_SWITCH) - liblapack_external : - - liblapack_internal: -- $(call download_and_unpack,$(LAPACK_NETLIB_NAME),$(LAPACK_NETLIB_URL),LAPACK,LAPACK) -- if test ! -e ../LAPACK/liblapack.a && test -e make_lapack.inc; then \ -- (cp make_lapack.inc ../LAPACK/make.inc; \ -- cd ../LAPACK; $(MAKE) blaslib lapacklib); else \ -- (echo "no configuration file found for lapack"; \ -- echo "run configure from main QE dir"; exit); fi - lapack_clean: - if test -d ../LAPACK; then (cd ../LAPACK; $(MAKE) clean); fi - lapack_veryclean: diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist index 31c85f5fa574..da365848bae6 100644 --- a/science/quantum-espresso/pkg-plist +++ b/science/quantum-espresso/pkg-plist @@ -1,31 +1,54 @@ +bin/ZG.x +bin/abcoeff_to_eps.x +bin/all_currents.x bin/alpha2f.x bin/average.x bin/bands.x +bin/bands_unfold.x bin/bse_main.x +bin/casino2upf.x bin/cell2ibrav.x bin/cp.x bin/cppp.x +bin/d3hess.x +bin/disca.x bin/dos.x +bin/dos_sp.x bin/dvscf_q2r.x bin/dynmat.x +bin/ef.x bin/epa.x bin/epsilon.x +bin/epsilon_Gaus.x +bin/epw.x +bin/epw_pp.py bin/ev.x +bin/fd.x +bin/fd_ef.x +bin/fd_ifc.x +bin/fermi_int_0.x +bin/fermi_int_1.x bin/fermi_proj.x bin/fermi_velocity.x bin/fqha.x bin/fs.x +bin/graph.x bin/gww.x bin/gww_fit.x bin/head.x +bin/hgh2qe.x bin/hp.x bin/ibrav2cell.x bin/initial_state.x +bin/kcw.x +bin/kcwpp_interp.x +bin/kcwpp_sh.x bin/kpoints.x bin/lambda.x bin/ld1.x bin/manycp.x bin/matdyn.x +bin/memory_pw4gww.x bin/molecularnexafs.x bin/molecularpdos.x bin/neb.x @@ -40,12 +63,17 @@ bin/plotproj.x bin/plotrho.x bin/pmw.x bin/postahc.x +bin/postw90.x bin/pp.x +bin/pp_disca.x +bin/pp_spctrlfn.x bin/ppacf.x +bin/pprism.x bin/projwfc.x bin/pw.x bin/pw2bgw.x bin/pw2critic.x +bin/pw2gt.x bin/pw2gw.x bin/pw2wannier90.x bin/pw4gww.x @@ -53,6 +81,7 @@ bin/pwcond.x bin/pwi2xsf.x bin/q2qstar.x bin/q2r.x +bin/qe_xc_infos.x bin/scan_ibrav.x bin/simple.x bin/simple_bse.x @@ -62,12 +91,964 @@ bin/sumpdos.x bin/turbo_davidson.x bin/turbo_eels.x bin/turbo_lanczos.x +bin/turbo_magnon.x bin/turbo_spectrum.x bin/upfconv.x bin/virtual_v2.x +bin/w90chk2chk.x +bin/wannier90.x bin/wannier_ham.x bin/wannier_plot.x bin/wfck2r.x bin/wfdd.x -bin/xctest_qe_libxc.x bin/xspectra.x +include/mbd.h +include/mbd.mod +include/qe/qe_atomic/atomic_paw.mod +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_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 +include/qe/qe_cpv/cp_autopilot.mod +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/dener.mod +include/qe/qe_cpv/efcalc.mod +include/qe/qe_cpv/efield_module.mod +include/qe/qe_cpv/electric_field_module.mod +include/qe/qe_cpv/electrons_module.mod +include/qe/qe_cpv/electrons_nose.mod +include/qe/qe_cpv/energies.mod +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 +include/qe/qe_cpv/local_pseudo.mod +include/qe/qe_cpv/metagga_cp.mod +include/qe/qe_cpv/multipole_expansion.mod +include/qe/qe_cpv/ortho_module.mod +include/qe/qe_cpv/orthogonalize_base.mod +include/qe/qe_cpv/pres_ai_mod.mod +include/qe/qe_cpv/problem_size.mod 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