git: be36033521d0 - main - science/fleur: update 8.0 → 8.1
Yuri Victorovich <[email protected]> Thu, 06 Aug 2026 22:23:09 +0000
| Newsgroups | gmane.os.freebsd.devel.cvs.ports |
|---|---|
| Message-ID | <[email protected]> |
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=be36033521d0b4bd595a271cfb0cfe99bea4f4a3 commit be36033521d0b4bd595a271cfb0cfe99bea4f4a3 Author: Yuri Victorovich <[email protected]> AuthorDate: 2026-08-06 21:41:18 +0000 Commit: Yuri Victorovich <[email protected]> CommitDate: 2026-08-06 22:22:59 +0000 science/fleur: update 8.0 → 8.1 The latest wannier90 release isn't compatible with this fleur release so it was switched to the submodule with the older wannier90 lib. --- science/fleur/Makefile | 76 +++++++++++++++------- science/fleur/distinfo | 8 ++- .../files/patch-cmake_tests_test__Wannier90.cmake | 22 +++++++ 3 files changed, 78 insertions(+), 28 deletions(-) diff --git a/science/fleur/Makefile b/science/fleur/Makefile index 67c088aedafc..c5b57b33f8d3 100644 --- a/science/fleur/Makefile +++ b/science/fleur/Makefile @@ -1,72 +1,98 @@ PORTNAME= fleur -DISTVERSION= 8.0 -PORTREVISION= 1 +DISTVERSION= 8.1 CATEGORIES= science # chemistry +#MASTER_SITES= https://iffgit.fz-juelich.de/fleur/fleur/-/archive/MaX-R${DISTVERSION}/ +MASTER_SITES= LOCAL/yuri # same as unversioned tarball linked from https://www.flapw.de/master/downloads/#download-via-configure-script: it only downloads from a browser, and fails with fetch/wget +DISTFILES= ${DISTNAME}${EXTRACT_SUFX} MAINTAINER= [email protected] COMMENT= FLAPW code for atomic computations in quantum chemistry and physics -WWW= https://www.flapw.de/master/ +WWW= https://www.flapw.de/master/ \ + https://iffgit.fz-juelich.de/fleur/fleur LICENSE= MIT LICENSE_FILE= ${WRKSRC}/LICENSE -BROKEN_aarch64= Fatal Error: Cannot find an intrinsic module named 'ieee_arithmetic' at (1) +BROKEN_aarch64= fatal error: cannot find an intrinsic module named 'ieee_arithmetic' at (1) LIB_DEPENDS= libfftw3.so:math/fftw3 \ libhdf5.so:science/hdf5 \ liblapack.so:math/lapack \ libopenblas.so:math/openblas TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pytest-html>0:devel/py-pytest-html@${PY_FLAVOR} -USES= cmake:noninja fortran gnome localbase:ldflags python:test tar:tgz +USES= cmake:noninja fortran gnome localbase:ldflags python:test USE_GNOME= libxml2 -USE_GITLAB= yes -GL_SITE= https://iffgit.fz-juelich.de -GL_TAGNAME= 37fc75f41f56787c99e7635a2f7a909a6488a1e9 +#USE_GITLAB= yes +#GL_SITE= https://iffgit.fz-juelich.de +#GL_TAGNAME= 6960e037c34e5b704cd79718ec34c7147ccbf06a16fef397c7e3316f47e99a39 -FFLAGS= -I${LOCALBASE}/include -LDFLAGS+= -llapack -lopenblas -lxml2 # to fix missing symbols, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/670 +USE_GITHUB= nodefault +GH_TUPLE= wannier-developers:wannier90:v3.1.0:wannier90/external/wannier90/src + +WRKSRC= ${WRKDIR}/fleur-release -OPTIONS_DEFINE= HDF5 KPLIB MPI SCALAPACK ELPA LIBXC WANNIER -OPTIONS_DEFAULT= MPI SCALAPACK ELPA WANNIER # HDF5 KPLIB LIBXC +OPTIONS_DEFINE= HDF5 KPLIB MPI SCALAPACK ELPA LIBXC #WANNIER WANNIER exernal wannier90 is not compatible and is replaced with submodule +OPTIONS_DEFAULT= MPI SCALAPACK ELPA #WANNIER # HDF5 KPLIB LIBXC HDF5_CMAKE_BOOL= CLI_FLEUR_USE_HDF5 HDF5_CMAKE_ON= -DHDF5_INCLUDE_DIRS=${LOCALBASE}/include HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5 -HDF5_BROKEN= Missing hdf5.mod in hdf5 # hdf5 doesn't include Fortran binding +HDF5_BROKEN= missing hdf5.mod in hdf5 # hdf5 doesn't include Fortran binding KPLIB_DESC= Use kpLib library #KPLIB_CMAKE_BOOL= CLI_FLEUR_USE_KPLIB KPLIB_DEPENDS= libkplib.so:science/kplib -KPLIB_BROKEN= Fails to find the pre-installed libkplib.so library, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/691 +KPLIB_BROKEN= fails to find the pre-installed libkplib.so library, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/691 MPI_CMAKE_BOOL= CLI_FLEUR_USE_MPI MPI_LDFLAGS= -lmpich -lmpifort MPI_LIB_DEPENDS= libmpich.so:net/mpich -MPI_VARS= SUFFIX=_MPI SCALAPACK_DESC= Use the ScaLAPACK Scalable LAPACK library -SCALAPACK_CMAKE_BOOL= FLEUR_USE_SCALAPACK # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/692, it works only through LDFLAGS set below -SCALAPACK_VARS= FFLAGS+=-fallow-argument-mismatch +SCALAPACK_CMAKE_BOOL= FLEUR_USE_SCALAPACK # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/692, it works only through FLEUR_LIBRARIES set below SCALAPACK_LDFLAGS= -lscalapack SCALAPACK_LIB_DEPENDS= libscalapack.so:math/scalapack SCALAPACK_IMPLIES= MPI ELPA_DESC= Use libelpa, Eigenvalue SoLver for Petaflop Applications -ELPA_CMAKE_BOOL= FLEUR_USE_ELPA # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/689, it works only through FFLAGS set below -ELPA_VARS= FFLAGS+=-I${LOCALBASE}/include/elpa-2021.11.001/modules +ELPA_CMAKE_BOOL= FLEUR_USE_ELPA # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/689, it works only through FLEUR_LIBRARIES set below ELPA_LDFLAGS= -lelpa ELPA_LIB_DEPENDS= libelpa.so:math/elpa LIBXC_DESC= Use libxc library LIBXC_CMAKE_BOOL= CLI_FLEUR_USE_LIBXC LIBXC_LIB_DEPENDS= libxc.so:science/libxc -LIBXC_BROKEN= Silently links with libxc when CLI_FLEUR_USE_LIBXC=OFF, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690 - -WANNIER_DESC= Use Wannier library -WANNIER_CMAKE_BOOL= CLI_FLEUR_USE_WANNIER -WANNIER_LIB_DEPENDS= libwannier.so:science/wannier90 +LIBXC_BROKEN= silently links with libxc when CLI_FLEUR_USE_LIBXC=OFF, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690 + +#WANNIER_DESC= Use Wannier library +#WANNIER_CMAKE_BOOL= CLI_FLEUR_USE_WANNIER +#WANNIER_LIB_DEPENDS= libwannier90.so:science/wannier90 + +.include <bsd.port.options.mk> + +FFLAGS= -I${LOCALBASE}/include +FLEUR_LIBRARIES= -L${LOCALBASE}/lib;-ldl;-lfftw3;-lxml2;-llapack;-lopenblas +.if ${PORT_OPTIONS:MMPI} +SUFFIX= _MPI +FLEUR_LIBRARIES:= ${FLEUR_LIBRARIES};-lmpich;-lmpifort +.endif +.if ${PORT_OPTIONS:MSCALAPACK} +FFLAGS+= -fallow-argument-mismatch +FLEUR_LIBRARIES:= ${FLEUR_LIBRARIES};-lscalapack +.endif +.if ${PORT_OPTIONS:MELPA} +FFLAGS+= -I${LOCALBASE}/include/elpa-2021.11.001/modules +FLEUR_LIBRARIES:= ${FLEUR_LIBRARIES};-lelpa +.endif +#.if ${PORT_OPTIONS:MWANNIER} +#FLEUR_LIBRARIES:= ${FLEUR_LIBRARIES};-lwannier90 +#.endif + +CMAKE_ARGS= -DFLEUR_LIBRARIES:STRING="${FLEUR_LIBRARIES}" +LDFLAGS+= -llapack -lopenblas -lxml2 # to fix missing symbols, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/670 EXECUTABLES= bin/fleur${SUFFIX} \ bin/inpgen @@ -82,6 +108,6 @@ do-test: # was: 9 testcases are known to fail, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/671 @cd ${WRKSRC}/testing && pytest tests --build_dir=${TEST_WRKSRC} -# tests fail to run: INTERNALERROR> pluggy._manager.PluginValidationError: unknown hook 'pytest_html_report_title' in plugin <module 'conftest' from '/usr/ports/science/fleur/work/fleur-447eed3b7ec3de5fcdfbd232cd1eda4caefb51d3/testing/conftest.py'> +# tests as of 8.1: 54 passed, 1 skipped, 24 deselected, 2 warnings in 249.24s (0:04:09) .include <bsd.port.mk> diff --git a/science/fleur/distinfo b/science/fleur/distinfo index 37eeba16a5dd..326c777e0114 100644 --- a/science/fleur/distinfo +++ b/science/fleur/distinfo @@ -1,3 +1,5 @@ -TIMESTAMP = 1776702279 -SHA256 (fleur-fleur-37fc75f41f56787c99e7635a2f7a909a6488a1e9_GL0.tar.gz) = 8da19e0fe4156028517b5711826635dc73eb921c84731bfa6b7cf55299a8ec42 -SIZE (fleur-fleur-37fc75f41f56787c99e7635a2f7a909a6488a1e9_GL0.tar.gz) = 36732297 +TIMESTAMP = 1786047963 +SHA256 (fleur-8.1.tar.gz) = e800d11d63be68fd45a6a9568866536fd6ffb6d0cd734ce22917908ad9da6245 +SIZE (fleur-8.1.tar.gz) = 36142137 +SHA256 (wannier-developers-wannier90-v3.1.0_GH0.tar.gz) = 40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254 +SIZE (wannier-developers-wannier90-v3.1.0_GH0.tar.gz) = 101211573 diff --git a/science/fleur/files/patch-cmake_tests_test__Wannier90.cmake b/science/fleur/files/patch-cmake_tests_test__Wannier90.cmake new file mode 100644 index 000000000000..f5c52fdf88a3 --- /dev/null +++ b/science/fleur/files/patch-cmake_tests_test__Wannier90.cmake @@ -0,0 +1,22 @@ +--- cmake/tests/test_Wannier90.cmake.orig 2026-04-28 12:13:48 UTC ++++ cmake/tests/test_Wannier90.cmake +@@ -1,9 +1,10 @@ + #first try if Wannier90 already works ++if (FALSE) # disable search for wannier90 library because latest version isn't compatible with FLEUR + try_compile(FLEUR_USE_WANN ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_Wannier90.f90 + LINK_LIBRARIES ${FLEUR_LIBRARIES} + ) + set(FLEUR_WANNIER90_LIBRARIES ${FLEUR_LIBRARIES}) +-foreach(ADD_String "-lwannier" ) ++foreach(ADD_String "-lwannier90" ) + if (NOT FLEUR_USE_WANN) + set(TEST_LIBRARIES "${ADD_String};${FLEUR_LIBRARIES}") + +@@ -21,6 +22,7 @@ message("Wannier90 1.2 Library found:${FLEUR_USE_WANN} + endforeach() + + message("Wannier90 1.2 Library found:${FLEUR_USE_WANN}") ++endif() # disable search for wannier90 library because latest version isn't compatible with FLEUR + + if (DEFINED CLI_FLEUR_USE_WANNIER) + if (CLI_FLEUR_USE_WANNIER)