From nobody Sun Jul 17 08:23:33 2022 X-Original-To: dev-commits-ports-main@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4Llym54Tstz4Wb2R; Sun, 17 Jul 2022 08:23:33 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4Llym540xHz48db; Sun, 17 Jul 2022 08:23:33 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1658046213; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=3moknZQHktLvDkjTOHSqx8O/JahR0/ScxQhcRKGCJzU=; b=JflnKLbikxQmMYHR4W0gOHX5MB71aXOwlEz8m/kjc1tKoWTPdnQm9K54LQBVFi+jTeRdb1 Mh8ZbWsOH4MGS2R/m2sSOxdaI6st+qq2V8cq8wyLKUWHzY2Zsdj3Bhgk6/G+0rYBNpJ42r 6aalBXRFPElPkmZK3+guoL0Zy0V/fYfXCsXB/fveCH1En6LXxKdDVUHTdcKdDrusn6zfnW QaYLox50F/1ClxgPztpQURIHHH8jxceQUDECE5JEkCdxxIzB6MX7gFYPI3E1XXnBLY3tt7 KkZuBqoGPMUdawBbBvyUVEj28MGIRImADXxFL4U3AgmM2cODosF1D884wsQHsA== Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 4Llym532yyztbJ; Sun, 17 Jul 2022 08:23:33 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 26H8NXoQ071202; Sun, 17 Jul 2022 08:23:33 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 26H8NXCU071201; Sun, 17 Jul 2022 08:23:33 GMT (envelope-from git) Date: Sun, 17 Jul 2022 08:23:33 GMT Message-Id: <202207170823.26H8NXCU071201@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: 659b363813e0 - main - science/fleur: Update 5.1.20220103 -> 6.0.20220715 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@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: 659b363813e0a0f926e3b608394ed95333bd0f29 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1658046213; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=3moknZQHktLvDkjTOHSqx8O/JahR0/ScxQhcRKGCJzU=; b=eJlC+nEsuzOxBGtWJyd8C6QNpdQSA1VmRtttKkv+YBZHwZ+CuBT6wLWRHCTf7PWKNCYBxv jBDQI7DUvR+l+CPg8nMhd5inoE4JMd1oBZzXiHnOZXpBkPbAI1h8V8nU4RxgEeLXaVtjwk FSALCehlFHOHZdzkxITKAiJtu7kzyGdysQy+BUPE7HP6+W4FPClt12duxviRqqNe64j+YD 76xsy0MRbyYU3hLd4kovNmlUWFJEDi/Slt/d4T7aa7+ujJ1mP4+XvBxxr+WWH/TtErXdQD JJzBihYwyOOLKzvIuOEOU42OymVkChKuU/D396fjjYos50PnnTtY1Gbhc8Ou/A== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1658046213; a=rsa-sha256; cv=none; b=dTu1gyWsWMLcnewvBWTm/rzOa90BREKQHSNWf0SpFqn/c1vBAdy+cwIMBn1HwuA5hDtj5X nGJrZY4mx52TI28OTuDwo16mm/fD0zC5UAmnbrRVve40KdfOPTxLBfkixMF51DIwvmHivw sybs3+HfyZdbiqouLNobW3TXK79Pnlnw/fxyqd5GfTzjpY94hsa//yJa/mt1Cq8RJnZqEc x/I9TTQB5BTF6MbFxhQ6vuLtoJqwb+ZiAnFMpm8KceMhBVseRuJnKHu9A49yoy+/+aIUV/ RSVJCDmnLXOgZFvsaP/iNb6I/jL5cImkEvnNGgvlnUyBbJ/Q/ZdPsTnDbrxbwg== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=659b363813e0a0f926e3b608394ed95333bd0f29 commit 659b363813e0a0f926e3b608394ed95333bd0f29 Author: Yuri Victorovich AuthorDate: 2022-07-17 08:22:38 +0000 Commit: Yuri Victorovich CommitDate: 2022-07-17 08:23:31 +0000 science/fleur: Update 5.1.20220103 -> 6.0.20220715 --- science/fleur/Makefile | 60 ++++++++++++++++++-------------- science/fleur/distinfo | 6 ++-- science/fleur/files/patch-CMakeLists.txt | 13 +++++++ science/fleur/pkg-descr | 2 +- 4 files changed, 51 insertions(+), 30 deletions(-) diff --git a/science/fleur/Makefile b/science/fleur/Makefile index e9917f84c1fb..024fb4f0137f 100644 --- a/science/fleur/Makefile +++ b/science/fleur/Makefile @@ -1,6 +1,5 @@ PORTNAME= fleur -DISTVERSION= 5.1.20220103 -PORTREVISION= 2 +DISTVERSION= 6.0.20220715 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org @@ -11,64 +10,73 @@ LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_aarch64= Fatal Error: Cannot find an intrinsic module named 'ieee_arithmetic' at (1) -LIB_DEPENDS= liblapack.so:math/lapack \ +LIB_DEPENDS= libfftw3.so:math/fftw3 \ + liblapack.so:math/lapack \ libopenblas.so:math/openblas +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ -USES= cmake:noninja fortran gnome localbase:ldflags shebangfix tar:tgz +USES= cmake:noninja fortran gnome localbase:ldflags python:test tar:tgz USE_GNOME= libxml2 USE_GITLAB= yes GL_SITE= https://iffgit.fz-juelich.de -GL_COMMIT= 0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4 - -SHEBANG_FILES= tests/test.pl +GL_COMMIT= a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d FFLAGS= -I${LOCALBASE}/include LDFLAGS+= -llapack -lopenblas -lxml2 # to fix missing symbols, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/670 -OPTIONS_DEFINE= HDF5 MPI SCALAPACK ELPA WANNIER -OPTIONS_DEFAULT= MPI SCALAPACK WANNIER # ELPA +OPTIONS_DEFINE= HDF5 KPLIB MPI SCALAPACK ELPA LIBXC WANNIER +OPTIONS_DEFAULT= MPI SCALAPACK ELPA WANNIER # HDF5 KPLIB LIBXC -HDF5_CONFIGURE_ENV= FLEUR_USE_HDF5=1 HDF5_ROOT=${LOCALBASE}/lib -HDF5_CONFIGURE_ENV_OFF= FLEUR_USE_HDF5=0 +HDF5_CMAKE_BOOL= CLI_FLEUR_USE_HDF5 HDF5_CMAKE_ON= -DHDF5_INCLUDE_DIRS=${LOCALBASE}/include -HDF5_LDFLAGS= -lhdf5 HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5 -HDF5_BROKEN= Missing hdf5.mod in hdf5 +HDF5_BROKEN= Missing hdf5.mod in hdf5 # hdf5 doesn't include Fortran binding + +KPLIB_DESC= Use kpLib library +#KPLIB_CMAKE_BOOL= CLI_FLEUR_USE_KPLIB +KPLIB_DEPENDS= libkplib.so:science/kplib +KPLIB_BROKEN= Fails to find the pre-installed libkplib.so library, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/691 -MPI_CONFIGURE_ENV= FLEUR_USE_MPI=1 -MPI_CONFIGURE_ENV_OFF= FLEUR_USE_MPI=0 +MPI_CMAKE_BOOL= CLI_FLEUR_USE_MPI MPI_LDFLAGS= -lmpich -lmpifort MPI_LIB_DEPENDS= libmpich.so:net/mpich +MPI_VARS= SUFFIX=_MPI SCALAPACK_DESC= Use the ScaLAPACK Scalable LAPACK library -SCALAPACK_CMAKE_BOOL= FREEBSD_USE_SCALAPACK +SCALAPACK_CMAKE_BOOL= FLEUR_USE_SCALAPACK # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/692, it works only through LDFLAGS set below +SCALAPACK_VARS= FFLAGS+=-fallow-argument-mismatch SCALAPACK_LDFLAGS= -lscalapack SCALAPACK_LIB_DEPENDS= libscalapack.so:math/scalapack SCALAPACK_IMPLIES= MPI ELPA_DESC= Use libelpa, Eigenvalue SoLver for Petaflop Applications -ELPA_CMAKE_BOOL= FREEBSD_USE_ELPA -ELPA_VARS= FFLAGS+=-I${LOCALBASE}/include/elpa-2018.05.001/modules +ELPA_CMAKE_BOOL= FLEUR_USE_ELPA # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/689, it works only through FFLAGS set below +ELPA_VARS= FFLAGS+=-I${LOCALBASE}/include/elpa-2021.11.001/modules ELPA_LDFLAGS= -lelpa ELPA_LIB_DEPENDS= libelpa.so:math/elpa -ELPA_IMPLIES= MPI -ELPA_BROKEN= math/elpa fails to build + +LIBXC_DESC= Use libxc library +LIBXC_CMAKE_BOOL= CLI_FLEUR_USE_LIBXC +LIBXC_LIB_DEPENDS= libxc.so:science/libxc +LIBXC_BROKEN= Silently links with libxc when CLI_FLEUR_USE_LIBXC=OFF, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690 WANNIER_DESC= Use Wannier library -WANNIER_CONFIGURE_ENV= FLEUR_USE_WANNIER=1 -WANNIER_CONFIGURE_ENV_OFF= FLEUR_USE_WANNIER=0 -WANNIER_LDFLAGS= -lwannier +WANNIER_CMAKE_BOOL= CLI_FLEUR_USE_WANNIER WANNIER_LIB_DEPENDS= libwannier.so:science/wannier90 -EXECUTABLES= bin/fleur \ +EXECUTABLES= bin/fleur${SUFFIX} \ bin/inpgen PLIST_FILES= ${EXECUTABLES} +CONFLICTS_BUILD= libxc # see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690 + post-install: # strip @cd ${STAGEDIR}${PREFIX} && ${STRIP_CMD} ${EXECUTABLES} -do-test: # 9 testcases are known to fail, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/671 - @cd ${TEST_WRKSRC} && ctest +do-test: + # now: some tests fail or freeze, possibly because of missing hdf5 and kplib dependencies + # was: 9 testcases are known to fail, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/671 + @cd ${WRKSRC}/tests && pytest ../tests --build_dir=${TEST_WRKSRC} .include diff --git a/science/fleur/distinfo b/science/fleur/distinfo index 7ebed6154d93..42019250c0aa 100644 --- a/science/fleur/distinfo +++ b/science/fleur/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1641371174 -SHA256 (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 5de9c06f283db361764fe3e278c4840576d63f0c4742c9499fcaa537f97b3f0f -SIZE (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 53095199 +TIMESTAMP = 1658020889 +SHA256 (fleur-fleur-a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d_GL0.tar.gz) = 2bb4b19e2558bd33bfc381a2b1c7fc43ae3a3401f8cfb4808209f4eb9c5da295 +SIZE (fleur-fleur-a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d_GL0.tar.gz) = 38323334 diff --git a/science/fleur/files/patch-CMakeLists.txt b/science/fleur/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..cf1f0a15bc9c --- /dev/null +++ b/science/fleur/files/patch-CMakeLists.txt @@ -0,0 +1,13 @@ +- pass external FFLAGS to the build + +--- CMakeLists.txt.orig 2022-07-17 04:43:42 UTC ++++ CMakeLists.txt +@@ -11,7 +11,7 @@ endif() + + # sometimes cmake clears CMAKE_Fortran_FLAGS during project() + set(CMAKE_Fortran_FLAGS_backup ${CMAKE_Fortran_FLAGS}) +-set(CMAKE_Fortran_FLAGS "") ++#set(CMAKE_Fortran_FLAGS "") + project(FLEUR LANGUAGES C CXX Fortran) + string(STRIP "${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_backup}" CMAKE_Fortran_FLAGS) + diff --git a/science/fleur/pkg-descr b/science/fleur/pkg-descr index 0717b276e387..9e04fa68365d 100644 --- a/science/fleur/pkg-descr +++ b/science/fleur/pkg-descr @@ -4,4 +4,4 @@ applicable to all atoms of the periodic table and to systems with compact as well as open structures. It is widely considered to be the most precise electronic structure method in solid state physics. -WWW: http://www.flapw.de/pm/index.php +WWW: https://www.flapw.de/master/