From nobody Wed Jan 05 09:40:38 2022 X-Original-To: dev-commits-ports-all@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 BAD5E193E9B7; Wed, 5 Jan 2022 09:40:38 +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 4JTPc63GT4z4jxm; Wed, 5 Jan 2022 09:40:38 +0000 (UTC) (envelope-from git@FreeBSD.org) 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 50B5B20D4; Wed, 5 Jan 2022 09:40:38 +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 2059ecp7078156; Wed, 5 Jan 2022 09:40:38 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2059ecI3078155; Wed, 5 Jan 2022 09:40:38 GMT (envelope-from git) Date: Wed, 5 Jan 2022 09:40:38 GMT Message-Id: <202201050940.2059ecI3078155@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: 9ff296b7c547 - main - science/fleur: Re-add port: FLAPW code for atomic computations in quantum chemistry and physics 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: 9ff296b7c547ab41f0934830d13d0c174ee2701b Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1641375638; 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=x0BherY+X19IcX7ld2U0cK95bLJwI28Kd6qUEI73lag=; b=cy1OftIVyhSUyJoCqiO5Zp9yXwgcpSOxQUlIODreRqDXy0YAKrBcEj66biTEIDrXppa4ER 0OoWBmXff9WoteKNyvfAqBfQg9F46qHS4Vi3C625GJCYMTVdyMCYGCtPMWqDnrW2czhLM/ seY7kMIfhesCU43JL4SbGVhg/kLxyrGywDd1GFtDSXEBhw0SuhC1+RKVTj7lvK+SylLt+Y Dyi9dDFnVkypF5H+otFdQUHfauy3ka3Ym/DZgOUIQCwUER5hLQeHpN/i1HJAcaztLyCjrm cmUhGduLo09vhdWTLkWAJqEdoe77rAYi4H8V7UVZxy26BTPkVrKjzpaFNRs8+A== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1641375638; a=rsa-sha256; cv=none; b=Hv/0nWCkOXAvqI7VPa04zoi38EPgDk9aOrErUUoTyInOHs2TLNPd69FWh9RsP7in+7BpiP uO6L+uS5VDAjhpI8d0UDBkEwwrVykrWPtJWZNxg5tm5rpz4F8/L/2w5EeLczisJXROsggM azDORrii/Mlzj+SVvP+iqdNezl6+X5M04JggMTedtYgyA6secSF1WpWLKTwmHkiwpDKc7h opYACETcFcRPwFVexOt78TfoTvQkjF3aX7f7XRC2x94NQfniX+K0rWmn1YTI9OTxifS56v L0JkuXtiQEF0zPUvdpf4Lz/AZdJBN622px4RZQWwjOlLP4Z1+Ym9VhToc3jQWQ== 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=9ff296b7c547ab41f0934830d13d0c174ee2701b commit 9ff296b7c547ab41f0934830d13d0c174ee2701b Author: Yuri Victorovich AuthorDate: 2022-01-05 09:39:23 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-05 09:40:35 +0000 science/fleur: Re-add port: FLAPW code for atomic computations in quantum chemistry and physics --- MOVED | 1 - science/Makefile | 1 + science/fleur/Makefile | 71 +++++++++++++++++++++++++++++++++++++++++++++++++ science/fleur/distinfo | 3 +++ science/fleur/pkg-descr | 7 +++++ 5 files changed, 82 insertions(+), 1 deletion(-) diff --git a/MOVED b/MOVED index 4e48205d1dc7..d8bbf2825dba 100644 --- a/MOVED +++ b/MOVED @@ -15314,7 +15314,6 @@ graphics/backfract||2020-08-27|Has expired: Broken for more than 6 months japanese/kanjipad||2020-08-27|Has expired: Broken for more than 6 months japanese/xdtp||2020-08-27|Has expired: Broken for more than 6 months net/hinfo||2020-08-27|Has expired: Broken for more than 6 months -science/fleur||2020-08-27|Has expired: Broken for more than 6 months science/lm||2020-08-27|Has expired: Broken for more than 6 months security/ddos_scan||2020-08-27|Has expired: Broken for more than 6 months security/gag||2020-08-27|Has expired: Broken for more than 6 months diff --git a/science/Makefile b/science/Makefile index addb46a165d5..935c95f81d8d 100644 --- a/science/Makefile +++ b/science/Makefile @@ -81,6 +81,7 @@ SUBDIR += fasthenry SUBDIR += fastjet SUBDIR += fisicalab + SUBDIR += fleur SUBDIR += frontistr SUBDIR += fsom SUBDIR += fvcom diff --git a/science/fleur/Makefile b/science/fleur/Makefile new file mode 100644 index 000000000000..77ae1aba9974 --- /dev/null +++ b/science/fleur/Makefile @@ -0,0 +1,71 @@ +PORTNAME= fleur +DISTVERSION= 5.1.20220103 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= FLAPW code for atomic computations in quantum chemistry and physics + +LICENSE= MIT +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= liblapack.so:math/lapack \ + libopenblas.so:math/openblas + +USES= cmake:noninja fortran gnome localbase:ldflags shebanfgix tar:tgz +USE_GNOME= libxml2 + +USE_GITLAB= yes +GL_SITE= https://iffgit.fz-juelich.de +GL_COMMIT= 0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4 + +SHEBANG_FILES= tests/test.pl + +FFLAGS= -I${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 + +HDF5_CONFIGURE_ENV= FLEUR_USE_HDF5=1 HDF5_ROOT=${LOCALBASE}/lib +HDF5_CONFIGURE_ENV_OFF= FLEUR_USE_HDF5=0 +HDF5_CMAKE_ON= -DHDF5_INCLUDE_DIRS=${LOCALBASE}/include +HDF5_LDFLAGS= -lhdf5 +HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5 +HDF5_BROKEN= Missing hdf5.mod in hdf5 + +MPI_CONFIGURE_ENV= FLEUR_USE_MPI=1 +MPI_CONFIGURE_ENV_OFF= FLEUR_USE_MPI=0 +MPI_LDFLAGS= -lmpich -lmpifort +MPI_LIB_DEPENDS= libmpich.so:net/mpich + +SCALAPACK_DESC= Use the ScaLAPACK Scalable LAPACK library +SCALAPACK_CMAKE_BOOL= FREEBSD_USE_SCALAPACK +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_LDFLAGS= -lelpa +ELPA_LIB_DEPENDS= libelpa.so:math/elpa +ELPA_IMPLIES= MPI +ELPA_BROKEN= math/elpa fails to build + +WANNIER_DESC= Use Wannier library +WANNIER_CONFIGURE_ENV= FLEUR_USE_WANNIER=1 +WANNIER_CONFIGURE_ENV_OFF= FLEUR_USE_WANNIER=0 +WANNIER_LDFLAGS= -lwannier +WANNIER_LIB_DEPENDS= libwannier.so:science/wannier90 + +EXECUTABLES= bin/fleur \ + bin/inpgen +PLIST_FILES= ${EXECUTABLES} + +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 + +.include diff --git a/science/fleur/distinfo b/science/fleur/distinfo new file mode 100644 index 000000000000..7ebed6154d93 --- /dev/null +++ b/science/fleur/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1641371174 +SHA256 (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 5de9c06f283db361764fe3e278c4840576d63f0c4742c9499fcaa537f97b3f0f +SIZE (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 53095199 diff --git a/science/fleur/pkg-descr b/science/fleur/pkg-descr new file mode 100644 index 000000000000..0717b276e387 --- /dev/null +++ b/science/fleur/pkg-descr @@ -0,0 +1,7 @@ +The FLAPW-Method (Full Potential Linearized Augmented Plane Wave Method) is an +all-electron method which within density functional theory is universally +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