Date: Wed, 5 Jan 2022 09:40:38 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 9ff296b7c547 - main - science/fleur: Re-add port: FLAPW code for atomic computations in quantum chemistry and physics Message-ID: <202201050940.2059ecI3078155@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=9ff296b7c547ab41f0934830d13d0c174ee2701b commit 9ff296b7c547ab41f0934830d13d0c174ee2701b Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-01-05 09:39:23 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> 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 <bsd.port.mk> 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
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