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PORTNAME= fleur
DISTVERSION= 5.1.20220103
PORTREVISION= 1
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
COMMENT= FLAPW code for atomic computations in quantum chemistry and physics
LICENSE= MIT
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_aarch64= Fatal Error: Cannot find an intrinsic module named 'ieee_arithmetic' at (1)
LIB_DEPENDS= liblapack.so:math/lapack \
libopenblas.so:math/openblas
USES= cmake:noninja fortran gnome localbase:ldflags shebangfix tar:tgz
USE_GNOME= libxml2
USE_GITLAB= yes
GL_SITE= https://iffgit.fz-juelich.de
GL_COMMIT= 0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4
SHEBANG_FILES= tests/test.pl
FFLAGS= -I${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>
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