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# $FreeBSD$
PORTNAME= fleur
DISTVERSION= 0.27-3 # Release 3 of Version 0.27
PORTREVISION= 7
CATEGORIES= science
MASTER_SITES= http://www.flapw.de/pm/uploads/FLEUR/
DISTNAME= fleurMaXR${DISTVERSION:C/.*-//}
MAINTAINER= yuri@FreeBSD.org
COMMENT= FLAPW code for atomic computations in quantum chemistry and physics
LICENSE= MIT
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN= Fails to build with cmake-3.16.0
LIB_DEPENDS= libopenblas.so:math/openblas
USES= cmake:noninja fortran gnome localbase:ldflags tar:tgz
USE_GNOME= libxml2
FFLAGS= -I${LOCALBASE}/include
WRKSRC= ${WRKDIR}/${PORTNAME}
OPTIONS_DEFINE= HDF5 MPI SCALAPACK ELPA WANNIER
OPTIONS_DEFAULT= MPI SCALAPACK ELPA WANNIER
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
MPI_PLIST_FILES= bin/fleur_MPI
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
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
PLIST_FILES= bin/fleur \
bin/inpgen
.include <bsd.port.mk>
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