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PORTNAME= sirius
DISTVERSIONPREFIX= v
DISTVERSION= 7.4.3
PORTREVISION= 3
CATEGORIES= science
PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius"
MAINTAINER= yuri@FreeBSD.org
COMMENT= Domain specific library for electronic structure calculations
WWW= https://github.com/electronic-structure/SIRIUS
LICENSE= BSD2CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
LIB_DEPENDS= libcosta.so:math/costa \
libgsl.so:math/gsl \
libhdf5.so:science/hdf5 \
libopenblas.so:math/openblas \
libscalapack.so:math/scalapack \
libspfft.so:math/spfft \
libspla.so:math/spla \
libsymspg.so:science/spglib \
libxc.so:science/libxc
USES= cmake:testing compiler:c++14-lang eigen:3,test fortran pkgconfig
USE_LDCONFIG= yes
USE_GITHUB= yes
GH_ACCOUNT= electronic-structure
GH_PROJECT= SIRIUS
OPTIONS_DEFINE= NLCGLIB
OPTIONS_SINGLE= MPI
OPTIONS_SINGLE_MPI= MPICH OPENMPI
OPTIONS_DEFAULT= MPICH # NLCGLIB
NLCGLIB_DESC= Enable nlcglib
NLCGLIB_CMAKE_BOOL= USE_NLCGLIB
NLCGLIB_LIB_DEPENDS= libnlcglib.so:science/nlcglib \
libkokkoscore.so:devel/kokkos
NLCGLIB_BROKEN= build breaks, see https://github.com/electronic-structure/SIRIUS/issues/759
MPICH_USES= mpi:mpich
OPENMPI_USES= mpi:openmpi
# many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760
.include <bsd.port.mk>
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