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PORTNAME= bagel
DISTVERSIONPREFIX= v
DISTVERSION= 1.2.2-132
DISTVERSIONSUFFIX= -g2955e4d1a
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Brilliantly Advanced General Electronic-structure Library
LICENSE= GPLv3
LICENSE_FILE= ${WRKSRC}/COPYING
BROKEN_i386= error: static_assert failed "size_t is assumed to be the same size as unsigned long long"
LIB_DEPENDS= libboost_serialization.so:devel/boost-libs
TEST_DEPENDS= cblas>0:math/cblas
USES= autoreconf blaslapack:openblas compiler:c++11-lang fortran gmake libtool localbase python:build
USE_CXXSTD= c++11
USE_LDCONFIG= yes
USE_GITHUB= yes
GH_ACCOUNT= qsimulate-open
GNU_CONFIGURE= yes
CONFIGURE_ARGS= --datarootdir=${DATADIR}
INSTALL_TARGET= install-strip
OPTIONS_DEFINE= MPI LIBXC SCALAPACK SMITH # SLATER (needs a separate lib)
OPTIONS_DEFAULT= MPI LIBXC SCALAPACK SMITH
MPI_CONFIGURE_ON= --with-mpi=openmpi
MPI_CONFIGURE_OFF= --with-mpi=no
MPI_LIB_DEPENDS= libmpicxx.so:net/mpich # openmpi option erroneously links to mpich (due to a name clash)
LIBXC_DESC= Build DFT with libxc
LIBXC_CONFIGURE_WITH= libxc
LIBXC_LIB_DEPENDS= libxc.so:science/libxc
SCALAPACK_DESC= Use ScaLapack library for parallelized linear algebra
SCALAPACK_CONFIGURE_ENABLE= scalapack
SCALAPACK_VARS= LDFLAGS+="-lscalapack"
SCALAPACK_VARS_OFF= LDFLAGS+="${BLASLIB} ${LAPACKLIB}" # -llapack -lblas are a replacement of libscalapack
SCALAPACK_LIB_DEPENDS= libscalapack.so:math/scalapack
SCALAPACK_IMPLIES= MPI
SMITH_DESC= Compile SMITH generated code
SMITH_CONFIGURE_ENABLE= smith
SMITH_IMPLIES= MPI
TEST_TARGET= check
TEST_ARGS= LDFLAGS+="-lcblas -lblas" ${TEST_TARGET}
post-test: # tests fail, see https://github.com/qsimulate-open/bagel/issues/248
@cd ${WRKSRC}/src && ./TestSuite --log_level=all
.include <bsd.port.mk>
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