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PORTNAME= latte
DISTVERSIONPREFIX= v
DISTVERSION= 1.2.2
PORTREVISION= 4
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Quantum chemistry: Density functional tight binding molecular dynamics
WWW= https://github.com/lanl/LATTE
LICENSE= GPLv3
LICENSE_FILE= ${WRKSRC}/LICENSE_GPL-2.0
USES= blaslapack:openblas cmake:noninja fortran shebangfix
SHEBANG_FILES= tests/run_test.sh
USE_GITHUB= yes
GH_ACCOUNT= lanl
GH_PROJECT= ${PORTNAME:tu}
USE_LDCONFIG= yes
CMAKE_SOURCE_PATH= ${WRKSRC}/cmake
CMAKE_ON= BUILD_SHARED_LIBS
CMAKE_ARGS= -DBLA_VENDOR:STRING="OpenBLAS"
OPTIONS_DEFINE= DBCSR OPENMP MPI # TODO PROGRESS needs to be ported
OPTIONS_DEFAULT= OPENMP MPI
DBCSR_DESC= Use distributed block compressed sparse row matrix library
DBCSR_CMAKE_BOOL= DBCSR_OPT
DBCSR_LIB_DEPENDS= libdbcsr.so:math/dbcsr
DBCSR_BROKEN= see https://github.com/lanl/LATTE/issues/92
OPENMP_CMAKE_BOOL= OPENMP
MPI_CMAKE_BOOL= DO_MPI
MPI_LIB_DEPENDS= libmpi_cxx.so:net/openmpi4
MPI_LDFLAGS= ${LOCALBASE}/mpi/openmpi/lib/libmpi_mpifh.so
MPI_PLIST_FILES= bin/LATTE_MPI_DOUBLE
MPI_PLIST_FILES_OFF= bin/LATTE_DOUBLE
CONFLICTS_INSTALL= latte-integrale
.include <bsd.port.pre.mk>
.if ${GCC_DEFAULT} >= 10
# workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).
# in theory, this should set FCFLAGS, but the port does not conform
FFLAGS+= -fallow-argument-mismatch
.endif
.include <bsd.port.post.mk>
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