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# $FreeBSD$
PORTNAME= jdftx
DISTVERSIONPREFIX= v
DISTVERSION= 1.4.2-74
PORTREVISION= 7
DISTVERSIONSUFFIX= -gba743849
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Software for joint density functional theory in chemistry
LICENSE= GPLv3+
LICENSE_FILE= ${WRKSRC}/COPYING
BUILD_DEPENDS= bash:shells/bash
LIB_DEPENDS= libblas.so:math/blas \
libcblas.so:math/cblas \
libfftw3.so:math/fftw3 \
libgsl.so:math/gsl \
liblapack.so:math/lapack
RUN_DEPENDS= bash:shells/bash
TEST_DEPENDS= bash:shells/bash
USES= compiler:c++11-lang cmake fortran localbase:ldflags shebangfix
SHEBANG_GLOB= *.sh
SHEBANG_FILES= scripts/*
SHEBANG_LANG= octave
USE_GITHUB= yes
GH_ACCOUNT= shankar1729
USE_LDCONFIG= yes
TEST_TARGET= test
WRKSRC_SUBDIR= ${PORTNAME}
CMAKE_ARGS= -DLAPACK_LIBRARIES:STRING="-llapack -lblas"
OPTIONS_DEFINE= MPI LIBXC HDF5 SCALAPACK OCTAVE
OPTIONS_DEFAULT= MPI LIBXC
MPI_CMAKE_BOOL= EnableMPI
MPI_LIB_DEPENDS= libmpich.so:net/mpich
LIBXC_DESC= Use LibXC for additional exchange-correlation functionals
LIBXC_CMAKE_BOOL= EnableLibXC
LIBXC_LIB_DEPENDS= libxc.so:science/libxc
HDF5_CMAKE_BOOL= EnableHDF5
HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5
HDF5_BROKEN= use of undeclared identifier 'H5Pset_dxpl_mpio' # https://github.com/shankar1729/jdftx/issues/37
SCALAPACK_DESC= Enable ScaLAPACK support
SCALAPACK_CMAKE_BOOL= EnableScaLAPACK
SCALAPACK_LIB_DEPENDS= libscalapack.so:math/scalapack
OCTAVE_DESC= With Octave support (only for one script: dryRunToPDB)
OCTAVE_RUN_DEPENDS= octave:math/octave
.include <bsd.port.mk>
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