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# $FreeBSD$
PORTNAME= dftbplus
DISTVERSION= 18.2
PORTREVISION= 6
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= DFTB+: Package for performing fast atomistic simulations
LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility)
LIB_DEPENDS= libblas.so:math/blas \
liblapack.so:math/lapack \
libomp.so:devel/openmp
RUN_DEPENDS= ${PYNUMPY}
USES= fortran gmake python:2.7 shebangfix
SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff
SHEBANG_GLOB= *.py
USE_GITHUB= yes
GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \
dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \
dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \
dftbplus:testparams:1601609:testparams/external/slakos/origin
MAKEFILE= makefile
TEST_TARGET= test
FFLAGS+= -I${LOCALBASE}/include
LDFLAGS+= -llapack -lblas ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm ${LOCALBASE}/lib/libomp.so
MAKE_ARGS= PYTHON=${PYTHON_CMD} FC=${FC} FXX=${FC} LN=${CC} \
INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}"
OPTIONS_DEFINE= DFTD3 MPI SOCKETS ARPACK
OPTIONS_DEFAULT= DFTD3 MPI SOCKETS
DFTD3_DESC= Build with libdft3
DFTD3_MAKE_ARGS= WITH_DFTD3=1
DFTD3_MAKE_ARGS_OFF= WITH_DFTD3=0
MPI_MAKE_ARGS= WITH_MPI=1
MPI_MAKE_ARGS_OFF= WITH_MPI=0
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libscalapack.so:math/scalapack
MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
SOCKETS_DESC= Build with sockets library
SOCKETS_MAKE_ARGS= WITH_SOCKETS=1
SOCKETS_MAKE_ARGS_OFF= WITH_SOCKETS=0
SOCKETS_BINARY_ALIAS= gcc=${CC}
ARPACK_DESC= Build with ARPACK for large eigenvalue problems
ARPACK_MAKE_ARGS= WITH_ARPACK=1
ARPACK_MAKE_ARGS_OFF= WITH_ARPACK=0
ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng
ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application
MAKE_JOBS_UNSAFE= yes # race conditions when some options are ON
post-extract:
@${RM} ${WRKSRC}/external/scalapackfx/origin/test/psyr_result.dat.orig
@cd ${WRKSRC} && ${CP} sys/make.x86_64-linux-gnu make.arch
post-install:
@cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} dftb+ modes waveplot
.include <bsd.port.mk>
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