PORTNAME= dftbplus DISTVERSION= 19.1 PORTREVISION= 1 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) .for arch in aarch64 powerpc powerpc64 powerpc64le BROKEN_${arch}= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 .endfor LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack RUN_DEPENDS= ${PYNUMPY} USES= compiler:gcc-c++11-lib fortran gmake python shebangfix SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff SHEBANG_GLOB= *.py USE_GITHUB= yes GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \ dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \ dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \ dftbplus:testparams:1601609:testparams/external/slakos/origin MAKEFILE= makefile TEST_TARGET= test FFLAGS+= -I${LOCALBASE}/include LDFLAGS+= -llapack -lblas -lgfortran -lm MAKE_ARGS= PYTHON=${PYTHON_CMD} FC=${FC} FXX=${FC} LN=${CC} \ INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}" BINARY_ALIAS= python=${PYTHON_CMD} 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 .include .if ${GCC_DEFAULT} >= 10 # workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/CHARACTER(*)). # in theory, this should set FCFLAGS, but the port does not conform FFLAGS+= -fallow-argument-mismatch .endif post-extract: @${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