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PORTNAME= dftbplus
DISTVERSION= 22.1
PORTREVISION= 2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= DFTB+: Package for performing fast atomistic simulations
WWW= https://dftbplus.org/
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)
BROKEN_aarch64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
BROKEN_FreeBSD_12_powerpc= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
BROKEN_FreeBSD_12_powerpc64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
LIB_DEPENDS= libblas.so:math/blas \
liblapack.so:math/lapack \
libopenblas.so:math/openblas
RUN_DEPENDS= ${PYNUMPY}
TEST_DEPENDS= bash:shells/bash
USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix
USE_LDCONFIG= yes
SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
external/fypp/bin/fypp utils/test/testlist_to_fypp
SHEBANG_GLOB= *.py *.sh
USE_GITHUB= yes
GH_TUPLE= \
aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \
dftbplus:testparams:cd7536f:testparams/external/slakos/origin \
dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \
grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin
TEST_TARGET= test
BINARY_ALIAS= git=false
CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING
CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPI PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list
OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPI PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE
OPTIONS_SUB= yes
ARPACK_DESC= Build with ARPACK for large eigenvalue problems
ARPACK_CMAKE_BOOL= WITH_ARPACK
ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng
ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application
CHIMES_DESC= Build with ChIMES
CHIMES_CMAKE_BOOL= WITH_CHIMES
CHIMES_LIB_DEPENDS= libchimescalc.so:science/chimes-calculator
DFTD3_DESC= Build with s-dft3
DFTD3_CMAKE_BOOL= WITH_SDFTD3
DFTD3_LIB_DEPENDS= libs-dftd3.so:science/simple-dftd3 \
libmctc-lib.so:science/mctc-lib \
libmstore.so:science/mstore \
libtoml-f.so:textproc/toml-f # binaries not linked with libtoml-f.so, see https://github.com/dftbplus/dftbplus/issues/1040
MBD_DESC= Build with many-body-dispersion support
MBD_CMAKE_BOOL= WITH_MBD
MBD_LIB_DEPENDS= libmbd.so:science/libmbd
MPI_CMAKE_BOOL= WITH_MPI
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libmpifx.so:net/mpifx \
libscalapack.so:math/scalapack \
libscalapackfx.so:math/scalapackfx
MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
PLUMED_DESC= Do metadynamics via the PLUMED2 library
PLUMED_CMAKE_BOOL= WITH_PLUMED
PLUMED_LIB_DEPENDS= libplumed.so:science/plumed
POISSON_DESC= Include Poisson-solver
POISSON_CMAKE_BOOL= WITH_POISSON
PYTHON_USES= python
PYTHON_CMAKE_BOOL= WITH_PYTHON
PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931
SOCKETS_DESC= Build with sockets library
SOCKETS_CMAKE_BOOL= WITH_SOCKETS
SOCKETS_BINARY_ALIAS= gcc=${CC}
TBLITE_DESC= Include xTB support via tblite
TBLITE_CMAKE_BOOL= WITH_TBLITE
TBLITE_BROKEN= Fails to build, see https://github.com/dftbplus/dftbplus/issues/1041
TRANSPORT_DESC= Transport via libNEGF
TRANSPORT_CMAKE_BOOL= WITH_TRANSPORT
TRANSPORT_LIB_DEPENDS= libnegf.so:science/libnegf \
libmpi.so:net/mpich \
libmpifx.so:net/mpifx
.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)/CHARACTER(*)).
# 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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