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PORTNAME= mrchem
DISTVERSIONPREFIX= v
DISTVERSION= 1.1.4
PORTREVISION= 1
CATEGORIES= science # chemistry
MAINTAINER= yuri@FreeBSD.org
COMMENT= MultiResolution Chemistry
WWW= https://github.com/MRChemSoft/mrchem
LICENSE= GPLv3
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= nlohmann-json>0:devel/nlohmann-json
LIB_DEPENDS= libmrcpp.so:science/mrcpp \
libxcfun.so:science/xcfun
USES= cmake:testing compiler:c++14-lang eigen:3 shebangfix
USE_GITHUB= yes
GH_ACCOUNT= MRChemSoft
SHEBANG_FILES= python/mrchem.in tests/*/test
OPTIONS_DEFINE= ARCH_FLAGS PYTHON # the Python module also exists in the separate port science/py-mrchem, so it should be off by default here
OPTIONS_SINGLE= MPI
OPTIONS_SINGLE_MPI= NOMPI MPICH OPENMPI
OPTIONS_DEFAULT= MPICH
OPTIONS_SUB= yes
ARCH_FLAGS_DESC= Enable architecture-specific compiler flags
ARCH_FLAGS_CMAKE_BOOL= ENABLE_ARCH_FLAGS
NOMPI_DESC= Build without parallel processing support
MPICH_USES= mpi:mpich
MPICH_CMAKE_ON= -DENABLE_MPI=ON
OPENMPI_USES= mpi:openmpi
OPENMPI_CMAKE_ON= -DENABLE_MPI=ON
OPENMPI_BROKEN= fails to compile with OpenMPI, see https://github.com/MRChemSoft/mrchem/issues/438
PYTHON_USES= python
PYTHON_CMAKE_BOOL= BUILD_PYTHON
PYTHON_CMAKE_ON= -DPython3_EXECUTABLE=${PYTHON_CMD} \
-DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;}
post-install-PYTHON-on:
@${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs
.include <bsd.port.options.mk>
.if !${PORT_OPTIONS:MPYTHON}
pre-test:
@${ECHO} "tests require the port to be built with PYTHON=ON" && false
.endif
.include <bsd.port.mk>
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