80 lines
2.5 KiB
Makefile
80 lines
2.5 KiB
Makefile
PORTNAME= votca
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DISTVERSIONPREFIX= v
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DISTVERSION= 2026
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PORTREVISION= 6
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= CSG and XTP: libraries for atomistic simulations
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WWW= https://www.votca.org/ \
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https://github.com/votca/votca
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LICENSE= APACHE20
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BROKEN_i386= undefined reference to `__atomic_load' # '
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PY_DEPENDS= \
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${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}xmltodict>0:devel/py-xmltodict@${PY_FLAVOR} \
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rdkit>0:science/rdkit
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BUILD_DEPENDS= bash:shells/bash \
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lmp:science/lammps \
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${PY_DEPENDS}
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LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \
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libecpint.so:science/libecpint \
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libexpat.so:textproc/expat2 \
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libfftw3.so:math/fftw3 \
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libgromacs_d.so:science/gromacs \
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libhdf5.so:science/hdf5 \
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libint2.so:science/libint2 \
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libsz.so:science/libaec \
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libxc.so:science/libxc
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RUN_DEPENDS= bash:shells/bash \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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${PY_DEPENDS}
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TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
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USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
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shebangfix
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USE_GITHUB= yes
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USE_LDCONFIG= yes
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SHEBANG_GLOB= *.sh *.pl *.py
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SHEBANG_FILES= tools/scripts/votca_compare tools/scripts/votca_help2doc \
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xtp/scripts/xtp_update_mapfile xtp/scripts/xtp_basisset xtp/share/benchmark/xtp_benchmark xtp/scripts/xtp_autogen_mapping \
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xtp/scripts/xtp_modify_jobfile \
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xtp/scripts/xtp_qmmm2qm
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CXXFLAGS+= -DBOOST_TIMER_ENABLE_DEPRECATED
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CMAKE_ON= BUILD_XTP \
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CMAKE_DISABLE_FIND_PACKAGE_SPHINX
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CMAKE_OFF= INJECT_MARCH_NATIVE
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CMAKE_ARGS= -DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD}
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CONFIGURE_ENV+= PYTHONDONTWRITEBYTECODE=1
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MAKE_ENV+= PYTHONDONTWRITEBYTECODE=1
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BINARY_ALIAS= python3=${PYTHON_CMD} gfortran=gfortran14
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OPTIONS_DEFINE= APPS
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OPTIONS_DEFAULT= APPS
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OPTIONS_SUB= yes
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APPS_DESC= Build applications
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APPS_CMAKE_BOOL= INSTALL_CSGAPPS
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post-install: # workaround for https://github.com/votca/votca/issues/1173
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@${RM} -r ${STAGEDIR}${PREFIX}/lib/python.
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do-test: # several tests fail, see https://github.com/votca/votca/issues/1098
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@cd ${BUILD_WRKSRC} && \
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${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
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${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
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${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test
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# tests as of 2026: 100% tests passed, 0 tests failed out of 248
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.include <bsd.port.mk>
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