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PORTNAME= votca
DISTVERSIONPREFIX= v
DISTVERSION= 2022
PORTREVISION= 6
CATEGORIES= science
PATCH_SITES= https://github.com/${GH_ACCOUNT}/${PORTNAME}/commit/
PATCHFILES= 078c6814797749cd1b92a2b19f0302265ccf6463.patch:-p1 # fix testsuite build
MAINTAINER= yuri@FreeBSD.org
COMMENT= CSG and XTP: libraries for atomistic simulations
WWW= https://github.com/votca/votca
LICENSE= APACHE20
BROKEN_i386= undefined reference to `__atomic_load'
PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
rdkit>0:science/rdkit
BUILD_DEPENDS= bash:shells/bash \
lmp:science/lammps \
${PY_DEPENDS}
LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \
libecpint.so:science/libecpint \
libexpat.so:textproc/expat2 \
libfftw3.so:math/fftw3 \
libgromacs_d.so:science/gromacs \
libhdf5.so:science/hdf5 \
libint2.so:science/libint2 \
libsz.so:science/libaec \
libxc.so:science/libxc
RUN_DEPENDS= bash:shells/bash \
${PYNUMPY} \
${PY_DEPENDS}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
shebangfix
USE_GITHUB= yes
USE_LDCONFIG= yes
SHEBANG_GLOB= *.sh *.pl *.py
SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
tools/scripts/votca_compare.in tools/scripts/votca_help2doc.in \
xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/share/benchmark/xtp_benchmark.in xtp/scripts/xtp_autogen_mapping.in \
xtp/scripts/xtp_modify_jobfile.in \
xtp/scripts/xtp_qmmm2qm.in
CMAKE_ON= BUILD_XTP
CMAKE_ARGS= -DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD}
OPTIONS_DEFINE= APPS
OPTIONS_DEFAULT= APPS
OPTIONS_SUB= yes
APPS_DESC= Build applications
APPS_CMAKE_BOOL= BUILD_CSGAPPS
do-test:
@cd ${BUILD_WRKSRC} && \
${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test
.include <bsd.port.mk>
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