67 lines
2.1 KiB
Makefile
67 lines
2.1 KiB
Makefile
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>
|