diff --git a/science/votca/Makefile b/science/votca/Makefile index 0a05b64299e6..6c8ad2ba96bc 100644 --- a/science/votca/Makefile +++ b/science/votca/Makefile @@ -1,65 +1,65 @@ PORTNAME= votca DISTVERSIONPREFIX= v DISTVERSION= 2022 PORTREVISION= 2 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 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= -DPython_EXECUTABLE=${PYTHON_CMD} +CMAKE_ARGS= -DLOCALBASE=${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} ${MAKE_ARGS} test .include diff --git a/science/votca/files/patch-hdf5 b/science/votca/files/patch-hdf5 new file mode 100644 index 000000000000..24bcadb8e571 --- /dev/null +++ b/science/votca/files/patch-hdf5 @@ -0,0 +1,28 @@ +--- csg/src/libcsg/CMakeLists.txt.orig 2022-01-15 22:47:05 UTC ++++ csg/src/libcsg/CMakeLists.txt +@@ -14,8 +14,9 @@ if (TARGET Gromacs::libgromacs) + target_link_libraries(votca_csg PRIVATE Gromacs::libgromacs) + endif() + +- +-find_package(HDF5 COMPONENTS "CXX") ++set(HDF5_FOUND TRUE) ++set(HDF5_INCLUDE_DIRS "${LOCALBASE}/include") ++set(HDF5_LIBRARIES "-L${LOCALBASE}/lib -lhdf5 -lhdf5_cpp") + set_package_properties(HDF5 PROPERTIES TYPE RECOMMENDED PURPOSE "Used to read h5md data files") + if(HDF5_FOUND) + set(H5MD true) +--- xtp/CMakeLists.txt.orig 2022-01-15 22:47:05 UTC ++++ xtp/CMakeLists.txt +@@ -50,7 +50,10 @@ find_package(ecpint REQUIRED) + set_package_properties(ecpint PROPERTIES TYPE REQUIRED PURPOSE "Calculates Gaussian integrals over pseudo potentials") + message(STATUS "Found libecpint: ${ecpint_DIR}") + +-find_package(HDF5 1.8 REQUIRED COMPONENTS CXX) ++set(HDF5_FOUND TRUE) ++set(HDF5_VERSION 1.12) ++set(HDF5_INCLUDE_DIRS "${LOCALBASE}/include") ++set(HDF5_LIBRARIES "-L${LOCALBASE}/lib -lhdf5 -lhdf5_cpp") + set_package_properties(HDF5 PROPERTIES TYPE REQUIRED PURPOSE "Used to read/write HDF5 data files") + + if(HDF5_VERSION VERSION_GREATER 1.8)