diff --git a/science/votca/Makefile b/science/votca/Makefile index eda47521526d..7c69fcdc7115 100644 --- a/science/votca/Makefile +++ b/science/votca/Makefile @@ -1,70 +1,70 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 2024 +DISTVERSION= 2024.1 CATEGORIES= science 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= \ ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}xmltodict>0:devel/py-xmltodict@${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 csg/scripts/csg_inverse \ tools/scripts/votca_compare tools/scripts/votca_help2doc \ xtp/scripts/xtp_update_mapfile xtp/scripts/xtp_basisset xtp/share/benchmark/xtp_benchmark xtp/scripts/xtp_autogen_mapping \ xtp/scripts/xtp_modify_jobfile \ xtp/scripts/xtp_qmmm2qm CXXFLAGS+= -DBOOST_TIMER_ENABLE_DEPRECATED CMAKE_ON= BUILD_XTP \ CMAKE_DISABLE_FIND_PACKAGE_SPHINX CMAKE_ARGS= -DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD} BINARY_ALIAS= python3=${PYTHON_CMD} OPTIONS_DEFINE= APPS OPTIONS_DEFAULT= APPS OPTIONS_SUB= yes APPS_DESC= Build applications APPS_CMAKE_BOOL= INSTALL_CSGAPPS do-test: # several tests fail, see https://github.com/votca/votca/issues/1098 @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} ${MAKE_ARGS} test .include diff --git a/science/votca/distinfo b/science/votca/distinfo index e805144d5840..81d9796601bd 100644 --- a/science/votca/distinfo +++ b/science/votca/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1711580254 -SHA256 (votca-votca-v2024_GH0.tar.gz) = be1f8ad3de2ce86f0c01014aa5358c181f128a847bc4508ba0a4bffd5c82a1cf -SIZE (votca-votca-v2024_GH0.tar.gz) = 38976012 +TIMESTAMP = 1721202616 +SHA256 (votca-votca-v2024.1_GH0.tar.gz) = 74d447f976a7d5c05ec65ab99f52b75379cafa3b40b8bc3b9b328f8402bc53dc +SIZE (votca-votca-v2024.1_GH0.tar.gz) = 41326889 diff --git a/science/votca/files/patch-hdf5 b/science/votca/files/patch-hdf5 deleted file mode 100644 index 24bcadb8e571..000000000000 --- a/science/votca/files/patch-hdf5 +++ /dev/null @@ -1,28 +0,0 @@ ---- csg/src/libcsg/CMakeLists.txt.orig 2022-01-15 22:47:05 UTC -+++ csg/src/libcsg/CMakeLists.txt -@@ -14,8 +14,9 @@ if (TARGET Gromacs::libgromacs) - target_link_libraries(votca_csg PRIVATE Gromacs::libgromacs) - endif() - -- --find_package(HDF5 COMPONENTS "CXX") -+set(HDF5_FOUND TRUE) -+set(HDF5_INCLUDE_DIRS "${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)