diff --git a/science/qmcpack/Makefile b/science/qmcpack/Makefile index 3275a670a9df..bf22b3b00ae5 100644 --- a/science/qmcpack/Makefile +++ b/science/qmcpack/Makefile @@ -1,64 +1,64 @@ PORTNAME= qmcpack DISTVERSIONPREFIX= v -DISTVERSION= 3.15.0 -PORTREVISION= 6 +DISTVERSION= 3.17.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Many-body ab initio Quantum Monte Carlo code for quantum chemistry -WWW= https://www.qmcpack.org/ +WWW= https://www.qmcpack.org/ \ + https://github.com/QMCPACK/qmcpack LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_i386= undefined reference to `__atomic_load' LIB_DEPENDS= libboost_system.so:devel/boost-libs \ libfftw3.so:math/fftw3 \ libhdf5.so:science/hdf5 \ libmpich.so:net/mpich \ libopenblas.so:math/openblas \ libsz.so:science/libaec TEST_DEPENDS= bash:shells/bash USES= cmake:testing compiler:c++17-lang fortran gnome localbase:ldflags pkgconfig python shebangfix USE_GNOME= libxml2 USE_GITHUB= yes GH_ACCOUNT= ${PORTNAME:tu} SHEBANG_FILES= src/QMCTools/gpaw4qmcpack.py \ ${NEXUS_PLIST_FILES:C/^/nexus\//} SHEBANG_GLOB= check.sh CMAKE_OFF= BUILD_UNIT_TESTS CMAKE_ARGS= -DFREEBSD_PYTHON_VER=${PYTHON_VER} CMAKE_TESTING_ON= BUILD_UNIT_TESTS # many tests fail, see https://github.com/QMCPACK/qmcpack/issues/4274 PROGS= convert4qmc convertpw4qmc gpaw4qmcpack.py ppconvert qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings PLIST_FILES= ${PROGS:C/^/bin\//} BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= NEXUS OPTIONS_DEFAULT= NEXUS OPTIONS_SUB= yes NEXUS_DESC= Install Nexus (workflow utility) alongside QMCPACK NEXUS_CMAKE_BOOL= INSTALL_NEXUS NEXUS_PY_DEPENDS= ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR} NEXUS_BUILD_DEPENDS= ${NEXUS_PY_DEPENDS} NEXUS_RUN_DEPENDS= ${NEXUS_PY_DEPENDS} NEXUS_PLIST_FILES= bin/eshdf \ bin/nxs-redo \ bin/nxs-sim \ bin/nxs-test \ bin/qdens \ bin/qdens-radial \ bin/qmc-fit \ bin/qmca .include <bsd.port.mk> diff --git a/science/qmcpack/distinfo b/science/qmcpack/distinfo index a7c920cad7f5..1bbc215f233c 100644 --- a/science/qmcpack/distinfo +++ b/science/qmcpack/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1665201281 -SHA256 (QMCPACK-qmcpack-v3.15.0_GH0.tar.gz) = cab0b78a481bac9f74d44d2ab5314443d5fb5891c5fbda4b9a46920c2aea6839 -SIZE (QMCPACK-qmcpack-v3.15.0_GH0.tar.gz) = 120993890 +TIMESTAMP = 1734220039 +SHA256 (QMCPACK-qmcpack-v3.17.1_GH0.tar.gz) = 5318e69a46c035986e560ea3d4c79dc273b67974f01715c93b017ce2a0098399 +SIZE (QMCPACK-qmcpack-v3.17.1_GH0.tar.gz) = 122344183 diff --git a/science/qmcpack/files/patch-CMakeLists.txt b/science/qmcpack/files/patch-CMakeLists.txt index 7e555b7a8aff..b86e4b24b7b5 100644 --- a/science/qmcpack/files/patch-CMakeLists.txt +++ b/science/qmcpack/files/patch-CMakeLists.txt @@ -1,20 +1,20 @@ ---- CMakeLists.txt.orig 2022-09-28 23:03:18 UTC +--- CMakeLists.txt.orig 2023-08-25 11:42:03 UTC +++ CMakeLists.txt -@@ -292,7 +292,7 @@ set(CMAKE_CXX_EXTENSIONS OFF) +@@ -303,7 +303,7 @@ include(Testlibstdc++) include(Testlibstdc++) # Check that a C++ standard library is configured properly -include(TestCxx17Library) +#include(TestCxx17Library) # this test fails for clang-14 from base on 13-STABLE #----------------------------------------------------------------------- # SETUP SANITIZERS FLAGS -@@ -1043,7 +1043,7 @@ include(CTest) +@@ -1063,7 +1063,7 @@ include(CTest) #------------------------------------------------------------------- # Verify Python3 available #------------------------------------------------------------------- -find_package(Python3) +find_package(Python3 ${FREEBSD_PYTHON_VER} EXACT) if(NOT Python3_FOUND) message(FATAL_ERROR "Could not find required python3") endif(NOT Python3_FOUND) diff --git a/science/qmcpack/files/patch-external__codes_mpi__wrapper_mpi3_include_mpi3_detail_package.hpp b/science/qmcpack/files/patch-external__codes_mpi__wrapper_mpi3_include_mpi3_detail_package.hpp new file mode 100644 index 000000000000..74158d89089e --- /dev/null +++ b/science/qmcpack/files/patch-external__codes_mpi__wrapper_mpi3_include_mpi3_detail_package.hpp @@ -0,0 +1,11 @@ +--- external_codes/mpi_wrapper/mpi3/include/mpi3/detail/package.hpp.orig 2024-12-15 00:09:27 UTC ++++ external_codes/mpi_wrapper/mpi3/include/mpi3/detail/package.hpp +@@ -24,7 +24,7 @@ struct package : buffer { + + public: + explicit package(communicator& comm, buffer::size_type n = 0) +- : buffer{n}, bcomm_{reinterpret_cast<basic_communicator&>(comm)} { // NOLINT(cppcoreguidelines-pro-type-reinterpret-cast) TODO(correaa) break cyclic dependency of classes ++ : buffer(static_cast<size_t>(n)), bcomm_{reinterpret_cast<basic_communicator&>(comm)} { // NOLINT(cppcoreguidelines-pro-type-reinterpret-cast) TODO(correaa) break cyclic dependency of classes + reserve(n); + } + package(package const&) = delete;