diff --git a/science/madness/Makefile b/science/madness/Makefile index cf7c2571253e..101820290b86 100644 --- a/science/madness/Makefile +++ b/science/madness/Makefile @@ -1,35 +1,41 @@ PORTNAME= madness -DISTVERSION= 0.10.1.20180823 -PORTREVISION= 19 +DISTVERSION= 2026.09.05 # upstream didn't make any releases for 11 years but keep making commits, so use the date for now (other distros do the same) CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Multiresolution adaptive numeric environment for scientific simulation WWW= https://github.com/m-a-d-n-e-s-s/madness LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/LICENSE -BUILD_DEPENDS= libsysinfo>0:devel/libsysinfo +BUILD_DEPENDS= nlohmann-json>0:devel/nlohmann-json \ + libsysinfo>0:devel/libsysinfo LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack \ - libmpich.so:net/mpich \ - libtcmalloc.so:devel/google-perftools \ + libmctc-lib.so:science/mctc-lib \ + libmpi.so:net/mpich \ + libs-dftd3.so:science/simple-dftd3 \ libxc.so:science/libxc +TEST_DEPENDS= googletest>0:devel/googletest + +USES= cmake:testing compiler:c++20-lang fortran localbase:ldflags python:build +USE_LDCONFIG= yes -USES= cmake compiler:c++14-lang fortran localbase:ldflags python:build USE_GITHUB= yes GH_ACCOUNT= m-a-d-n-e-s-s -GH_TAGNAME= ebb3fd7 -USE_LDCONFIG= yes +GH_TAGNAME= 0ea6e1a9e4fed5bb322b27ce638070b6c6361d1a CMAKE_ARGS= -DLAPACK_LIBRARIES:STRING="-L${LOCALBASE}/lib -llapack -lblas -L${LOCALBASE}/lib/gcc${GCC_DEFAULT} -lgcc_s" -DPYTHON_EXECUTABLE=${PYTHON_CMD} +CMAKE_ON= BUILD_SHARED_LIBS +CMAKE_OFF= BUILD_TESTING +CMAKE_TESTING_ON= BUILD_TESTING OPTIONS_DEFINE= TBB #OPTIONS_DEFAULT= TBB # oneTBB support needs to be fixed: https://github.com/m-a-d-n-e-s-s/madness/issues/366 TBB_DESC= Enables use of Intel Thread Building Blocks TBB_CMAKE_BOOL= ENABLE_TBB TBB_LIB_DEPENDS= libtbb.so:devel/tbb .include diff --git a/science/madness/distinfo b/science/madness/distinfo index 498c1ba855fe..66b8eb534ecd 100644 --- a/science/madness/distinfo +++ b/science/madness/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1535353560 -SHA256 (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = fe1901c335dfcff9323f6a6fde528a5a10998c21d3c21d727040ece2ffb55118 -SIZE (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = 6829265 +TIMESTAMP = 1788926999 +SHA256 (m-a-d-n-e-s-s-madness-2026.09.05-0ea6e1a9e4fed5bb322b27ce638070b6c6361d1a_GH0.tar.gz) = 0c283c8cc62407f575bc9182640f876acc446e52d0f05d325a6a78f902ed88d4 +SIZE (m-a-d-n-e-s-s-madness-2026.09.05-0ea6e1a9e4fed5bb322b27ce638070b6c6361d1a_GH0.tar.gz) = 36946576 diff --git a/science/madness/files/patch-src_CMakeLists.txt b/science/madness/files/patch-src_CMakeLists.txt deleted file mode 100644 index f61d753ca512..000000000000 --- a/science/madness/files/patch-src_CMakeLists.txt +++ /dev/null @@ -1,11 +0,0 @@ ---- src/CMakeLists.txt.orig 2018-08-27 06:57:22 UTC -+++ src/CMakeLists.txt -@@ -2,7 +2,7 @@ - - add_subdirectory(madness) - add_subdirectory(apps) --add_subdirectory(examples) -+#add_subdirectory(examples) - - install(FILES madness.h - DESTINATION "${MADNESS_INSTALL_INCLUDEDIR}" diff --git a/science/madness/files/patch-src_madness_world_thread.cc b/science/madness/files/patch-src_madness_world_thread.cc deleted file mode 100644 index fedcbc33bcf1..000000000000 --- a/science/madness/files/patch-src_madness_world_thread.cc +++ /dev/null @@ -1,22 +0,0 @@ ---- src/madness/world/thread.cc.orig 2018-08-24 00:32:22 UTC -+++ src/madness/world/thread.cc -@@ -44,6 +44,8 @@ - #include - #include - #include -+#include -+#include - - #if defined(HAVE_IBMBGQ) and defined(HPM) - extern "C" unsigned int HPM_Prof_init_thread(void); -@@ -248,8 +250,8 @@ namespace madness { - } - } - --#ifndef ON_A_MAC -- cpu_set_t mask; -+#if !defined(ON_A_MAC) && !defined(__FreeBSD__) // need to port to FreeBSD -+ cpuset_t mask; - CPU_ZERO(&mask); - for (int i=lo; i<=hi; ++i) CPU_SET(i,&mask); - if (sched_setaffinity(0, sizeof(mask), &mask) == -1) { diff --git a/science/madness/pkg-plist b/science/madness/pkg-plist index 14cb00f3e7be..58daa35f0b67 100644 --- a/science/madness/pkg-plist +++ b/science/madness/pkg-plist @@ -1,190 +1,382 @@ -bin/mcpfit +bin/DFdriver +bin/cc2 +bin/cis +bin/madqc bin/moldft +bin/molresponse +bin/mp2 bin/mraplot -bin/tdse -bin/tdse4 -include/chem/AC.h -include/chem/CC2.h -include/chem/CCPotentials.h -include/chem/CCStructures.h -include/chem/CalculationParameters.h -include/chem/SCF.h -include/chem/SCFOperators.h -include/chem/SCFProtocol.h -include/chem/TDHF.h -include/chem/atomutil.h -include/chem/cheminfo.h -include/chem/corepotential.h -include/chem/correlationfactor.h -include/chem/electronic_correlation_factor.h -include/chem/gth_pseudopotential.h -include/chem/molecular_optimizer.h -include/chem/molecularbasis.h -include/chem/molecule.h -include/chem/molopt.h -include/chem/mp2.h -include/chem/nemo.h -include/chem/pcm.h -include/chem/potentialmanager.h -include/chem/projector.h -include/chem/vibanal.h -include/chem/xcfunctional.h +bin/nemo +bin/oep +bin/plot2cube +bin/plot2plane +bin/pno +bin/zcis +bin/znemo +include/madchem.h include/madness.h +include/madness/chem/AC.h +include/madness/chem/Applications.hpp +include/madness/chem/BSHApply.h +include/madness/chem/CC2.h +include/madness/chem/CCLib.hpp +include/madness/chem/CCParameters.h +include/madness/chem/CCPotentials.h +include/madness/chem/CCStructures.h +include/madness/chem/CalculationParameters.h +include/madness/chem/Drivers.hpp +include/madness/chem/ESInterface.h +include/madness/chem/GuessFactory.h +include/madness/chem/InputWriter.hpp +include/madness/chem/IntegratorXX.h +include/madness/chem/MolecularOrbitals.h +include/madness/chem/NWChem.h +include/madness/chem/PNO.h +include/madness/chem/PNOF12Potentials.h +include/madness/chem/PNOGuessFunctions.h +include/madness/chem/PNOParameters.h +include/madness/chem/PNOStructures.h +include/madness/chem/PNOTensors.h +include/madness/chem/ParameterManager.hpp +include/madness/chem/PathManager.hpp +include/madness/chem/QCPropertyInterface.h +include/madness/chem/ResponseParameters.hpp +include/madness/chem/Restart.h +include/madness/chem/RestartPlan.h +include/madness/chem/Results.h +include/madness/chem/ResultsSummary.hpp +include/madness/chem/SAP.h +include/madness/chem/SCF.h +include/madness/chem/SCFOperators.h +include/madness/chem/SCFProtocol.h +include/madness/chem/SCFTargetAdapter.hpp +include/madness/chem/TDHF.h +include/madness/chem/VizManifest.hpp +include/madness/chem/atomutil.h +include/madness/chem/basis.h +include/madness/chem/ccpairfunction.h +include/madness/chem/corepotential.h +include/madness/chem/correlationfactor.h +include/madness/chem/diamagneticpotentialfactor.h +include/madness/chem/dispersion.h +include/madness/chem/distpm.h +include/madness/chem/electronic_correlation_factor.h +include/madness/chem/exchangeoperator.h +include/madness/chem/gaussian.h +include/madness/chem/gth_pseudopotential.h +include/madness/chem/localizer.h +include/madness/chem/lowrankfunction.h +include/madness/chem/masks_and_boxes.h +include/madness/chem/molecular_functors.h +include/madness/chem/molecular_optimizer.h +include/madness/chem/molecularbasis.h +include/madness/chem/molecule.h +include/madness/chem/molopt.h +include/madness/chem/mp2.h +include/madness/chem/mp3.h +include/madness/chem/nemo.h +include/madness/chem/oep.h +include/madness/chem/pcm.h +include/madness/chem/pointgroupoperator.h +include/madness/chem/pointgroupsymmetry.h +include/madness/chem/polynomial.h +include/madness/chem/potentialmanager.h +include/madness/chem/projector.h +include/madness/chem/vibanal.h +include/madness/chem/write_test_input.h +include/madness/chem/xcfunctional.h +include/madness/chem/zcis.h +include/madness/chem/znemo.h include/madness/config.h include/madness/constants.h include/madness/external/muParser/muParser.h include/madness/external/muParser/muParserBase.h include/madness/external/muParser/muParserBytecode.h include/madness/external/muParser/muParserCallback.h include/madness/external/muParser/muParserDLL.h include/madness/external/muParser/muParserDef.h include/madness/external/muParser/muParserError.h include/madness/external/muParser/muParserFixes.h include/madness/external/muParser/muParserInt.h include/madness/external/muParser/muParserStack.h include/madness/external/muParser/muParserTest.h include/madness/external/muParser/muParserToken.h include/madness/external/muParser/muParserTokenReader.h include/madness/external/tinyxml/tinystr.h include/madness/external/tinyxml/tinyxml.h include/madness/fortran_ctypes.h include/madness/madness_config.h +include/madness/misc/array_of_bools.h include/madness/misc/cfft.h -include/madness/misc/interpolation_1d.h +include/madness/misc/gnuplot.h +include/madness/misc/info.h +include/madness/misc/kahan_accumulator.h include/madness/misc/misc.h -include/madness/misc/phandler.h include/madness/misc/ran.h +include/madness/mra/QCCalculationParametersBase.h include/madness/mra/adquad.h +include/madness/mra/bc.h +include/madness/mra/commandlineparser.h include/madness/mra/convolution1d.h include/madness/mra/derivative.h include/madness/mra/displacements.h include/madness/mra/funcdefaults.h include/madness/mra/funcimpl.h include/madness/mra/funcplot.h include/madness/mra/function_common_data.h include/madness/mra/function_factory.h include/madness/mra/function_interface.h include/madness/mra/functypedefs.h include/madness/mra/gfit.h include/madness/mra/indexit.h +include/madness/mra/interpolation_1d.h +include/madness/mra/kernelrange.h include/madness/mra/key.h include/madness/mra/lbdeux.h include/madness/mra/leafop.h include/madness/mra/legendre.h +include/madness/mra/macrotaskpartitioner.h +include/madness/mra/macrotaskq.h +include/madness/mra/memory_measurement.h include/madness/mra/mra.h include/madness/mra/mraimpl.h +include/madness/mra/mw.h include/madness/mra/nonlinsol.h include/madness/mra/operator.h +include/madness/mra/operatorinfo.h +include/madness/mra/phandler.h include/madness/mra/power.h include/madness/mra/qmprop.h include/madness/mra/sdf_domainmask.h include/madness/mra/sdf_shape_3D.h include/madness/mra/simplecache.h include/madness/mra/twoscale.h include/madness/mra/vmra.h -include/madness/mra/vmra1.h +include/madness/tensor/SVDTensor.h include/madness/tensor/aligned.h include/madness/tensor/basetensor.h include/madness/tensor/cblas.h +include/madness/tensor/cblas_types.h include/madness/tensor/clapack.h include/madness/tensor/clapack_fortran.h include/madness/tensor/distributed_matrix.h include/madness/tensor/elem.h include/madness/tensor/gentensor.h +include/madness/tensor/jacobi.h +include/madness/tensor/lapacke_types.h +include/madness/tensor/linalg_wrappers.h include/madness/tensor/mxm.h include/madness/tensor/slice.h include/madness/tensor/solvers.h include/madness/tensor/srconf.h include/madness/tensor/systolic.h include/madness/tensor/tensor.h +include/madness/tensor/tensor_json.hpp include/madness/tensor/tensor_lapack.h include/madness/tensor/tensor_macros.h include/madness/tensor/tensor_spec.h include/madness/tensor/tensorexcept.h include/madness/tensor/tensoriter.h include/madness/tensor/tensoriter_spec.h include/madness/tensor/tensortrain.h include/madness/tensor/type_data.h include/madness/tensor/vector_factory.h include/madness/tensor/vmath.h include/madness/world/MADworld.h include/madness/world/archive.h include/madness/world/array_addons.h +include/madness/world/atomic_shared_ptr.h include/madness/world/atomicint.h include/madness/world/bgq_atomics.h include/madness/world/binary_fstream_archive.h include/madness/world/binsorter.h include/madness/world/buffer_archive.h +include/madness/world/cloud.h include/madness/world/deferred_cleanup.h include/madness/world/dependency_interface.h include/madness/world/dist_cache.h include/madness/world/distributed_id.h include/madness/world/dqueue.h include/madness/world/function_traits.h include/madness/world/future.h include/madness/world/group.h -include/madness/world/info.h include/madness/world/madness_exception.h include/madness/world/mem_func_wrapper.h include/madness/world/meta.h include/madness/world/mpi_archive.h include/madness/world/nodefaults.h include/madness/world/parallel_archive.h +include/madness/world/parallel_dc_archive.h include/madness/world/parsec.h include/madness/world/posixmem.h include/madness/world/print.h include/madness/world/print_seq.h include/madness/world/range.h +include/madness/world/ranks_and_hosts.h include/madness/world/safempi.h include/madness/world/stack.h include/madness/world/stubmpi.h include/madness/world/taskfn.h +include/madness/world/test_utilities.h include/madness/world/text_fstream_archive.h include/madness/world/thread.h +include/madness/world/thread_binding.h +include/madness/world/thread_info.h +include/madness/world/thread_specific.h include/madness/world/timers.h +include/madness/world/timing_utilities.h include/madness/world/type_traits.h include/madness/world/uniqueid.h +include/madness/world/units.h include/madness/world/vector.h include/madness/world/vector_archive.h include/madness/world/world.h include/madness/world/world_object.h include/madness/world/world_task_queue.h include/madness/world/worldam.h include/madness/world/worlddc.h include/madness/world/worldgop.h include/madness/world/worldhash.h include/madness/world/worldhashmap.h +include/madness/world/worldinit.h include/madness/world/worldmem.h include/madness/world/worldmpi.h include/madness/world/worldmutex.h include/madness/world/worldpapi.h include/madness/world/worldprofile.h include/madness/world/worldptr.h include/madness/world/worldref.h include/madness/world/worldrmi.h include/madness/world/worldtypes.h lib/cmake/madness/madness-config-version.cmake lib/cmake/madness/madness-config.cmake 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