git: bb076f11437b - main - science/madness: update 0.10.1.20180823 → 2026.09.05
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Date: Wed, 09 Sep 2026 07:49:19 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=bb076f11437b9e18354c0edad61b5faca32b662c
commit bb076f11437b9e18354c0edad61b5faca32b662c
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2026-09-09 04:58:37 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2026-09-09 07:48:36 +0000
science/madness: update 0.10.1.20180823 → 2026.09.05
---
science/madness/Makefile | 22 +-
science/madness/distinfo | 6 +-
science/madness/files/patch-src_CMakeLists.txt | 11 -
.../files/patch-src_madness_world_thread.cc | 22 --
science/madness/pkg-plist | 262 ++++++++++++++++++---
5 files changed, 244 insertions(+), 79 deletions(-)
diff --git a/science/madness/Makefile b/science/madness/Makefile
index cf7c2571253e..101820290b86 100644
--- a/science/madness/Makefile
+++ b/science/madness/Makefile
@@ -1,6 +1,5 @@
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
@@ -10,20 +9,27 @@ 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=${PYTHON_CMD}
+CMAKE_ON= BUILD_SHARED_LIBS
+CMAKE_OFF= BUILD_TESTING
+CMAKE_TESTING_ON= BUILD_TESTING
OPTIONS_DEFINE= TBB
#OPTIONS_DEFAULT= TBB # oneTBB support needs to be fixed: https://github.com/m-a-d-n-e-s-s/madness/issues/366
diff --git a/science/madness/distinfo b/science/madness/distinfo
index 498c1ba855fe..66b8eb534ecd 100644
--- a/science/madness/distinfo
+++ b/science/madness/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1535353560
-SHA256 (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = fe1901c335dfcff9323f6a6fde528a5a10998c21d3c21d727040ece2ffb55118
-SIZE (m-a-d-n-e-s-s-madness-0.10.1.20180823-ebb3fd7_GH0.tar.gz) = 6829265
+TIMESTAMP = 1788926999
+SHA256 (m-a-d-n-e-s-s-madness-2026.09.05-0ea6e1a9e4fed5bb322b27ce638070b6c6361d1a_GH0.tar.gz) = 0c283c8cc62407f575bc9182640f876acc446e52d0f05d325a6a78f902ed88d4
+SIZE (m-a-d-n-e-s-s-madness-2026.09.05-0ea6e1a9e4fed5bb322b27ce638070b6c6361d1a_GH0.tar.gz) = 36946576
diff --git a/science/madness/files/patch-src_CMakeLists.txt b/science/madness/files/patch-src_CMakeLists.txt
deleted file mode 100644
index f61d753ca512..000000000000
--- a/science/madness/files/patch-src_CMakeLists.txt
+++ /dev/null
@@ -1,11 +0,0 @@
---- src/CMakeLists.txt.orig 2018-08-27 06:57:22 UTC
-+++ src/CMakeLists.txt
-@@ -2,7 +2,7 @@
-
- add_subdirectory(madness)
- add_subdirectory(apps)
--add_subdirectory(examples)
-+#add_subdirectory(examples)
-
- install(FILES madness.h
- DESTINATION "${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 <madness/world/atomicint.h>
- #include <cstring>
- #include <fstream>
-+#include <sys/param.h>
-+#include <sys/cpuset.h>
-
- #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
@@ -1,35 +1,92 @@
-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
@@ -49,12 +106,17 @@ 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
@@ -67,14 +129,22 @@ 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
@@ -82,21 +152,26 @@ 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
@@ -110,11 +185,13 @@ 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
@@ -123,27 +200,34 @@ 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
@@ -154,6 +238,7 @@ 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
@@ -167,8 +252,7 @@ lib/cmake/madness/madness-config-version.cmake
lib/cmake/madness/madness-config.cmake
lib/cmake/madness/madness-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/madness/madness-targets.cmake
-lib/cmake/madness/madworld-targets-%%CMAKE_BUILD_TYPE%%.cmake
-lib/cmake/madness/madworld-targets.cmake
+lib/cmake/madness/modules/FindTBB.cmake
lib/libMADchem.so
lib/libMADlinalg.so
lib/libMADmisc.so
@@ -181,6 +265,11 @@ lib/libmadness.so
libdata/pkgconfig/MADNESS.pc
%%DATADIR%%/0.10.1/data/6-31g
%%DATADIR%%/0.10.1/data/autocorr
+%%DATADIR%%/0.10.1/data/b-spline-deriv1.txt
+%%DATADIR%%/0.10.1/data/b-spline-deriv2.txt
+%%DATADIR%%/0.10.1/data/b-spline-deriv3.txt
+%%DATADIR%%/0.10.1/data/ble-first.txt
+%%DATADIR%%/0.10.1/data/ble-second.txt
%%DATADIR%%/0.10.1/data/coeffs
%%DATADIR%%/0.10.1/data/gaussleg
%%DATADIR%%/0.10.1/data/mcp
@@ -188,3 +277,106 @@ libdata/pkgconfig/MADNESS.pc
%%DATADIR%%/0.10.1/data/mcp_guess
%%DATADIR%%/0.10.1/data/sto-3g
%%DATADIR%%/0.10.1/data/sto-6g
+%%DATADIR%%/0.10.1/data/structure_library
+%%DATADIR%%/0.10.1/examples/qc/.gitignore
+%%DATADIR%%/0.10.1/examples/qc/README.md
+%%DATADIR%%/0.10.1/examples/qc/cis_he_singlets/check.json
+%%DATADIR%%/0.10.1/examples/qc/cis_he_singlets/cis_he_singlets.in
+%%DATADIR%%/0.10.1/examples/qc/cis_he_singlets/reference/cis_he_singlets.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/cis_he_singlets/reference/cis_he_singlets.out
+%%DATADIR%%/0.10.1/examples/qc/cis_he_singlets/run.sh
+%%DATADIR%%/0.10.1/examples/qc/lrcc2_he_excited/check.json
+%%DATADIR%%/0.10.1/examples/qc/lrcc2_he_excited/lrcc2_he_excited.in
+%%DATADIR%%/0.10.1/examples/qc/lrcc2_he_excited/reference/lrcc2_he_excited.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/lrcc2_he_excited/reference/lrcc2_he_excited.out
+%%DATADIR%%/0.10.1/examples/qc/lrcc2_he_excited/run.sh
+%%DATADIR%%/0.10.1/examples/qc/mp2_he_corr/check.json
+%%DATADIR%%/0.10.1/examples/qc/mp2_he_corr/mp2_he_corr.in
+%%DATADIR%%/0.10.1/examples/qc/mp2_he_corr/reference/mp2_he_corr.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/mp2_he_corr/reference/mp2_he_corr.out
+%%DATADIR%%/0.10.1/examples/qc/mp2_he_corr/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_boys/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_boys/nemo_h2o_boys.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_boys/reference/nemo_h2o_boys.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_boys/reference/nemo_h2o_boys.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_boys/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_canon/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_canon/nemo_h2o_canon.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_canon/reference/nemo_h2o_canon.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_canon/reference/nemo_h2o_canon.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_canon/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_new/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_new/nemo_h2o_new.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_new/reference/nemo_h2o_new.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_new/reference/nemo_h2o_new.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_h2o_new/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_hf/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_hf/nemo_he_hf.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_hf/reference/nemo_he_hf.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_hf/reference/nemo_he_hf.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_hf/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_varyk/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_varyk/nemo_he_varyk.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_varyk/reference/nemo_he_varyk.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_varyk/reference/nemo_he_varyk.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_he_varyk/run.sh
+%%DATADIR%%/0.10.1/examples/qc/nemo_lih_optimize/check.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_lih_optimize/nemo_lih_optimize.in
+%%DATADIR%%/0.10.1/examples/qc/nemo_lih_optimize/reference/nemo_lih_optimize.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/nemo_lih_optimize/reference/nemo_lih_optimize.out
+%%DATADIR%%/0.10.1/examples/qc/nemo_lih_optimize/run.sh
+%%DATADIR%%/0.10.1/examples/qc/oep_be_oaep/check.json
+%%DATADIR%%/0.10.1/examples/qc/oep_be_oaep/oep_be_oaep.in
+%%DATADIR%%/0.10.1/examples/qc/oep_be_oaep/reference/oep_be_oaep.calc_info.json
+%%DATADIR%%/0.10.1/examples/qc/oep_be_oaep/reference/oep_be_oaep.out
+%%DATADIR%%/0.10.1/examples/qc/oep_be_oaep/run.sh
+%%DATADIR%%/0.10.1/examples/qc/scf_h2o_hf/check.json
+%%DATADIR%%/0.10.1/examples/qc/scf_h2o_hf/reference/scf_h2o_hf.calc_info.json
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