Date: Thu, 4 Jan 2024 05:48:44 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 232f9aaebe0e - main - science/sirius: update 7.4.3 =?utf-8?Q?=E2=86=92?= 7.5.0 Message-ID: <202401040548.4045mi7s044580@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=232f9aaebe0ec9153201618b078a793bb99e3bd5 commit 232f9aaebe0ec9153201618b078a793bb99e3bd5 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2024-01-04 04:53:54 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2024-01-04 05:48:35 +0000 science/sirius: update 7.4.3 → 7.5.0 Reported by: portscout --- science/sirius/Makefile | 6 +- science/sirius/distinfo | 6 +- .../sirius/files/patch-src_core_ostream__tools.hpp | 12 ++ science/sirius/pkg-plist | 162 ++++++++++++--------- 4 files changed, 114 insertions(+), 72 deletions(-) diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 5cf96e487e60..64eb5187650c 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,7 +1,6 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.4.3 -PORTREVISION= 3 +DISTVERSION= 7.5.0 CATEGORIES= science PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius" @@ -29,6 +28,8 @@ USE_GITHUB= yes GH_ACCOUNT= electronic-structure GH_PROJECT= SIRIUS +CMAKE_OFF= SIRIUS_USE_MEMORY_POOL # depends on umpire - not yet ported + OPTIONS_DEFINE= NLCGLIB OPTIONS_SINGLE= MPI OPTIONS_SINGLE_MPI= MPICH OPENMPI @@ -45,5 +46,6 @@ MPICH_USES= mpi:mpich OPENMPI_USES= mpi:openmpi # many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760 +# 7.5.0: tests fail to build, see https://github.com/electronic-structure/SIRIUS/issues/947 .include <bsd.port.mk> diff --git a/science/sirius/distinfo b/science/sirius/distinfo index 56ac1b7c4d09..b2491b4c010c 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1689291722 -SHA256 (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec -SIZE (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 62761844 +TIMESTAMP = 1704338999 +SHA256 (electronic-structure-SIRIUS-v7.5.0_GH0.tar.gz) = c583f88ffc02e9acac24e786bc35c7c32066882d2f70a1e0c14b5780b510365d +SIZE (electronic-structure-SIRIUS-v7.5.0_GH0.tar.gz) = 29237413 diff --git a/science/sirius/files/patch-src_core_ostream__tools.hpp b/science/sirius/files/patch-src_core_ostream__tools.hpp new file mode 100644 index 000000000000..83c5dfe790a0 --- /dev/null +++ b/science/sirius/files/patch-src_core_ostream__tools.hpp @@ -0,0 +1,12 @@ +- workaround for https://github.com/electronic-structure/SIRIUS/issues/946 + +--- src/core/ostream_tools.hpp.orig 2024-01-04 03:41:15 UTC ++++ src/core/ostream_tools.hpp +@@ -29,6 +29,7 @@ + #include <iomanip> + #include <vector> + #include <cmath> ++#include <sstream> + + namespace sirius { + diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 3dd32ca587aa..7a6a21515c53 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -8,76 +8,119 @@ bin/upf_to_json bin/upf_to_json.py include/sirius/input_schema.hpp include/sirius/sirius.mod -include/sirius/src/SDDK/hdf5_tree.hpp -include/sirius/src/SDDK/memory.hpp -include/sirius/src/SDDK/omp.hpp -include/sirius/src/SDDK/serialize_mdarray.hpp -include/sirius/src/SDDK/serializer.hpp -include/sirius/src/SDDK/splindex.hpp -include/sirius/src/SDDK/type_definition.hpp -include/sirius/src/SDDK/wave_functions.hpp include/sirius/src/_header_file_template.hpp include/sirius/src/api/error_codes.hpp -include/sirius/src/band/band.hpp -include/sirius/src/band/davidson.hpp -include/sirius/src/band/residuals.hpp include/sirius/src/beta_projectors/beta_projectors.hpp include/sirius/src/beta_projectors/beta_projectors_base.hpp include/sirius/src/beta_projectors/beta_projectors_gradient.hpp include/sirius/src/beta_projectors/beta_projectors_strain_deriv.hpp -include/sirius/src/constants.hpp include/sirius/src/context/config.hpp include/sirius/src/context/simulation_context.hpp include/sirius/src/context/simulation_parameters.hpp +include/sirius/src/core/acc/acc.hpp +include/sirius/src/core/acc/acc_blas.hpp +include/sirius/src/core/acc/acc_blas_api.hpp +include/sirius/src/core/acc/acc_common.hpp +include/sirius/src/core/acc/acc_lapack.hpp +include/sirius/src/core/acc/acc_runtime.hpp +include/sirius/src/core/acc/cuda_timer.hpp +include/sirius/src/core/acc/cusolver.hpp +include/sirius/src/core/acc/diag_mm.hpp +include/sirius/src/core/acc/magma.hpp +include/sirius/src/core/acc/magma_threadsetting.h +include/sirius/src/core/acc/nvtx_profiler.hpp +include/sirius/src/core/acc/rocsolver.hpp +include/sirius/src/core/any_ptr.hpp +include/sirius/src/core/cmd_args.hpp +include/sirius/src/core/constants.hpp +include/sirius/src/core/env/env.hpp +include/sirius/src/core/fft/fft.hpp +include/sirius/src/core/fft/fft3d_grid.hpp +include/sirius/src/core/fft/gvec.hpp +include/sirius/src/core/hdf5_tree.hpp +include/sirius/src/core/json.hpp +include/sirius/src/core/la/blacs_grid.hpp +include/sirius/src/core/la/blas_lapack.h +include/sirius/src/core/la/dmatrix.hpp +include/sirius/src/core/la/eigenproblem.hpp +include/sirius/src/core/la/eigensolver.hpp +include/sirius/src/core/la/inverse_sqrt.hpp +include/sirius/src/core/la/linalg.hpp +include/sirius/src/core/la/linalg_base.hpp +include/sirius/src/core/la/linalg_spla.hpp +include/sirius/src/core/la/scalapack.h +include/sirius/src/core/math_tools.hpp +include/sirius/src/core/memory.hpp +include/sirius/src/core/mpi/communicator.hpp +include/sirius/src/core/mpi/mpi_grid.hpp +include/sirius/src/core/mpi/pstdout.hpp +include/sirius/src/core/nlohmann_json.hpp +include/sirius/src/core/omp.hpp +include/sirius/src/core/ostream_tools.hpp +include/sirius/src/core/packed_index.hpp +include/sirius/src/core/power.hpp +include/sirius/src/core/profiler.hpp +include/sirius/src/core/r3/r3.hpp +include/sirius/src/core/rt_graph.hpp +include/sirius/src/core/rte/rte.hpp +include/sirius/src/core/serialize_mdarray.hpp +include/sirius/src/core/serializer.hpp +include/sirius/src/core/sf/sbessel.hpp +include/sirius/src/core/sf/specfunc.hpp +include/sirius/src/core/sht/gaunt.hpp +include/sirius/src/core/sht/lebedev_grids.hpp +include/sirius/src/core/sht/sht.hpp +include/sirius/src/core/sirius_version.hpp +include/sirius/src/core/splindex.hpp +include/sirius/src/core/string_tools.hpp +include/sirius/src/core/strong_type.hpp +include/sirius/src/core/system_tools.hpp +include/sirius/src/core/time_tools.hpp +include/sirius/src/core/traits.hpp +include/sirius/src/core/typedefs.hpp +include/sirius/src/core/wf/wave_functions.hpp include/sirius/src/density/augmentation_operator.hpp include/sirius/src/density/density.hpp +include/sirius/src/density/density_matrix.hpp include/sirius/src/density/occupation_matrix.hpp -include/sirius/src/density/paw_density.hpp include/sirius/src/dft/dft_ground_state.hpp include/sirius/src/dft/energy.hpp include/sirius/src/dft/lattice_relaxation.hpp include/sirius/src/dft/smearing.hpp -include/sirius/src/fft/fft.hpp -include/sirius/src/fft/fft3d_grid.hpp -include/sirius/src/fft/gvec.hpp include/sirius/src/function3d/field4d.hpp +include/sirius/src/function3d/make_periodic_function.hpp +include/sirius/src/function3d/paw_field4d.hpp include/sirius/src/function3d/periodic_function.hpp include/sirius/src/function3d/smooth_periodic_function.hpp include/sirius/src/function3d/spheric_function.hpp +include/sirius/src/function3d/spheric_function_set.hpp include/sirius/src/geometry/force.hpp include/sirius/src/geometry/non_local_functor.hpp include/sirius/src/geometry/stress.hpp include/sirius/src/geometry/wavefunction_strain_deriv.hpp -include/sirius/src/gpu/acc.hpp -include/sirius/src/gpu/acc_blas.hpp -include/sirius/src/gpu/acc_blas_api.hpp -include/sirius/src/gpu/acc_common.hpp -include/sirius/src/gpu/acc_runtime.hpp -include/sirius/src/gpu/cuda_timer.hpp -include/sirius/src/gpu/cusolver.hpp -include/sirius/src/gpu/fft_kernels.hpp -include/sirius/src/gpu/magma.hpp -include/sirius/src/gpu/magma_threadsetting.h +include/sirius/src/hamiltonian/check_wave_functions.hpp +include/sirius/src/hamiltonian/davidson.hpp +include/sirius/src/hamiltonian/diagonalize.hpp +include/sirius/src/hamiltonian/diagonalize_fp.hpp +include/sirius/src/hamiltonian/diagonalize_pp.hpp +include/sirius/src/hamiltonian/generate_subspace_matrix.hpp include/sirius/src/hamiltonian/hamiltonian.hpp +include/sirius/src/hamiltonian/initialize_subspace.hpp include/sirius/src/hamiltonian/local_operator.hpp include/sirius/src/hamiltonian/non_local_operator.hpp +include/sirius/src/hamiltonian/non_local_operator_base.hpp +include/sirius/src/hamiltonian/pseudopotential_hmatrix.hpp +include/sirius/src/hamiltonian/residuals.hpp include/sirius/src/hubbard/hubbard.hpp include/sirius/src/hubbard/hubbard_matrix.hpp include/sirius/src/k_point/k_point.hpp include/sirius/src/k_point/k_point_set.hpp include/sirius/src/lapw/generate_alm_block.hpp +include/sirius/src/lapw/generate_gvec_ylm.hpp +include/sirius/src/lapw/generate_sbessel_mt.hpp include/sirius/src/lapw/matching_coefficients.hpp -include/sirius/src/linalg/blacs_grid.hpp -include/sirius/src/linalg/blas_lapack.h -include/sirius/src/linalg/dmatrix.hpp -include/sirius/src/linalg/eigenproblem.hpp -include/sirius/src/linalg/eigensolver.hpp -include/sirius/src/linalg/inverse_sqrt.hpp -include/sirius/src/linalg/linalg.hpp -include/sirius/src/linalg/linalg_base.hpp -include/sirius/src/linalg/linalg_spla.hpp -include/sirius/src/linalg/r3.hpp -include/sirius/src/linalg/scalapack.h +include/sirius/src/lapw/step_function.hpp +include/sirius/src/lapw/sum_fg_fl_yg.hpp include/sirius/src/mixer/anderson_mixer.hpp include/sirius/src/mixer/anderson_stable_mixer.hpp include/sirius/src/mixer/broyden2_mixer.hpp @@ -85,35 +128,36 @@ include/sirius/src/mixer/linear_mixer.hpp include/sirius/src/mixer/mixer.hpp include/sirius/src/mixer/mixer_factory.hpp include/sirius/src/mixer/mixer_functions.hpp -include/sirius/src/mpi/communicator.hpp -include/sirius/src/mpi/mpi_grid.hpp -include/sirius/src/mpi/pstdout.hpp include/sirius/src/multi_cg/multi_cg.hpp include/sirius/src/nlcglib/adaptor.hpp include/sirius/src/nlcglib/apply_hamiltonian.hpp +include/sirius/src/nlcglib/call_nlcg.hpp +include/sirius/src/nlcglib/inverse_overlap.hpp +include/sirius/src/nlcglib/overlap.hpp +include/sirius/src/nlcglib/preconditioner/diag_mm.hpp +include/sirius/src/nlcglib/preconditioner/ultrasoft_precond_k.hpp +include/sirius/src/nlcglib/ultrasoft_precond.hpp include/sirius/src/potential/potential.hpp include/sirius/src/potential/xc_functional.hpp include/sirius/src/potential/xc_functional_base.hpp -include/sirius/src/pseudopotential_hmatrix.hpp include/sirius/src/radial/radial_grid.hpp include/sirius/src/radial/radial_integrals.hpp include/sirius/src/radial/radial_solver.hpp include/sirius/src/radial/spline.hpp -include/sirius/src/sht/gaunt.hpp -include/sirius/src/sht/lebedev_grids.hpp -include/sirius/src/sht/sht.hpp include/sirius/src/sirius.hpp -include/sirius/src/sirius_version.hpp -include/sirius/src/specfunc/sbessel.hpp -include/sirius/src/specfunc/specfunc.hpp include/sirius/src/symmetry/check_gvec.hpp include/sirius/src/symmetry/crystal_symmetry.hpp include/sirius/src/symmetry/get_irreducible_reciprocal_mesh.hpp include/sirius/src/symmetry/lattice.hpp include/sirius/src/symmetry/rotation.hpp -include/sirius/src/symmetry/symmetrize.hpp +include/sirius/src/symmetry/symmetrize_density_matrix.hpp +include/sirius/src/symmetry/symmetrize_field4d.hpp +include/sirius/src/symmetry/symmetrize_forces.hpp +include/sirius/src/symmetry/symmetrize_mt_function.hpp +include/sirius/src/symmetry/symmetrize_occupation_matrix.hpp +include/sirius/src/symmetry/symmetrize_pw_function.hpp +include/sirius/src/symmetry/symmetrize_stress_tensor.hpp include/sirius/src/testing.hpp -include/sirius/src/typedefs.hpp include/sirius/src/unit_cell/atom.hpp include/sirius/src/unit_cell/atom_symmetry_class.hpp include/sirius/src/unit_cell/atom_type.hpp @@ -124,18 +168,6 @@ include/sirius/src/unit_cell/free_atom.hpp include/sirius/src/unit_cell/hubbard_orbitals_descriptor.hpp include/sirius/src/unit_cell/radial_functions_index.hpp include/sirius/src/unit_cell/unit_cell.hpp -include/sirius/src/utils/any_ptr.hpp -include/sirius/src/utils/cmd_args.hpp -include/sirius/src/utils/env.hpp -include/sirius/src/utils/filesystem.hpp -include/sirius/src/utils/json.hpp -include/sirius/src/utils/nlohmann_json.hpp -include/sirius/src/utils/nvtx_profiler.hpp -include/sirius/src/utils/power.hpp -include/sirius/src/utils/profiler.hpp -include/sirius/src/utils/rt_graph.hpp -include/sirius/src/utils/rte.hpp -include/sirius/src/utils/utils.hpp include/sirius/src/vcsqnm/historylist.hpp include/sirius/src/vcsqnm/periodic_optimizer.hpp include/sirius/src/vcsqnm/sqnm.hpp @@ -144,22 +176,18 @@ lib/cmake/sirius/cudalibs_target.cmake lib/cmake/sirius/hdf5_target.cmake lib/cmake/sirius/modules/FindCRAY_LIBSCI.cmake lib/cmake/sirius/modules/FindElpa.cmake -lib/cmake/sirius/modules/FindFFTW.cmake lib/cmake/sirius/modules/FindFilesystem.cmake -lib/cmake/sirius/modules/FindHIP.cmake -lib/cmake/sirius/modules/FindHIP/run_hipcc.cmake -lib/cmake/sirius/modules/FindHIP/run_make2cmake.cmake lib/cmake/sirius/modules/FindLibSPG.cmake lib/cmake/sirius/modules/FindLibVDWXC.cmake lib/cmake/sirius/modules/FindLibXC.cmake lib/cmake/sirius/modules/FindMAGMA.cmake lib/cmake/sirius/modules/FindMKL.cmake -lib/cmake/sirius/modules/FindPython2.cmake -lib/cmake/sirius/modules/FindPythonSupport.cmake lib/cmake/sirius/modules/FindSCALAPACK.cmake lib/cmake/sirius/modules/Findmpi4py.cmake lib/cmake/sirius/modules/GitSubmodule.cmake lib/cmake/sirius/siriusConfig.cmake +lib/cmake/sirius/siriusConfigVersion.cmake lib/cmake/sirius/siriusTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/sirius/siriusTargets.cmake lib/libsirius.so +@dir include/sirius/src/core/gpu_kernels
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