diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 32d06b9b319e..ff71b782cb40 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,53 +1,50 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.7.0 +DISTVERSION= 7.9.0 CATEGORIES= science PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius" MAINTAINER= yuri@FreeBSD.org COMMENT= Domain specific library for electronic structure calculations WWW= https://github.com/electronic-structure/SIRIUS/ LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE -BROKEN_FreeBSD_15= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=276196 -BROKEN_FreeBSD_16= clang crashes, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=276196 - LIB_DEPENDS= libcosta.so:math/costa \ libgsl.so:math/gsl \ libhdf5.so:science/hdf5 \ libopenblas.so:math/openblas \ libscalapack.so:math/scalapack \ libspfft.so:math/spfft \ libspla.so:math/spla \ libsymspg.so:science/spglib \ libxc.so:science/libxc USES= cmake:testing compiler:c++14-lang eigen:3,test fortran pkgconfig USE_GITHUB= yes GH_ACCOUNT= electronic-structure GH_PROJECT= SIRIUS USE_LDCONFIG= yes CMAKE_OFF= SIRIUS_USE_MEMORY_POOL # depends on umpire - not yet ported OPTIONS_DEFAULT= MPICH # NLCGLIB OPTIONS_DEFINE= NLCGLIB OPTIONS_SINGLE= MPI OPTIONS_SINGLE_MPI= MPICH OPENMPI NLCGLIB_DESC= Enable nlcglib MPICH_USES= mpi:mpich NLCGLIB_LIB_DEPENDS= libnlcglib.so:science/nlcglib \ libkokkoscore.so:devel/kokkos NLCGLIB_CMAKE_BOOL= USE_NLCGLIB OPENMPI_USES= mpi:openmpi # pre-7.4.0: many tests fail, see https://github.com/electronic-structure/SIRIUS/issues/760 # 7.6.0: several tests fail: Can't divide 1 ranks into groups of size 4 # 7.7.0: tests fail to compile, see https://github.com/electronic-structure/SIRIUS/issues/1070 .include diff --git a/science/sirius/distinfo b/science/sirius/distinfo index d5ebd5f7c131..0ccf421fe2c8 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1744882296 -SHA256 (electronic-structure-SIRIUS-v7.7.0_GH0.tar.gz) = be0bdc76db9eb8afdcb950f0ccaf7535b8e85d72a4232dc92246f54fa68d9d7b -SIZE (electronic-structure-SIRIUS-v7.7.0_GH0.tar.gz) = 31681398 +TIMESTAMP = 1762415259 +SHA256 (electronic-structure-SIRIUS-v7.9.0_GH0.tar.gz) = c36e9a00637b9626f83c0db740751440bfe06ef4c8d7cadb9822dd3cf03c1046 +SIZE (electronic-structure-SIRIUS-v7.9.0_GH0.tar.gz) = 33082823 diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 2b186e8fac07..a45b47ea765b 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -1,197 +1,203 @@ bin/atom bin/hydrogen bin/sirius.scf bin/unit_cell_tools bin/upf1_to_json.py bin/upf2_to_json.py bin/upf_to_json bin/upf_to_json.py include/sirius/input_schema.hpp include/sirius/sirius.mod include/sirius/src/_header_file_template.hpp include/sirius/src/api/error_codes.hpp include/sirius/src/api/sirius_c_headers.h 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/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/debug.hpp include/sirius/src/core/env/env.hpp +include/sirius/src/core/expected.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/dlaf.hpp 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/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/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/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/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 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/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/dftd3_correction.hpp +include/sirius/src/potential/dftd4_correction.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/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/sirius.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_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/unit_cell/atom.hpp include/sirius/src/unit_cell/atom_symmetry_class.hpp include/sirius/src/unit_cell/atom_type.hpp 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lib/cmake/sirius_cxx/modules/FindLibXC.cmake lib/cmake/sirius_cxx/modules/FindMAGMA.cmake lib/cmake/sirius_cxx/modules/FindSCALAPACK.cmake lib/cmake/sirius_cxx/modules/Findmpi4py.cmake lib/cmake/sirius_cxx/modules/GitSubmodule.cmake lib/cmake/sirius_cxx/sirius_cxxConfig.cmake lib/cmake/sirius_cxx/sirius_cxxConfigVersion.cmake lib/cmake/sirius_cxx/sirius_cxxTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/sirius_cxx/sirius_cxxTargets.cmake lib/libsirius.so lib/libsirius_cxx.so @dir include/sirius/src/core/gpu_kernels