diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 8b83394bd8e1..8bbe2b24b7e1 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,54 +1,53 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.5.2 -PORTREVISION= 1 +DISTVERSION= 7.6.0 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= BSD2CLAUSE +LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_FreeBSD_15= 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_LDCONFIG= yes 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 OPTIONS_DEFAULT= MPICH # NLCGLIB NLCGLIB_DESC= Enable nlcglib NLCGLIB_CMAKE_BOOL= USE_NLCGLIB NLCGLIB_LIB_DEPENDS= libnlcglib.so:science/nlcglib \ libkokkoscore.so:devel/kokkos NLCGLIB_BROKEN= build breaks, see https://github.com/electronic-structure/SIRIUS/issues/759 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 +# 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 .include diff --git a/science/sirius/distinfo b/science/sirius/distinfo index 698a2f058a13..533467103f12 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1704962050 -SHA256 (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60 -SIZE (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 29282755 +TIMESTAMP = 1724465605 +SHA256 (electronic-structure-SIRIUS-v7.6.0_GH0.tar.gz) = e424206fecb35bb2082b5c87f0865a9536040e984b88b041e6f7d531f8a65b20 +SIZE (electronic-structure-SIRIUS-v7.6.0_GH0.tar.gz) = 32295749 diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 4d13c05c71a2..db5637dc78e3 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -1,192 +1,196 @@ 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/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/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/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 include/sirius/src/unit_cell/atom_type_base.hpp include/sirius/src/unit_cell/atomic_data.hpp include/sirius/src/unit_cell/basis_functions_index.hpp -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/vcsqnm/historylist.hpp include/sirius/src/vcsqnm/periodic_optimizer.hpp include/sirius/src/vcsqnm/sqnm.hpp include/sirius/version.hpp -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/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/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/cmake/sirius_cxx/cudalibs_target.cmake +lib/cmake/sirius_cxx/hdf5_target.cmake +lib/cmake/sirius_cxx/modules/FindCRAY_LIBSCI.cmake +lib/cmake/sirius_cxx/modules/FindElpa.cmake +lib/cmake/sirius_cxx/modules/FindLibSPG.cmake +lib/cmake/sirius_cxx/modules/FindLibVDWXC.cmake +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