diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 13d09dc7d7d3..87a6b3de5ccf 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,52 +1,48 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.3.2 -PORTREVISION= 4 +DISTVERSION= 7.4.3 CATEGORIES= science PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius" -PATCH_SITES= https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/ -PATCHFILES= c45ef15637958885b1b299c09ec1bf9376e50ecc.patch:-p1 # https://github.com/electronic-structure/SIRIUS/pull/757 - MAINTAINER= yuri@FreeBSD.org COMMENT= Domain specific library for electronic structure calculations WWW= https://github.com/electronic-structure/SIRIUS LICENSE= BSD2CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE 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 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 .include diff --git a/science/sirius/distinfo b/science/sirius/distinfo index 5ad19bfbde49..56ac1b7c4d09 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,5 +1,3 @@ -TIMESTAMP = 1661540097 -SHA256 (electronic-structure-SIRIUS-v7.3.2_GH0.tar.gz) = a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7 -SIZE (electronic-structure-SIRIUS-v7.3.2_GH0.tar.gz) = 60638490 -SHA256 (c45ef15637958885b1b299c09ec1bf9376e50ecc.patch) = fe5ba232dea3d3b809e991f4d036ee13fbd108b7bee39595ffea82c8a648796d -SIZE (c45ef15637958885b1b299c09ec1bf9376e50ecc.patch) = 501 +TIMESTAMP = 1689291722 +SHA256 (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec +SIZE (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 62761844 diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 95ea42754ada..3dd32ca587aa 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -1,164 +1,165 @@ 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/SDDK/dmatrix.hpp -include/sirius/src/SDDK/fft.hpp -include/sirius/src/SDDK/fft3d_grid.hpp -include/sirius/src/SDDK/geometry3d.hpp -include/sirius/src/SDDK/gvec.hpp include/sirius/src/SDDK/hdf5_tree.hpp -include/sirius/src/SDDK/matrix_storage.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/SDDK/wf_inner.hpp -include/sirius/src/SDDK/wf_ortho.hpp -include/sirius/src/SDDK/wf_trans.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/density/augmentation_operator.hpp include/sirius/src/density/density.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/periodic_function.hpp include/sirius/src/function3d/smooth_periodic_function.hpp include/sirius/src/function3d/spheric_function.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_common.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/hamiltonian.hpp include/sirius/src/hamiltonian/local_operator.hpp include/sirius/src/hamiltonian/non_local_operator.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/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/elpa.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/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/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/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/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 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/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 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/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/siriusTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/sirius/siriusTargets.cmake lib/libsirius.so