Date: Fri, 14 Jul 2023 00:21:35 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: e9b138c6fa99 - main - =?utf-8?Q?science/sirius:=20Update=207.3.2=20=E2=86=92=207.4.3?= Message-ID: <202307140021.36E0LZbS099669@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=e9b138c6fa99d6763812d4ac4902021c4f0ad37d commit e9b138c6fa99d6763812d4ac4902021c4f0ad37d Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-07-14 00:16:07 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-07-14 00:21:32 +0000 science/sirius: Update 7.3.2 → 7.4.3 Reported by: portscout --- science/sirius/Makefile | 6 +----- science/sirius/distinfo | 8 +++----- science/sirius/pkg-plist | 23 ++++++++++++----------- 3 files changed, 16 insertions(+), 21 deletions(-) diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 13d09dc7d7d3..87a6b3de5ccf 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,13 +1,9 @@ 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 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 @@ -8,13 +8,7 @@ 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 @@ -22,9 +16,6 @@ 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 @@ -44,7 +35,11 @@ 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 @@ -56,8 +51,8 @@ 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 @@ -70,16 +65,18 @@ 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 @@ -90,6 +87,7 @@ 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 @@ -138,6 +136,9 @@ 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
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