git: 232f9aaebe0e - main - science/sirius: update 7.4.3 → 7.5.0
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Date: Thu, 04 Jan 2024 05:48:44 UTC
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