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Port details
sirius Domain specific library for electronic structure calculations
7.3.2_3 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-08-27 04:27:26
Last Update: 2022-11-05 14:47:18
Commit Hash: cceff44
License: BSD2CLAUSE
Description:
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port
pkg-plist: as obtained via: make generate-plist
Expand this list (171 items)
Collapse this list.
  1. @ldconfig
  2. /usr/local/share/licenses/sirius-quantum-chemistry-7.3.2_3/catalog.mk
  3. /usr/local/share/licenses/sirius-quantum-chemistry-7.3.2_3/LICENSE
  4. /usr/local/share/licenses/sirius-quantum-chemistry-7.3.2_3/BSD2CLAUSE
  5. bin/atom
  6. bin/hydrogen
  7. bin/sirius.scf
  8. bin/unit_cell_tools
  9. bin/upf1_to_json.py
  10. bin/upf2_to_json.py
  11. bin/upf_to_json
  12. bin/upf_to_json.py
  13. include/sirius/input_schema.hpp
  14. include/sirius/sirius.mod
  15. include/sirius/src/SDDK/dmatrix.hpp
  16. include/sirius/src/SDDK/fft.hpp
  17. include/sirius/src/SDDK/fft3d_grid.hpp
  18. include/sirius/src/SDDK/geometry3d.hpp
  19. include/sirius/src/SDDK/gvec.hpp
  20. include/sirius/src/SDDK/hdf5_tree.hpp
  21. include/sirius/src/SDDK/matrix_storage.hpp
  22. include/sirius/src/SDDK/memory.hpp
  23. include/sirius/src/SDDK/omp.hpp
  24. include/sirius/src/SDDK/serialize_mdarray.hpp
  25. include/sirius/src/SDDK/serializer.hpp
  26. include/sirius/src/SDDK/splindex.hpp
  27. include/sirius/src/SDDK/type_definition.hpp
  28. include/sirius/src/SDDK/wave_functions.hpp
  29. include/sirius/src/SDDK/wf_inner.hpp
  30. include/sirius/src/SDDK/wf_ortho.hpp
  31. include/sirius/src/SDDK/wf_trans.hpp
  32. include/sirius/src/_header_file_template.hpp
  33. include/sirius/src/api/error_codes.hpp
  34. include/sirius/src/band/band.hpp
  35. include/sirius/src/band/davidson.hpp
  36. include/sirius/src/band/residuals.hpp
  37. include/sirius/src/beta_projectors/beta_projectors.hpp
  38. include/sirius/src/beta_projectors/beta_projectors_base.hpp
  39. include/sirius/src/beta_projectors/beta_projectors_gradient.hpp
  40. include/sirius/src/beta_projectors/beta_projectors_strain_deriv.hpp
  41. include/sirius/src/constants.hpp
  42. include/sirius/src/context/config.hpp
  43. include/sirius/src/context/simulation_context.hpp
  44. include/sirius/src/context/simulation_parameters.hpp
  45. include/sirius/src/density/augmentation_operator.hpp
  46. include/sirius/src/density/density.hpp
  47. include/sirius/src/density/occupation_matrix.hpp
  48. include/sirius/src/density/paw_density.hpp
  49. include/sirius/src/dft/dft_ground_state.hpp
  50. include/sirius/src/dft/energy.hpp
  51. include/sirius/src/dft/smearing.hpp
  52. include/sirius/src/function3d/field4d.hpp
  53. include/sirius/src/function3d/periodic_function.hpp
  54. include/sirius/src/function3d/smooth_periodic_function.hpp
  55. include/sirius/src/function3d/spheric_function.hpp
  56. include/sirius/src/geometry/force.hpp
  57. include/sirius/src/geometry/non_local_functor.hpp
  58. include/sirius/src/geometry/stress.hpp
  59. include/sirius/src/geometry/wavefunction_strain_deriv.hpp
  60. include/sirius/src/gpu/acc.hpp
  61. include/sirius/src/gpu/acc_blas.hpp
  62. include/sirius/src/gpu/acc_blas_api.hpp
  63. include/sirius/src/gpu/acc_runtime.hpp
  64. include/sirius/src/gpu/cuda_common.hpp
  65. include/sirius/src/gpu/cuda_timer.hpp
  66. include/sirius/src/gpu/cusolver.hpp
  67. include/sirius/src/gpu/fft_kernels.hpp
  68. include/sirius/src/gpu/magma.hpp
  69. include/sirius/src/gpu/magma_threadsetting.h
  70. include/sirius/src/hamiltonian/hamiltonian.hpp
  71. include/sirius/src/hamiltonian/local_operator.hpp
  72. include/sirius/src/hamiltonian/non_local_operator.hpp
  73. include/sirius/src/hubbard/hubbard.hpp
  74. include/sirius/src/hubbard/hubbard_matrix.hpp
  75. include/sirius/src/k_point/k_point.hpp
  76. include/sirius/src/k_point/k_point_set.hpp
  77. include/sirius/src/lapw/matching_coefficients.hpp
  78. include/sirius/src/linalg/blacs_grid.hpp
  79. include/sirius/src/linalg/blas_lapack.h
  80. include/sirius/src/linalg/eigenproblem.hpp
  81. include/sirius/src/linalg/eigensolver.hpp
  82. include/sirius/src/linalg/elpa.hpp
  83. include/sirius/src/linalg/inverse_sqrt.hpp
  84. include/sirius/src/linalg/linalg.hpp
  85. include/sirius/src/linalg/linalg_base.hpp
  86. include/sirius/src/linalg/linalg_spla.hpp
  87. include/sirius/src/linalg/scalapack.h
  88. include/sirius/src/mixer/anderson_mixer.hpp
  89. include/sirius/src/mixer/anderson_stable_mixer.hpp
  90. include/sirius/src/mixer/broyden2_mixer.hpp
  91. include/sirius/src/mixer/linear_mixer.hpp
  92. include/sirius/src/mixer/mixer.hpp
  93. include/sirius/src/mixer/mixer_factory.hpp
  94. include/sirius/src/mixer/mixer_functions.hpp
  95. include/sirius/src/mpi/communicator.hpp
  96. include/sirius/src/mpi/mpi_grid.hpp
  97. include/sirius/src/multi_cg/multi_cg.hpp
  98. include/sirius/src/nlcglib/adaptor.hpp
  99. include/sirius/src/nlcglib/apply_hamiltonian.hpp
  100. include/sirius/src/potential/potential.hpp
  101. include/sirius/src/potential/xc_functional.hpp
  102. include/sirius/src/potential/xc_functional_base.hpp
  103. include/sirius/src/pseudopotential_hmatrix.hpp
  104. include/sirius/src/radial/radial_grid.hpp
  105. include/sirius/src/radial/radial_integrals.hpp
  106. include/sirius/src/radial/radial_solver.hpp
  107. include/sirius/src/radial/spline.hpp
  108. include/sirius/src/sht/gaunt.hpp
  109. include/sirius/src/sht/lebedev_grids.hpp
  110. include/sirius/src/sht/sht.hpp
  111. include/sirius/src/sirius.hpp
  112. include/sirius/src/sirius_version.hpp
  113. include/sirius/src/specfunc/sbessel.hpp
  114. include/sirius/src/specfunc/specfunc.hpp
  115. include/sirius/src/symmetry/check_gvec.hpp
  116. include/sirius/src/symmetry/crystal_symmetry.hpp
  117. include/sirius/src/symmetry/get_irreducible_reciprocal_mesh.hpp
  118. include/sirius/src/symmetry/lattice.hpp
  119. include/sirius/src/symmetry/rotation.hpp
  120. include/sirius/src/symmetry/symmetrize.hpp
  121. include/sirius/src/testing.hpp
  122. include/sirius/src/typedefs.hpp
  123. include/sirius/src/unit_cell/atom.hpp
  124. include/sirius/src/unit_cell/atom_symmetry_class.hpp
  125. include/sirius/src/unit_cell/atom_type.hpp
  126. include/sirius/src/unit_cell/atom_type_base.hpp
  127. include/sirius/src/unit_cell/atomic_data.hpp
  128. include/sirius/src/unit_cell/basis_functions_index.hpp
  129. include/sirius/src/unit_cell/free_atom.hpp
  130. include/sirius/src/unit_cell/hubbard_orbitals_descriptor.hpp
  131. include/sirius/src/unit_cell/radial_functions_index.hpp
  132. include/sirius/src/unit_cell/unit_cell.hpp
  133. include/sirius/src/utils/any_ptr.hpp
  134. include/sirius/src/utils/cmd_args.hpp
  135. include/sirius/src/utils/env.hpp
  136. include/sirius/src/utils/filesystem.hpp
  137. include/sirius/src/utils/json.hpp
  138. include/sirius/src/utils/nlohmann_json.hpp
  139. include/sirius/src/utils/nvtx_profiler.hpp
  140. include/sirius/src/utils/power.hpp
  141. include/sirius/src/utils/profiler.hpp
  142. include/sirius/src/utils/rt_graph.hpp
  143. include/sirius/src/utils/rte.hpp
  144. include/sirius/src/utils/utils.hpp
  145. include/sirius/version.hpp
  146. lib/cmake/sirius/cudalibs_target.cmake
  147. lib/cmake/sirius/hdf5_target.cmake
  148. lib/cmake/sirius/modules/FindCRAY_LIBSCI.cmake
  149. lib/cmake/sirius/modules/FindElpa.cmake
  150. lib/cmake/sirius/modules/FindFFTW.cmake
  151. lib/cmake/sirius/modules/FindFilesystem.cmake
  152. lib/cmake/sirius/modules/FindHIP.cmake
  153. lib/cmake/sirius/modules/FindHIP/run_hipcc.cmake
  154. lib/cmake/sirius/modules/FindHIP/run_make2cmake.cmake
  155. lib/cmake/sirius/modules/FindLibSPG.cmake
  156. lib/cmake/sirius/modules/FindLibVDWXC.cmake
  157. lib/cmake/sirius/modules/FindLibXC.cmake
  158. lib/cmake/sirius/modules/FindMAGMA.cmake
  159. lib/cmake/sirius/modules/FindMKL.cmake
  160. lib/cmake/sirius/modules/FindPython2.cmake
  161. lib/cmake/sirius/modules/FindPythonSupport.cmake
  162. lib/cmake/sirius/modules/FindSCALAPACK.cmake
  163. lib/cmake/sirius/modules/Findmpi4py.cmake
  164. lib/cmake/sirius/modules/GitSubmodule.cmake
  165. lib/cmake/sirius/siriusConfig.cmake
  166. lib/cmake/sirius/siriusTargets-release.cmake
  167. lib/cmake/sirius/siriusTargets.cmake
  168. lib/libsirius.so
  169. @owner
  170. @group
  171. @mode
Collapse this list.
Dependency lines:
  • sirius-quantum-chemistry>0:science/sirius
To install the port:
cd /usr/ports/science/sirius/ && make install clean
To add the package, run one of these commands:
  • pkg install science/sirius
  • pkg install sirius-quantum-chemistry
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: sirius-quantum-chemistry
Flavors: there is no flavor information for this port.
distinfo:
Packages (timestamps in pop-ups are UTC):
sirius-quantum-chemistry
ABIlatestquarterly
FreeBSD:11:aarch64pkg-falloutpkg-fallout
FreeBSD:11:amd64pkg-falloutpkg-fallout
FreeBSD:11:armv6pkg-falloutpkg-fallout
FreeBSD:11:i386pkg-falloutpkg-fallout
FreeBSD:11:mipspkg-falloutpkg-fallout
FreeBSD:11:mips64pkg-falloutpkg-fallout
FreeBSD:12:aarch64pkg-fallout7.3.2_3
FreeBSD:12:amd647.3.2_37.3.2_3
FreeBSD:12:armv6pkg-falloutpkg-fallout
FreeBSD:12:armv7pkg-falloutpkg-fallout
FreeBSD:12:i386pkg-falloutpkg-fallout
FreeBSD:12:mipspkg-falloutpkg-fallout
FreeBSD:12:mips64pkg-falloutpkg-fallout
FreeBSD:12:powerpc64pkg-falloutpkg-fallout
FreeBSD:13:aarch647.3.2_37.3.2_3
FreeBSD:13:amd647.3.2_37.3.2_3
FreeBSD:13:armv6pkg-falloutpkg-fallout
FreeBSD:13:armv7pkg-falloutpkg-fallout
FreeBSD:13:i386pkg-falloutpkg-fallout
FreeBSD:13:mipspkg-falloutpkg-fallout
FreeBSD:13:mips64pkg-falloutpkg-fallout
FreeBSD:13:powerpc64pkg-fallout7.3.2_3
FreeBSD:13:riscv64pkg-falloutpkg-fallout
FreeBSD:14:aarch647.3.2_3pkg-fallout
FreeBSD:14:amd647.3.2_3pkg-fallout
FreeBSD:14:armv6pkg-falloutpkg-fallout
FreeBSD:14:armv7pkg-falloutpkg-fallout
FreeBSD:14:i386pkg-falloutpkg-fallout
FreeBSD:14:mipspkg-falloutpkg-fallout
FreeBSD:14:mips64pkg-falloutpkg-fallout
FreeBSD:14:powerpc647.3.2_3pkg-fallout
FreeBSD:14:riscv64pkg-falloutpkg-fallout
 
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. cmake : devel/cmake-core
  2. eigen3.pc : math/eigen3
  3. gfortran12 : lang/gcc12
  4. pkgconf>=1.3.0_1 : devel/pkgconf
  5. as : devel/binutils
Runtime dependencies:
  1. gfortran12 : lang/gcc12
Library dependencies:
  1. libcosta.so : math/costa
  2. libgsl.so : math/gsl
  3. libhdf5.so : science/hdf5
  4. libopenblas.so : math/openblas
  5. libscalapack.so : math/scalapack
  6. libspfft.so : math/spfft
  7. libspla.so : math/spla
  8. libsymspg.so : science/spglib
  9. libxc.so : science/libxc
  10. libmpich.so : net/mpich
There are no ports dependent upon this port
Configuration Options:
Options name:
USES:
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/electronic-structure/SIRIUS/tar.gz/v7.3.2?dummy=/
Collapse this list.

Number of commits found: 6

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
7.3.2_3
05 Nov 2022 14:47:18
commit hash:cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash:cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash:cceff449fd65e82dae764ff16b72000d1cd0454bcommit hash:cceff449fd65e82dae764ff16b72000d1cd0454b files touched by this commit		 Thierry Thomas (thierry) search for other commits by this committer 
science/*: bump PORTREVISION in consumers of libXC
7.3.2_2
08 Oct 2022 02:36:41
commit hash:1390f547a0895eb70d2fb760602b696b8bd4ec21commit hash:1390f547a0895eb70d2fb760602b696b8bd4ec21commit hash:1390f547a0895eb70d2fb760602b696b8bd4ec21commit hash:1390f547a0895eb70d2fb760602b696b8bd4ec21 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/spglib: Update 1.16.5 -> 2.0.1
7.3.2_1
22 Sep 2022 15:40:10
commit hash:5cf48f6614ca98aa6b4fe13e3053c7f822fd40b3commit hash:5cf48f6614ca98aa6b4fe13e3053c7f822fd40b3commit hash:5cf48f6614ca98aa6b4fe13e3053c7f822fd40b3commit hash:5cf48f6614ca98aa6b4fe13e3053c7f822fd40b3 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
devel/kokkos: Update 3.6.01 -> 3.7.00

Reported by:	portscout
07 Sep 2022 21:58:51
commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit		 Stefan Eßer (se) search for other commits by this committer 
Remove WWW entries moved into port Makefiles

Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.

This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.

Approved by:		portmgr (tcberner)
7.3.2
07 Sep 2022 21:10:59
commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit		 Stefan Eßer (se) search for other commits by this committer 
Add WWW entries to port Makefiles

It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.

Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.

There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above View all of this commit message)
7.3.2
27 Aug 2022 04:25:42
commit hash:45cc1f7d41df6548b27553e528461021710a31a9commit hash:45cc1f7d41df6548b27553e528461021710a31a9commit hash:45cc1f7d41df6548b27553e528461021710a31a9commit hash:45cc1f7d41df6548b27553e528461021710a31a9 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/sirius: New port: Domain specific library for electronic structure
calculations

Number of commits found: 6
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