BSD Portsscience/sirius 7.11.1_2 FreeBSD
Domain specific library for electronic structure calculations
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
3d31d9a097- License
- BSD3CLAUSE
- Categories
- science
- Package size
- 2361.3 KiB, 14657.1 KiB installed
Description
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++14 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/sirius | 7.11.1_2 |
| GhostBSD | science/sirius | 7.11.1_1 |
Install
Binary package:
pkg install sirius-quantum-chemistryFrom the ports tree:
cd /usr/ports/science/sirius/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= sirius-quantum-chemistry>0:science/sirius
LIB_DEPENDS= libsirius.so:science/siriusPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 7.11.1_2 | 7.11.1_2 | - | - | 7.11.1_2 |
| FreeBSD:14:quarterly | 7.11.1_2 | 7.11.1_2 | n/a | - | 7.11.1_2 |
| FreeBSD:15:latest | 7.11.1_2 | 7.11.1_2 | n/a | - | - |
| FreeBSD:15:quarterly | 7.11.1_2 | 7.11.1_2 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | - | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Library 10
libcosta.so: math/costalibfmt.so: devel/libfmtlibgsl.so: math/gsllibhdf5.so: science/hdf5libopenblas.so: math/openblaslibscalapack.so: math/scalapacklibspfft.so: math/spfftlibspla.so: math/splalibsymspg.so: science/spgliblibxc.so: science/libxc
Test 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 47
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/cmake-core
- devel/gettext-runtime
- devel/hwloc2
- devel/json-c
- devel/jsoncpp
- devel/level-zero
- devel/libepoll-shim
- devel/libffi
- devel/libfmt
- devel/libpciaccess
- devel/libunistring
- devel/libuv
- devel/pkgconf
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/costa
- math/eigen3
- math/fftw3
- math/gmp
- math/gsl
- math/lapack
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- math/spfft
- math/spla
- misc/hwdata
- net/libfabric
- net/mpich
- ports-mgmt/pkg
- print/indexinfo
- science/hdf5
- science/libaec
- science/libxc
- science/spglib
- security/rhash
- textproc/expat2
- textproc/libxml2
Run dependencies 36
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/gettext-runtime
- devel/hwloc2
- devel/json-c
- devel/level-zero
- devel/libepoll-shim
- devel/libffi
- devel/libfmt
- devel/libpciaccess
- devel/readline
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/costa
- math/fftw3
- math/gmp
- math/gsl
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- math/spfft
- math/spla
- misc/hwdata
- net/libfabric
- net/mpich
- print/indexinfo
- science/hdf5
- science/libaec
- science/libxc
- science/spglib
- textproc/expat2
- textproc/libxml2
No port depends on this one.
Configuration
Options name: science_sirius
| Option | Default | Description |
|---|---|---|
| MPICH | on | Parallel processing support via MPICH |
| NLCGLIB | off | Enable nlcglib |
| OPENMPI | off | Parallel processing support via Open MPI |
- USES
- cmake:testing compiler:c++14-lang eigen:3,test fortran pkgconfig shebangfix
- Service scripts
- none
Files
pkg-plist 203
- 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/debug.hpp
- include/sirius/src/core/env/env.hpp
- include/sirius/src/core/expected.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/dlaf.hpp
- 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
The first 100 are listed.
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| electronic-structure-SIRIUS-v7.11.1_GH0.tar.gz | 3.380407e+07 | ce77dd168b2c3ef4a89cc2d6b163cb00b3d8b9d4b0652bc9de187dc7e0e74d77 |