Port details on branch 2022Q2 |
- sirius Domain specific library for electronic structure calculations
- 7.5.2 science =0 7.5.2Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2022-08-27 04:27:26
- Last Update: 2024-01-12 10:15:57
- Commit Hash: f6cbad9
- License: BSD2CLAUSE
- WWW:
- https://github.com/electronic-structure/SIRIUS
- 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.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - 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:
- TIMESTAMP = 1704962050
SHA256 (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60
SIZE (electronic-structure-SIRIUS-v7.5.2_GH0.tar.gz) = 29282755
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- cmake : devel/cmake-core
- eigen3.pc : math/eigen3
- gfortran12 : lang/gcc12
- pkgconf>=1.3.0_1 : devel/pkgconf
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- 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
- libmpich.so : net/mpich
- There are no ports dependent upon this port
Configuration Options:
- ===> The following configuration options are available for sirius-quantum-chemistry-7.5.2:
NLCGLIB=off: Enable nlcglib
====> MPI (Message Passing Interface) support: you have to select exactly one of them
MPICH=on: Parallel processing support via MPICH 3
OPENMPI=off: Parallel processing support via Open MPI
===> Use 'make config' to modify these settings
- Options name:
- science_sirius
- USES:
- cmake:testing compiler:c++14-lang eigen:3,test fortran pkgconfig mpi:mpich
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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