octopus (science/octopus) Updated: 2 years, 1 month ago Add to my watchlist

A real-space (time-dependent) density-functional theory code.

Octopus is a scientific program aimed at ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Version: 12.1 License: GPL-2+

GitHub

Maintainers	dstrubbe
Categories	science
Homepage	https://octopus-code.org
Platforms	darwin
Variants	accelerate (Build with linear algebra from built-in Accelerate framework) arpack (Build with ARPACK for complex-scaling calculations) atlas (Build with linear algebra from ATLAS) berkeleygw (Build with BerkeleyGW output support) etsf_io (Build with support for ETSF_IO output) everything (Build with all available optional dependencies) everything_serial (Build with all available serial optional dependencies) gcc10 (Build using the MacPorts gcc 10 compiler) gcc11 (Build using the MacPorts gcc 11 compiler) gcc12 (Build using the MacPorts gcc 12 compiler) gcc13 (Build using the MacPorts gcc 13 compiler) gccdevel (Build using the MacPorts gcc devel compiler) gdlib (Build with support for definition of domain by 2D image) maxdim4 (Build with support for 4D calculations) mpich (Build using the MPICH compiler) netcdf (Build with support for NetCDF output) openblas (Build with linear algebra from OpenBLAS) openmpi (Build using the OpenMPI compiler) parmetis (Build with ParMETIS for parallel domain decomposition calculation) parpack (Build with PARPACK for complex-scaling calculations) scalapack (Build with ScaLAPACK for parallel linear algebra) sparskit (Build with support for SPARSKIT propagators) threads (Build with OpenMP and threaded libraries)

"octopus" depends on

lib (5)

fftw-3

gsl

libgcc

libxc4

vecLibFort

build (2)

clang-16

gcc13

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last updated: 3 hours ago

octopus (science/octopus) Updated: 2 years, 1 month ago Add to my watchlist 0