Task: Nanoscale Physics
Install: false
Description: Debian Science Nanoscale Physics packages
 This metapackage will install Debian Science packages related to
 Nanoscale Physics, which corresponds to the study of physical systems
 typically ranging from 1 to 100 nm in size. The properties of such
 systems usually depend on the number of atoms they are made of, while
 this number is still relatively large for an accurate description.
 .
 The nanoscale is the meeting point of classical and quantum physics.
 Previous research efforts were considering either smaller systems, for
 which everybody could develop their own methods and software
 independently, or much bigger systems, for which it was clearly
 impossible to provide a fine-grained description. Addressing the issues
 raised by the nanoscale requires however cooperative and coordinated
 efforts in a multidisciplinary context. This metapackage is part of
 such an endeavor.
 .
 You might also be interested in the debtag field::physics and, depending on
 your focus, in the physics and education-physics metapackages.

Recommends: abinit, mpqc, openmx, psi3, quantum-espresso

Recommends: drawxtl

Recommends: etsf-io

Recommends: feynmf

Recommends: fityk

Recommends: gnuplot, grace

Recommends: libblas3, liblapack3

Recommends: libgsl0ldbl, gsl-bin

Recommends: netcdf-bin

Recommends: nco, ncview

Suggests: hdf5-helpers, hdf5-tools, netcdf-doc

Recommends: openmpi-bin|mpich

Suggests: openmpi-doc|mpich-doc

Recommends: science-numericalcomputation
Why: Numerical programming environments similar to Matlab/IDL

Recommends: avogadro, garlic, gdis, ghemical, v-sim

Recommends: gwyddion

Suggests: axiom, maxima
Why: Symbolic maths

Recommends: cadabra

Recommends: extrema, ggobi, mayavi2, udav
Why: Data analysis

Recommends: gperiodic
Why: Periodic table data

Recommends: graphviz

Suggests: libgraphviz-perl, python3-pygraphviz

Recommends: python3-scipy, python3-sympy
Why: ODE solvers, optimization algorithms, symbolic maths

Recommends: pyxplot
Why: publication-quality figures

Suggests: dx, dxsamples, dx-doc

Suggests: gpiv, gpivtools
Why: molecular dynamics

Suggests: feel++-apps
Why: Partial differential equation library, FEA, CFD

Suggests: pymca, qtiplot, scidavis
Why: Handle file formats used by experimentalists

Recommends: octave, scilab

Recommends: cbflib-bin

Recommends: python3-lmfit

Recommends: binoculars

Recommends: cod-tools

Recommends: libssm-bin

Suggests: science-statistics, science-mathematics

Recommends: ape
Homepage: http://www.tddft.org/programs/APE/
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
Published-Title: Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
Published-Authors: M. J. T. Oliveira, F. Nogueira
Published-Year: 2008
Published-In: Computer Physics Communications, 178:524-534
Published-URL: http://dx.doi.org/10.1016/j.cpc.2007.11.003
Published-DOI: 10.1016/j.cpc.2007.11.003
Pkg-Description: Atomic pseudopotential generator
 APE (Atomic Pseudopotential Engine) is a tool for generating atomic
 pseudopotentials within the Density-Functional Theory framework. It
 produces pseudopotential files suitable for use with SIESTA, OCTOPUS
 and ABINIT.

Recommends: atompaw
Homepage: http://www.wfu.edu/~natalie/papers/pwpaw/man.html
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
Published-Title: A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions
Published-Authors: N. A. W. Holzwarth, A. R. Tackett, G. E. Matthews
Published-Year: 2001
Published-In: Computer Physics Communications, 178:524-534
Published-URL: http://dx.doi.org/10.1016/S0010-4655(00)00244-7
Published-DOI: 10.1016/S0010-4655(00)00244-7
Pkg-Description: PAW atomic dataset generator
 The computer program atompaw generates projector and basis functions
 which are needed for performing electronic structure calculations based
 on the Projector-Augmented Wave (PAW) method. The program is applicable
 to materials throughout the periodic table. It produces an output file
 containing the projector and basis functions and the corresponding
 matrix elements in a form which can be read be the PWPAW and ABINIT
 codes. Additional data files are also produced which can be used to
 help evaluate the accuracy and efficiency of the generated functions.

Recommends: bigdft
Homepage: http://inac.cea.fr/L_Sim/BigDFT/
Responsible: Damien Caliste <damien.caliste@cea.fr>
License: GPL
Published-Title: Daubechies wavelets as a basis set for density functional pseudopotential calculations
Published-Authors: L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, R. Schneider
Published-Year: 2008
Published-In: Journal of Chemical Physics, 129:014109
Published-URL: http://link.aip.org/link/?JCP/129/014109
Published-DOI: 10.1063/1.2949547
Pkg-Description: Wavelet-based electronic-structure calculations
 BigDFT is a DFT-based massively parallel electronic structure code using
 a wavelet basis set. Wavelets constitute a real space basis set
 distributed on an adaptive mesh (two levels of resolution in our
 implementation).
 .
 Thanks to our Poisson solver based on a Green function formalism,
 periodic systems, surfaces and isolated systems can be simulated with
 the proper boundary conditions. GTH or HGH pseudopotentials are used to
 remove the core electrons.
 .
 The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.

Recommends: cp2k

Recommends: exciting
Homepage: http://exciting-code.org/
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
WNPP: 602097
Pkg-Description: All-electron full-potential electronic-structure code
 exciting is a full-potential all-electron Density-Functional-Theory
 (DFT) package based on the Linearized Augmented Plane-Wave (LAPW)
 method.
 .
 It can be applied to all kinds of materials, irrespective of the atomic
 species involved, and also allows for the investigation of the
 atomic-core region.
 .
 We particularly focus on excited state properties, within the framework
 of time-dependent DFT (TDDFT) as well as within many-body perturbation
 theory (MBPT).

Recommends: gpaw

Recommends: octopus
Homepage: http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page
Responsible: Miguel Marques <miguel.marques@tddft.org>
License: LGPL
Published-Title: octopus: a tool for the application of time-dependent density functional theory
Published-Authors: A. Castro, H. Appel, M. Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio
Published-Year: 2006
Published-In: Physica Status Solidi B, 243:2465-2488
Published-URL: http://hdl.handle.net/10.1002/pssb.200642067
Published-DOI: 10.1002/pssb.200642067
Pkg-Description: Real-space TDDFT-based electronic-structure code
 Octopus is a scientific program aimed at the 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.

Recommends: ase
Published-Title: An object-oriented scripting interface to a legacy electronic structure code
Published-Authors: S. R. Bahn and K. W. Jacobsen
Published-Year: 2002
Published-In: Computing in Science and Engineering, 4:56-66
Published-URL: http://dx.doi.org/10.1109/5992.998641
Published-DOI: 10.1109/5992.998641

Recommends: wannier90-1
Why: several projects still depend on this version
Homepage: http://wannier.org/code/wannier90-1.2.tar.gz
Responsible: Arash Mostofi <a.mostofi@imperial.ac.uk>
License: GPL
Published-Title: A Tool for Obtaining Maximally-Localised Wannier Functions
Published-Authors: A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari
Published-Year: 2008
Published-In: Computer Physics Communications, 178:685-699
Published-URL: http://dx.doi.org/10.1016/j.cpc.2007.11.016
Published-DOI: 10.1016/j.cpc.2007.11.016
Remark: packaging efforts can be found at https://launchpad.net/wannier90
Pkg-Description: Maximally Localized Wannier Functions
 Wannier90 is an electronic-structure software computing
 maximally-localized Wannier functions (MLWF). It works on top of other
 electronic-structure software, such as Abinit, FLEUR, and PwSCF.
 .
 This is an old version still used by several packages. A patched version
 compatible with the ETSF Software Suite is available from
 https://launchpad.net/wannier90.

Recommends: wannier90-2
Homepage: http://www.wannier.org/
Responsible: Arash Mostofi <a.mostofi@imperial.ac.uk>
License: GPL
Published-Title: A Tool for Obtaining Maximally-Localised Wannier Functions
Published-Authors: A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari
Published-Year: 2008
Published-In: Computer Physics Communications, 178:685-699
Published-URL: http://dx.doi.org/10.1016/j.cpc.2007.11.016
Published-DOI: 10.1016/j.cpc.2007.11.016
Pkg-Description: Maximally Localized Wannier Functions
 Wannier90 is an electronic-structure software computing
 maximally-localized Wannier functions (MLWF). It works on top of other
 electronic-structure software, such as Abinit, FLEUR, and PwSCF.

Recommends: octaviz
Pkg-URL: http://snapshot.debian.org/package/octaviz/
Homepage: http://octaviz.sourceforge.net/
Pkg-Description: 3D visualization system for Octave
 Octaviz is a visualization system for Octave. It is a wrapper that
 makes all VTK classes accessible from within Octave using the same
 object-oriented syntax as in C++ or Python. Octaviz also provides
 high-level functions for 2D and 3D visualization. Using those
 functions, most common visualization tasks (3D surface plots, contour
 plots etc) can be accomplished without any knowledge about VTK.
Remark: Removed from Debian
 This package was removed from Debian but some versions are available
 from http://snapshot.debian.org/
 .
 Reasons are given here: http://bugs.debian.org/535537

Recommends: fdmnes
Why: X-ray spectroscopy
Pkg-URL: http://people.debian.org/~tille/packages/fdmnes/

Recommends: liblevmar-2-6
Homepage: http://users.ics.forth.gr/~lourakis/levmar/
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
Remark: packaging efforts can be found at https://launchpad.net/levmar
Pkg-Description: Levenberg-Marquardt nonlinear least squares algorithms
 The Levenberg-Marquardt (LM) algorithm is an iterative technique that finds
 a local minimum of a function that is expressed as the sum of squares of
 nonlinear functions. It has become a standard technique for nonlinear
 least-squares problems and can be thought of as a combination of steepest
 descent and the Gauss-Newton method.
 .
 This library provides native ANSI C implementations of the Levenberg-Marquardt
 optimization algorithm, usable also from C++, Matlab, Perl, Python, Haskell
 and Tcl. Both unconstrained and constrained (under linear equations,
 inequality and box constraints) Levenberg-Marquardt variants are included.

Recommends: sasview