Task: Nanoscale Physics
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.
 .
 Please note that packages listed as "recommended" may not be installed 
 by default, and that packages listed as "suggested" will not be
 installed unless the user asks for them to be installed.
 .
 You might also be interested in the debtag field::physics and, depending on
 your focus, in the physics and education-physics metapackages.

Depends: abinit, mpqc, openmx, psi3

Depends: drawxtl

Depends: etsf-io

Depends: feynmf

Depends: fityk

Depends: gnuplot, grace

Depends: horae, ifeffit, sixpack

Depends: libblas3gf, liblapack3gf

Depends: libfftw3-3

Depends: libgsl0ldbl, gsl-bin

Depends: libnetcdf4, netcdf-bin, netcdf-doc, nco, ncview

Depends: libopenmpi1.3|libmpich2-1.2|libmpich1.0gf

Depends: octaviz

Depends: openmpi-bin|mpich2|mpich-bin

Depends: openmpi-doc|mpich2-doc|mpi-doc

Depends: science-numericalcomputation
Why: numerical programming environments similar to Matlab/IDL

Depends: v-sim

Recommends: axiom, maxima
Why: Symbolic maths

Recommends: cadabra

Recommends: libblacs-mpi1

Recommends: libscalapack-mpi1

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

Suggests: gpiv, gpivtools

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

Suggests: science-statistics, science-mathematics

Suggests: scilab-sivp

Depends: ape
Homepage: http://www.tddft.org/programs/APE/
Responsible: Micael Oliveira <micael@teor.fis.uc.pt>
License: GPL
WNPP: 602092
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.

Depends: atompaw
Homepage: http://www.wfu.edu/~natalie/papers/pwpaw/man.html
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
WNPP: 602093
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.

Depends: bigdft
Homepage: http://inac.cea.fr/L_Sim/BigDFT/
Responsible: Damien Caliste <damien.caliste@cea.fr>
License: GPL
WNPP: 602096
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.

Depends: cp2k
Homepage: http://cp2k.berlios.de/
License: GPL
WNPP: 518984
Pkg-Description: CP2K is a program to perform atomistic and molecular
 simulations of solid state, liquid, molecular and biological
 systems. It provides a general framework for different methods such as
 e.g. density functional theory (DFT) using a mixed Gaussian and plane
 waves approach (GPW), and classical pair and many-body potentials.

Depends: espresso++
Homepage: http://espresso.scai.fraunhofer.de/
License: Not yet known (hopefully free)
Pkg-Description: Extensible Simulation Package for Research on Soft matter
 ESPResSo is a highly versatile software package for the scientific
 simulation and analysis of coarse-grained atomistic or bead-spring
 models as they are used in soft matter research, with emphasis on
 charged systems.

Depends: 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).

Depends: octopus
Homepage: http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page
Responsible: Micael Oliveira <micael@teor.fis.uc.pt>
License: LGPL
WNPP: 602111
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.

Depends: pymca
Homepage: http://pymca.sourceforge.net/
Responsible: Teemu Ikonen <tpikonen@gmail.com>
License: GPL-2+
WNPP: 514903
Vcs-Git: git://git.debian.org/?p=debian-science/packages/pymca.git
Pkg-Description:  Python toolkit and application for X-ray fluorescence analysis
 PyMCA is an application and Python toolkit for analysis of X-ray
 fluorescence spectra.
 .
 It can read data files in the SPEC and ESRF data file (EDF) formats.

Depends: python-ase
Homepage: https://wiki.fysik.dtu.dk/ase/
Responsible: Ask Hjorth Larsen <askhl@fysik.dtu.dk>
License: GPL, LGPL
WNPP: 602126
Published-Title: An object-oriented scripting interface to a legacy electronic structure code
Published-Author: 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
Pkg-Description: Atomic Simulation Environment
 The Atomic Simulation Environment (ASE) is the common part of the
 simulation tools developed at CAMd. ASE provides Python modules for
 manipulating atoms, analyzing simulations, visualization, and wrapping
 electronic-structure codes.
 .
 It currently supports ABINIT, ASAP, DFTB, ELK, EXCITING, EMT, FHI-AIMS,
 FLEUR, GPAW, HOTBIT, JACAPO, SIESTA, and TURBOMOLE.

Depends: quantumespresso
Homepage:  http://www.quantum-espresso.org/
License: GPL
Pkg-Description: Electronic structure calculations
 Integrated suite of computer codes for electronic-structure calculations and
 materials modeling at the nanoscale. It is based on density-functional theory,
 plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Depends: wannier90
Homepage: http://www.wannier.org/
Responsible: Yann Pouillon <yann.pouillon@gmail.com>
License: GPL
WNPP: 578829
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.

