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Viewing changes to tasks/nanoscale-physics

Committer: Bazaar Package Importer
Author(s): Andreas Tille
Date: 2010-11-08 16:14:37 UTC
mfrom: (2.2.7 sid)
Revision ID: james.westby@ubuntu.com-20101108161437-16fpk9mmz0l8odxr

Tags: 0.12

http://bugs.debian.org/592701

http://bugs.debian.org/601959

* tasks/statistics: Fix typo in package description
  Closes: #592701
* config/control: Depends: blends-common (>= 0.6.15)
* debian/control.stub: Build-Depends-Indep: blends-dev (>= 0.6.15)
  Closes: #601959
* New tasks: science-nanoscale-physics and
  science-nanoscale-physics-dev

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tasks/nanoscale-physics

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

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Responsible: Yann Pouillon <yann.pouillon@gmail.com>

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License: GPL

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WNPP: 602093

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Published-Title: A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions

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Published-Authors: N. A. W. Holzwarth, A. R. Tackett, G. E. Matthews

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Published-Year: 2001

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Published-In: Computer Physics Communications, 178:524-534

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Published-URL: http://dx.doi.org/10.1016/S0010-4655(00)00244-7

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Published-DOI: 10.1016/S0010-4655(00)00244-7

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Pkg-Description: PAW atomic dataset generator

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The computer program atompaw generates projector and basis functions

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which are needed for performing electronic structure calculations based

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on the Projector-Augmented Wave (PAW) method. The program is applicable

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to materials throughout the periodic table. It produces an output file

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containing the projector and basis functions and the corresponding

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matrix elements in a form which can be read be the PWPAW and ABINIT

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codes. Additional data files are also produced which can be used to

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help evaluate the accuracy and efficiency of the generated functions.

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Depends: bigdft

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Homepage: http://inac.cea.fr/L_Sim/BigDFT/

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Responsible: Damien Caliste <damien.caliste@cea.fr>

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License: GPL

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WNPP: 602096

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Published-Title: Daubechies wavelets as a basis set for density functional pseudopotential calculations

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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

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Published-Year: 2008

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Published-In: Journal of Chemical Physics, 129:014109

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Published-URL: http://link.aip.org/link/?JCP/129/014109

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Published-DOI: 10.1063/1.2949547

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Pkg-Description: Wavelet-based electronic-structure calculations

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BigDFT is a DFT-based massively parallel electronic structure code using

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a wavelet basis set. Wavelets constitute a real space basis set

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distributed on an adaptive mesh (two levels of resolution in our

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implementation).

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Thanks to our Poisson solver based on a Green function formalism,

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periodic systems, surfaces and isolated systems can be simulated with

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the proper boundary conditions. GTH or HGH pseudopotentials are used to

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remove the core electrons.

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The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.

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Depends: cp2k

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Homepage: http://cp2k.berlios.de/

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License: GPL

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WNPP: 518984

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Pkg-Description: CP2K is a program to perform atomistic and molecular

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simulations of solid state, liquid, molecular and biological

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systems. It provides a general framework for different methods such as

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e.g. density functional theory (DFT) using a mixed Gaussian and plane

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waves approach (GPW), and classical pair and many-body potentials.

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Depends: espresso++

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Homepage: http://espresso.scai.fraunhofer.de/

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License: Not yet known (hopefully free)

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Pkg-Description: Extensible Simulation Package for Research on Soft matter

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ESPResSo is a highly versatile software package for the scientific

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simulation and analysis of coarse-grained atomistic or bead-spring

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models as they are used in soft matter research, with emphasis on

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charged systems.

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Depends: exciting

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Homepage: http://exciting-code.org/

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Responsible: Yann Pouillon <yann.pouillon@gmail.com>

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License: GPL

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WNPP: 602097

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Pkg-Description: All-electron full-potential electronic-structure code

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exciting is a full-potential all-electron Density-Functional-Theory

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(DFT) package based on the Linearized Augmented Plane-Wave (LAPW)

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method.

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It can be applied to all kinds of materials, irrespective of the atomic

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species involved, and also allows for the investigation of the

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atomic-core region.

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We particularly focus on excited state properties, within the framework

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of time-dependent DFT (TDDFT) as well as within many-body perturbation

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theory (MBPT).

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Depends: octopus

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Homepage: http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page

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Responsible: Micael Oliveira <micael@teor.fis.uc.pt>

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License: LGPL

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WNPP: 602111

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Published-Title: octopus: a tool for the application of time-dependent density functional theory

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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

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Published-Year: 2006

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Published-In: Physica Status Solidi B, 243:2465-2488

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Published-URL: http://hdl.handle.net/10.1002/pssb.200642067

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Published-DOI: 10.1002/pssb.200642067

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Pkg-Description: Real-space TDDFT-based electronic-structure code

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Octopus is a scientific program aimed at the ab initio virtual

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experimentation on a hopefully ever-increasing range of system types.

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Electrons are described quantum-mechanically within Density-Functional

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Theory (DFT), in its Time-Dependent form (TDDFT) when doing simulations

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in time. Nuclei are described classically as point particles.

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Electron-nucleus interaction is described within the pseudopotential

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approximation.

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Depends: pymca

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Homepage: http://pymca.sourceforge.net/

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Responsible: Teemu Ikonen <tpikonen@gmail.com>

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License: GPL-2+

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WNPP: 514903

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Vcs-Git: git://git.debian.org/?p=debian-science/packages/pymca.git

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Pkg-Description: Python toolkit and application for X-ray fluorescence analysis

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PyMCA is an application and Python toolkit for analysis of X-ray

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fluorescence spectra.

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It can read data files in the SPEC and ESRF data file (EDF) formats.

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Depends: python-ase

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Homepage: https://wiki.fysik.dtu.dk/ase/

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Responsible: Ask Hjorth Larsen <askhl@fysik.dtu.dk>

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License: GPL, LGPL

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WNPP: 602126

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Published-Title: An object-oriented scripting interface to a legacy electronic structure code

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Published-Author: S. R. Bahn and K. W. Jacobsen

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Published-Year: 2002

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Published-In: Computing in Science and Engineering, 4:56-66

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Published-URL: http://dx.doi.org/10.1109/5992.998641

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Published-DOI: 10.1109/5992.998641

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Pkg-Description: Atomic Simulation Environment

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The Atomic Simulation Environment (ASE) is the common part of the

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simulation tools developed at CAMd. ASE provides Python modules for

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manipulating atoms, analyzing simulations, visualization, and wrapping

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electronic-structure codes.

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It currently supports ABINIT, ASAP, DFTB, ELK, EXCITING, EMT, FHI-AIMS,

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FLEUR, GPAW, HOTBIT, JACAPO, SIESTA, and TURBOMOLE.

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Depends: quantumespresso

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Homepage: http://www.quantum-espresso.org/

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License: GPL

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Pkg-Description: Electronic structure calculations

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Integrated suite of computer codes for electronic-structure calculations and

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materials modeling at the nanoscale. It is based on density-functional theory,

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plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

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Depends: wannier90

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Homepage: http://www.wannier.org/

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Responsible: Yann Pouillon <yann.pouillon@gmail.com>

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License: GPL

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WNPP: 578829

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Published-Title: A Tool for Obtaining Maximally-Localised Wannier Functions

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Published-Authors: A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari

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Published-Year: 2008

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Published-In: Computer Physics Communications, 178:685-699

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Published-URL: http://dx.doi.org/10.1016/j.cpc.2007.11.016

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Published-DOI: 10.1016/j.cpc.2007.11.016

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Pkg-Description: Maximally Localized Wannier Functions

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Wannier90 is an electronic-structure software computing

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maximally-localized Wannier functions (MLWF). It works on top of other

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electronic-structure software, such as Abinit, FLEUR, and PwSCF.

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