Debian Science Project
Summary
Physics
Pakiet fizyki Debian Science

Metapakiet instalujący związane z fizyką pakiety Debian Science. Użytkownika być może zainteresują również pakiety oznaczone debtagiem field::physics oraz te znajdujące się w metapakiecie education-physics.

Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for Debian Science to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the Debian Science mailing list

Links to other tasks

Debian Science Physics packages

Official Debian packages with high relevance

abinit
Pakiet do obliczania struktury elektronowej
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ABINIT jest pakietem, którego główny program pozwala na wyznaczenie całkowitej energii, gęstości ładunku i struktury elektronowej układów złożonych z elektronów i nukleonów (molekuł oraz periodyczności sieci) wraz z teorią funkcjonału gęstości (DFT), używając pseudopotencjałów i funkcji fali płaskiej.

ABINIT zawiera również opcje do optymalizacji geometrii wg sił i naprężeń DFT lub przeprowadzania dynamicznych symulacji molekularnych używając tych sił lub do generowania dynamicznych macierzy, efektywnych ładunków Borna oraz tensorów dielektrycznych. Stan wzbudzony można oszacować z zależnej od czasu teorii funkcjonału gęstości (dla molekuł) lub z teorii perturbacji wielu ciał (przybliżenie GW). Dodatkowo różne programy narzędziowe są dostarczone.

Pakiet zawiera pliki wykonywalne potrzebne do wykonywania obliczeń (jednakże pseudopotencjały nie są dostarczane). Aby korzystać ze zbioru pseudopotencjałów, należy zainstalować pakiet abinit-data.

Please cite: X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah and J. W. Zwanziger: ABINIT: First-principles approach to material and nanosystem properties. (eprint) Comput. Phys. Commun. 180(12):2582-2615 (2009)
axiom
Uniwersalny system algebry komputerowej: główny program i moduły
Maintainer: Camm Maguire
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Axiom jest przydatny do badania i opracowywania algorytmów matematycznych. Definiuje silnie typowaną i matematycznie poprawną hierarchię typów. Posiada własny język programowania i wbudowany kompilator.

Axiom jest rozwijany od 1973 roku i był przez pewien czas sprzedawany jako produkt komercyjny. Ostatecznie został wydany jako wolne oprogramowanie.

Obecnie trwają prace nad rozszerzeniem funkcjonalności programu, ukierunkowane na: stworzenie lepszego interfejsu użytkownika, dostosowanie go do roli przydatnego narzędzia nauczania, opracowanie protokołu algebraicznego serwera, zintegrowanie innych aspektów matematyki, przebudowanie algebry w czytelnym stylu programowania, zintegrowanie programowania logicznego oraz opracowanie "Axiom Journal" z odpowiednich artykułów.

Pakiet zawiera główny program wykonywalny oraz wszystkie prekompilowane i automatycznie wczytywane moduły algebry.

The package is enhanced by the following packages: texmacs-bin
cadabra
System algebry komputerowej motywowany teorią pola
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Cadabra to system algebry komputerowej zaprojektowany specjalnie do rozwiązywania problemów napotykanych w teorii pola. Zawiera rozbudowane funkcje upraszczania tensorów wielomianowych, obejmujące: symetrie wielomianowe, fermiony i zmienne antykomutacyjne, algebrę Clifforda i transformację Fierza, niejawną zależność współrzędnych, wiele typów indeksów itd. Format wejściowy jest podzbiorem TeX-a.

cernlib
Zestaw analizy danych CERNLIB - metapakiet ogólnego użytku
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CERNLIB to zestaw narzędzi i bibliotek do analizy danych stworzony na potrzeby fizyki doświadczalnej. Można go stosować również w innych dziedzinach naukowych, np. w naukach biologicznych.

Metapakiet dostarcza niemal wszystkich programów i bibliotek zawartych w bibliotece CERN-u (CERNLIB). Większości osób wystarczy prawdopodobnie jedynie ich niewielka część. Dodatkowe programy CERNLIB, przeznaczone dla zainteresowanych, można pobrać instalując metapakiet cernlib-extras.

cp2k
Ab Initio Molecular Dynamics
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CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations.

CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include:

Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:

  • Density-Functional Theory (DFT) energies and forces
  • Hartree-Fock (HF) energies and forces
  • Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
  • Random Phase Approximation (RPA) energies
  • Gas phase or Periodic boundary conditions (PBC)
  • Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo- potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW)
  • Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations
  • Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE
  • Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS
  • Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3
  • Double-hybrid XC functionals including B2PLYP and B2GPPLYP
  • Additional XC functionals via LibXC
  • Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
  • Non-local van der Waals corrections for XC functionals including B88-vdW, PBE-vdW and B97X-D
  • DFT+U (Hubbard) correction
  • Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and for MP2/RPA via Resolution-of-identity (RI)
  • Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation
  • Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer
  • Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
  • Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems
  • Excited states via time-dependent density-functional perturbation theory (TDDFPT)

Ab-initio Molecular Dynamics:

  • Born-Oppenheimer Molecular Dynamics (BOMD)
  • Ehrenfest Molecular Dynamics (EMD)
  • PS extrapolation of initial wavefunction
  • Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
  • Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics (Second-Generation Car-Parrinello Molecular Dynamics (SGCP))

Mixed quantum-classical (QM/MM) simulations:

  • Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part
  • Linear-scaling electrostatic coupling treating of periodic boundary conditions
  • Adaptive QM/MM

Further Features include:

  • Single-point energies, geometry optimizations and frequency calculations
  • Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations
  • Global optimization of geometries
  • Solvation via the Self-Consistent Continuum Solvation (SCCS) model
  • Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions
  • Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats
  • Metadynamics including well-tempered Metadynamics for Free Energy calculations
  • Classical Force-Field (MM) simulations
  • Monte-Carlo (MC) KS-DFT simulations
  • Static (e.g. spectra) and dynamical (e.g. diffusion) properties
  • ATOM code for pseudopotential generation
  • Integrated molecular basis set optimization

CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).

drawxtl
crystal structure viewer
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DRAWxtl reads a basic description of the crystal structure, which includes unit-cell parameters, space group, atomic coordinates, thermal parameters or a Fourier map, and outputs a geometry object that contains polyhedra, planes, lone-pair cones, spheres or ellipsoids, bonds, iso-surface Fourier contours and the unit-cell boundary.

Four forms of graphics are produced:

  • an OpenGL window for immediate viewing
  • the Persistence of Vision Ray Tracer (POV-RAY) scene language for publication-quality drawings
  • the Virtual Reality Modeling Language (VRML) for dissemination across the Internet
  • a Postscript rendering of the OpenGL window for those who want high-quality output but do not have POV-RAY installed.

File formats DRAWxtl can read include CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL, SHELX, DISCUS and WIEN2k.

Please cite: Larry W. Finger, Martin Kroeker and Brian H. Toby: DRAWxtl, an open-source computer program to produce crystal-structure drawings. (eprint) J. Appl. Cryst. 40:188-192 (2007)
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etsf-io
Binary tools to check, merge and read ETSF files
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The European Theoretical Spectroscopy Facility (ETSF) is a European network dedicated to providing support and services for ongoing research in academic, government and industrial laboratories.

The ETSF is divided into 7 beamlines, each of which is concerned with a specific scientific topic:

  • Optics ;
  • Energy Loss Spectroscopy ;
  • Quantum Transport ;
  • Time-resolved Spectroscopy ;
  • Photo-emission Spectroscopy ;
  • Vibrational Spectroscopy ;
  • X-Rays Spectroscopy.

To allow the adoption of its recommendations about standardization, the ETSF proposes different libraries and tools implementing or using these specifications, as well as widely usable pieces of software.

ETSF_IO is a library of F90 routines to read/write the ETSF file format. This package contains the user tools to:

  • check file conformance to the specifications;
  • extract data from files;
  • merge multiple files from parallel runs, as specified in the specifications.
feynmf
Zestaw makr LaTeX-a do tworzenia diagramów Feynmana
Maintainer: Thorsten Alteholz
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FeynMF to pakiet LaTeX-a umożliwiający łatwe rysowanie diagramów Feynmana * profesjonalnej jakości. Diagramy Feynmana są ilustracjami, które wyraźnie pokazują podstawowe interakcje cząstek subatomowych. Diagramy można tworzyć za pomocą programów Metafont lub MetaPost. FeynMF w zadowalający sposób porządkuje większość diagramów w oparciu o ich strukturę, bez konieczności ręcznej interwencji. Niemniej jednak w nietypowych przypadkach dostępne są wszystkie opcje Metafont lub MetaPost.

Uwaga! Aby korzystać z wersji FeynMF opartej na MetaPost należy zainstalować pakiet texlive-metapost.

fityk
Dopasowywanie nieliniowych krzywych i analiza danych ogólnego użytku
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Fityk jest elastycznym i przenośnym programem do dopasowywania nieliniowych funkcji analitycznych (zwłaszcza modelowanych wierzchołkami) do danych (zwykle doświadczalnych). Innymi słowy służy do oddzielenia i analizy nieliniowych wierzchołków.

Zaprojektowany został do analizy dyfraktogramów, ale może zostać użyty do innych celów, odkąd pojęcia i operacje specyficzne dla krystalografii są oddzielone od reszty programu.

Fityk oferuje różnorodne metody dopasowywania nieliniowego, odejmowanie tła, kalibrację danych, łatwe umieszczanie wierzchołków i zmianę ich parametrów, automatyzację powszechnie używanych zadań poprzez skrypty, i dużo więcej. Główną zaletą programu jest elastyczność - parametry wierzchołków mogą być dowolnie powiązane między sobą np. szerokość wierzchołka może być niezależną zmienną, może być taka sama jak szerokość innego wierzchołka lub też może być złożoną - wspólną dla wszystkich wierzchołków - formułą.

Pakiet libjs-sphinxdoc potrzebny jest do zainstalowania plików źródłowych JavaScript w dokumentacji.

Please cite: M. Wojdyr: Fityk: a general-purpose peak fitting program. (eprint) J. Appl. Cryst. 43(5):1126-1128 (2010)
geant321
[Fizyka] Opis i narzędzie symulacji detektora cząstek
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GEANT jest konstrukcją symulującą przechodzenie subatomowych cząstek przez materię, np. detektory cząstek. W celu maksymalnej elastyczności, symulacje GEANT są przygotowywane przez połączenie kodu FORTRAN, napisanego przez użytkownika z biblioteką GEANT, a następnie uruchamiającą uzyskany plik wykonawczy.

Pakiet ten zawiera gxint, skrypt sprawiający, że etap połączenia jest mniej kłopotliwy.

gerris
Fluid Flow Solver
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Gerris is a system for the solution of the partial differential equations describing fluid flow.

A brief summary of its main (current) features:

  • Solves the time-dependent incompressible variable-density Euler, Stokes or Navier-Stokes equations
  • Adaptive mesh refinement: the resolution is adapted dynamically to the features of the flow
  • Entirely automatic mesh generation in complex geometries
  • Second-order in space and time
  • Unlimited number of advected/diffused passive tracers
  • Flexible specification of additional source terms
  • Portable parallel support using the MPI library
  • Volume of Fluid advection scheme for interfacial flows

This package has MPI support built in.

ghkl
diffractometer computation control application
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The hkl library is a framework for diffraction computation and diffractometer control, heavily used at the SOLEIL synchrotron. It supports various types of diffractometer geometry: Eulerian 4-circle, Eulerian 6-circle, kappa 4-circle, kappa 6-circle, and z-axis geometry. For each of these it provides several numerically computed modes, such as bisector and constant psi.

This package provides a gui on top of the hkl library.

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gpaw
DFT and beyond within the projector-augmented wave method
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A density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods, atom-centered basis-functions or plane-waves.

Please cite: J. J. Mortensen, L. B. Hansen and K. W. Jacobsen: Real-space grid implementation of the projector augmented wave method. (eprint) Physical Review B 71(3) (2005)
gpiv
??? missing short description for package gpiv :-(
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gpivtools
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gwyddion
Narzędzie do wizualizacji i analizy danych mikroskopii z sondą skanującą (SPM)
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Gwyddion jest modularnym programem do wizualizacji i analizy danych mikroskopii z sondą skanującą (SPM). Przeznaczony jest głównie do analizy danych zawierających wartość pola jako wskaźnik trzeciej współrzędnej położenia - wysokości, otrzymanych przy pomocy następujących technik:

  • Mikroskop Sił Atomowych (AFM),
  • Mikroskop Sił Magnetycznych (MFM),
  • Skaningowy Mikroskop Tunelowy (STM),
  • Mikroskop Optyczny Bliskiego Pola (SNOM lub NSOM) i wiele innych. Może być również użyty do arbitralnej analizy obrazów danych zawierających wartość pola jako wskaźnik trzeciej współrzędnej położenia - wysokości.

Pakiet zawiera główną aplikację i jej moduły. Zawiera również program Thumbnailer do GNOME (i Xfce), który tworzy podgląd wszystkich typów plików obsługiwanych przez program Gwyddion.

Please cite: David Nečas and Petr Klapetek: Gwyddion: an open-source software for SPM data analysis. (eprint) Central European Journal of Physics 10(1):181-188 (2012)
Registry entries: SciCrunch 
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libroot-math-mlp-dev
??? missing short description for package libroot-math-mlp-dev :-(
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libroot-montecarlo-vmc-dev
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libroot-tmva-dev
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maxima
System algebry komputerowej - system podstawowy
Maintainer: Camm Maguire
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Maxima jest programem do obliczeń symbolicznych, w pełni wyposażonym do działań z symbolicznymi obliczeniami wielomianów, macierzami, funkcjami wymiernymi, całkowaniem, metodami Todd-Coxetera do analizy skończonej grupy, wykresami i dokładnymi obliczeniami zmiennoprzecinkowymi. Posiada symboliczny debugger do kodu źródłowego maxima. Maxima opiera się na oryginalnym opracowaniu Macsyma w MIT (Massachusetts Institute of Technology) z 1970 roku. Jest niezawodny, nie ma wycieków pamięci, której zapewnia doskonałe czyszczenie. Jego działanie zostało sprawdzone setkami testów kontrolnych.

Pakiet zawiera podstawowe pliki wykonywalne i systemowe.

The package is enhanced by the following packages: texmacs-bin
meshlab
System for processing and editing triangular meshes
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This is an open source, portable, and extendible system for the processing and editing of unstructured 3D triangular meshes. The system is aimed to help the processing of the typical not-so-small unstructured models arising in 3D scanning, providing a set of tools for editing, cleaning, healing, inspecting, rendering and converting this kind of meshes.

Meshlab can read files in these formats: PLY, STL, OFF, OBJ, 3DS, COLLADA and PTX. It can write PLY, STL, OFF, OBJ, 3DS, COLLADA, VRML, and DXF.

Please cite: Paolo Cignoni, Marco Callieri, Massimiliano Corsini, Matteo Dellepiane, Fabio Ganovelli and Guido Ranzuglia: MeshLab: an Open-Source Mesh Processing Tool. (2008)
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mpqc
Massively Parallel Quantum Chemistry Program
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MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

  • Closed shell and general restricted open shell Hartree-Fock (HF)
  • Density Functional Theory (DFT)
  • Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

  • Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
  • Second order open shell pertubation theory (OPT2[2])
  • Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

oce-draw
??? missing short description for package oce-draw :-(
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openfoam
Open source toolbox for Computational Fluid Dynamics (CFD) - binaries
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OpenFOAM is the free, open source CFD software released and developed primarily by OpenCFD Ltd since 2004. It has a large user base across most areas of engineering and science, from both commercial and academic organisations. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to acoustics, solid mechanics and electromagnetics.

Package contains binaries.

openmx
package for nano-scale material simulations
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OpenMX (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.

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opticalraytracer
Virtual lens/mirror design workshop
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OpticalRayTracer is an application that analyzes systems of lenses and mirrors. It uses optical principles and a virtual optical bench to predict the behavior of many kinds of ordinary and exotic lens types as well as flat and curved mirrors. OpticalRayTracer includes an advanced, easy-to-use interface that allows the user to rearrange the optical configuration by dragging objects around using the mouse.

OpticalRayTracer fully analyzes lens optical properties, including refraction and dispersion. The dispersion display uses color-coded light beams to simplify interpretation of the results.

OpticalRayTracer allows the creation of mirrors, flat and curved. In modern optical designs, mirrors often produce better results than lenses, for example in astronomical instruments. Such instruments can be roughed out in OpticalRayTracer's virtual workbench.

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paw
Physics Analysis Workstation (ang. Stacja robocza do analizy dla fizyków) - program do analizy graficznej
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CERNLIB to zestaw narzędzi do analizy danych oraz biblioteka stworzona na potrzeby fizyki doświadczalnej, zawiera jednak również aplikacje pomocne w innych dziedzinach, takich jak nauki biologiczne.

PAW jest interaktywnym programem zawierającym narzędzia do graficznej prezentacji oraz do analizy statystycznej i matematycznej. Jest przeznaczony do pracy na obiektach bliskich fizykom takich jak histogramy, pliki zdarzeń (Ntuples), wektory itp.

W celu poprawnego funkcjonowania, na architekturach 64-bitowych, program jest łączony statycznie z biblioteką CERN, gdyż nie był projektowany na taką architekturę.

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paw++
Physics Analysis Workstation (Lesstif-enhanced version)
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CERNLIB is a suite of data analysis tools and libraries created for use in physics experiments, but also with applications to other fields such as the biological sciences.

This package includes Paw++, an interactive program for use in analysis and graphical presentation. Paw++ is the same program as PAW (in the "paw" package), but with a more user-friendly Motif-based GUI, compiled against Lesstif in Debian.

The program is linked statically against the CERN libraries on 64-bit architectures in order to function properly, as its design is not very 64-bit clean.

psi3
Zestaw programów chemii kwantowej PSI3
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PSI3 jest pakietem programów z zakresu chemii kwantowej wykorzystujących do obliczeń metody ab-initio. Dzięki wysoce korelacyjnym technikom obliczeniowym jest szczególnie użyteczny w zakresie dokładnego określania własności molekuł, tak małych, jak i średniej wielkości.

Pakiet umożliwia obliczanie energii i gradientów następującymi metodami:

  • Hartree-Focka dla powłoki walencyjnej i ogólnej ograniczonej powłoki otwartej (RHF/ROHF) (w tym analityczne hessiany dla RHF),
  • teorii zaburzeń Mollera-Plesseta z zamkniętą powłoką (MP2),
  • metodą zamknięcia przestrzeni aktywnej SCF (CASSCF),
  • klastrowo-złączonych singli i dubletów (CCSD),
  • klastrowo-złączonych singli i dubletów z perturbacyjnymi trypletami (CCSD(T)) (tylko dla nieograniczonych (UHF) referencyjnych funkcji falowych).

Dodatkowo może liczyć energie następującymi metodami:

  • nieograniczonej otwartej powłoki Hartree-Focka (UHF),
  • teorii perturbacji Moellera-Plesseta dla zamkniętej/otwartej powłoki (MP2),
  • teorii MP2 z zamkniętą powłoką wyraźnie skorelowaną (MP2-R12) oraz teorii MP2 skalowanej ze składowymi spinowymi (SCS-MP2),
  • teorii perturbacji Moellera-Plesseta dla zamkniętej powłoki liniowej R12 (MP2-R12),
  • wieloreferencyjnej konfiguracji-interakcji (MRCI),
  • przybliżonych pojedynczych klastrów drugiego/trzeciego rzędu dubletów (CC2/CC3),
  • pojedynczych klastrów sprzężonych z wieloma odniesieniami dubletów (MRCCSD),
  • zamkniętej powłoki i ogólnie ograniczonego równania otwartej powłoki z pojedynczymi klastrami sprzężonymi z równaniem ruchu (EOM-CCSD).

Pozostałe własności pakietu obejmują m.in.:

  • elastyczne, modularne i dopasowane przez użytkownika formaty wejściowe,
  • obliczenia stanów wzbudzonych metodami CC2/CC3, EOM-CCSD, CASSCF, MRCI i MRCCSD,
  • wewnętrzny optymalizator koordynat geometrycznych,
  • obliczenia częstotliwości harmonicznych,
  • własności jednoelektronowe w rodzaju: momenty dipolowe/kwadrupolowe, orbitale naturalne, potencjały elektrostatyczne, stałe parowania hiperfinicznego, czy gęstość spinową,
  • wykorzystywanie molekularnej symetrii grupowo-punktowej do zwiększenia wydajności.
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pyfr
flux reconstruction in Python
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PyFR is an open-source Python based framework for solving advection-diffusion type problems on streaming architectures using the Flux Reconstruction approach of Huynh. The framework is designed to solve a range of governing systems on mixed unstructured grids containing various element types. It is also designed to target a range of hardware platforms via use of an in-built domain specific language derived from the Mako templating engine.

This package provides the PyFR application.

Please cite: F.D. Witherden, A.M. Farrington and P.E. Vincent: PyFR: An open source framework for solving advection–diffusion type problems on streaming architectures using the flux reconstruction approach. (eprint) Computer Physics Communications 185(11):3028-3040 (2014)
pymca
Applications and toolkit for X-ray fluorescence analysis -- scripts
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PyMca is set of applications and Python libraries for analysis of X-ray fluorescence spectra.

The applications included in this package are:

  • edfviewer - Display and inspection of data files in ESRF Data Format
  • elementsinfo - Displays element specific X-ray data
  • mca2edf - Converts files from SPEC MCA format to EDF
  • peakidentifier - Displays X-ray fluorescence peaks in a given energy range
  • pymcabatch - Batch fitting of spectra
  • pymcapostbatch - Post-processing of batch fitting results
  • pymca - Interactive data-analysis
  • pymcaroitool - Region-of-interest (ROI) imaging tool

The PyMca toolkit can read data files in SPEC, ESRF data file (EDF), OMNIC, HDF5, AIFIRA and SupaVisio formats.

This are the scripts of the package.

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python3-deap
Distributed Evolutionary Algorithms in Python3
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DEAP is a novel evolutionary computation framework for rapid prototyping and testing of ideas. It seeks to make algorithms explicit and data structures transparent. It works in perfect harmony with parallelisation mechanism such as multiprocessing and SCOOP.

This package contains the modules for Python3.

python3-sympy
System algebry komputerowej w Pythonie (Python 3)
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SymPy to biblioteka Pythona przeznaczona do obsługi matematyki symbolicznej. Zaprojektowano ją aby stała się w pełni funkcjonalnym systemem algebry komputerowej (ang. Computer Algebra System - CAS), przy jednoczesnym zachowaniu możliwie najprostszego kodu, tak aby był zrozumiały i łatwy do rozbudowy. SymPy została w całości napisana w Pythonie i nie wymaga żadnych zewnętrznych bibliotek, z wyjątkiem opcjonalnego wsparcia dla kreślenia.

Pakiet zawiera wersję sympy dla Pythona 3.

The package is enhanced by the following packages: texmacs-bin
quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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Quantum ESPRESSO (formerly known as PWscf) is an 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, ultrasoft, and PAW).

Features include:

  • Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses
  • Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves)
  • Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE)
  • Car-Parrinello and Born-Oppenheimer Molecular Dynamics
  • Structural Optimization including transition states and minimum energy paths
  • Spin-orbit coupling and noncollinear magnetism
  • Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts
  • Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations
Please cite: P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21:395502 (2009)
root-system
??? missing short description for package root-system :-(
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science-electronics
Debian Science Electronics transitional package
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Debian-Electronics is now a separate Debian Pure Blend and allows a fine-grained control on the topics to install. To ease the transition, this package will install all user related tasks from Debian-Electronics.

science-numericalcomputation
Pakiety naukowe Debiana do wykonywania obliczeń numerycznych
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Ten metapakiet instaluje pakiety naukowe Debiana, które są użyteczne przy wykonywaniu obliczeń numerycznych. Pakiety te zapewniają tablicowy system obliczeń i wizualizacji do obliczeń naukowych i analizy danych. Pakiety podobne są do systemów komercyjnych, takich jak Matlab i IDL.

siconos
modeling and simulation of nonsmooth dynamical systems (simulation runner tool)
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Siconos is an open-source scientific software primarily targeted at modeling and simulating nonsmooth dynamical systems in C++ and in Python:

  • Mechanical systems (rigid or solid) with unilateral contact and Coulomb friction and impact (nonsmooth mechanics, contact dynamics, multibody systems dynamics or granular materials).
  • Switched Electrical Circuit such as electrical circuits with ideal and piecewise linear components: power converter, rectifier, Phase-Locked Loop (PLL) or Analog-to-Digital converter.
  • Sliding mode control systems.
  • Biology (Gene regulatory network). Other applications are found in Systems and Control (hybrid systems, differential inclusions, optimal control with state constraints), Optimization (Complementarity systems and Variational inequalities), Fluid Mechanics, and Computer Graphics.

This package contains the 'siconos' tool allowing to compile and run Siconos programs/scripts in a single command.

Please cite: Vincent Acary and Bernard Brogliato: The SICONOS Platform :443-488 (2008)
siconos-mechanics-tools
modeling and simulation of nonsmooth dynamical systems (mechanics tools)
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Siconos is an open-source scientific software primarily targeted at modeling and simulating nonsmooth dynamical systems in C++ and in Python:

  • Mechanical systems (rigid or solid) with unilateral contact and Coulomb friction and impact (nonsmooth mechanics, contact dynamics, multibody systems dynamics or granular materials).
  • Switched Electrical Circuit such as electrical circuits with ideal and piecewise linear components: power converter, rectifier, Phase-Locked Loop (PLL) or Analog-to-Digital converter.
  • Sliding mode control systems.
  • Biology (Gene regulatory network). Other applications are found in Systems and Control (hybrid systems, differential inclusions, optimal control with state constraints), Optimization (Complementarity systems and Variational inequalities), Fluid Mechanics, and Computer Graphics.

This package contains tools to allow running, analysing, manipulating, exporting, and viewing the output of mechanical simulations.

Please cite: Vincent Acary and Bernard Brogliato: The SICONOS Platform :443-488 (2008)
tessa
??? missing short description for package tessa :-(
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tessa-mpi
??? missing short description for package tessa-mpi :-(
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toulbar2
Exact combinatorial optimization for Graphical Models
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Toulbar2 is an exact discrete optimization tool for Graphical Models such as Cost Function Networks, Markov Random Fields, Weighted Constraint Satisfaction Problems and Bayesian Nets.

v-sim
Wizualizacja struktur atomowych
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V_Sim wizualizuje struktury atomowe, takie jak kryształy, granice ziaren, cząsteczki itd. (w formacie binarnym lub w formacie zwykłego tekstu).

Renderowanie odbywa się w pseudo 3D z kulkami (atomami) lub strzałkami (spinami). Użytkownik może wchodzić w interakcje za pomocą wielu funkcji, aby wybrać widok, ustawić powiązania, narysować płaszczyzny cięcia, obliczyć powierzchnie z pól skalarnych, zduplikować węzły, zmierzyć geometrię itd. Ponadto, V_Sim umożliwia eksportowanie widoku jako obrazu w formatach PNG, JPG, PDF (bitmapa), SVG (schemat) i innych formatach. Dostępne są również narzędzia do kolorowania atomów z wartości danych lub do animowania na ekranie wielu plików pozycji.

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Official Debian packages with lower relevance

evolver-nox
Surface Evolver (modelator powierzchni) - bez obsługi X
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Surface Evolver to interaktywny program do modelowania powierzchni cieczy, kształtowanej pod wpływem różnych sił i napięć.

Pakiet zawiera warianty evolver-a skompilowane z różnymi formatami zmiennoprzecinkowymi (double, long double, quadruple), ale bez obsługi X.

The package is enhanced by the following packages: evolver-doc
evolver-ogl
Surface Evolver (modelator powierzchni) - z wyświetlaczem wykorzystującym OpenGL
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Surface Evolver to interaktywny program do modelowania powierzchni cieczy, kształtowanej pod wpływem różnych sił i napięć.

Pakiet zawiera warianty evolver-a skompilowane z różnymi formatami zmiennoprzecinkowymi (double, long double, quadruple), i z wyświetlaczem opartym na OpenGL/GLUT.

The package is enhanced by the following packages: evolver-doc
feel++-apps
??? missing short description for package feel++-apps :-(
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openctm-tools
Tools for compression of 3D triangle meshes
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OpenCTM — the Open Compressed Triangle Mesh file format — is a file format, a software library and a tool set for compression of 3D triangle meshes. The geometry is compressed to a fraction of comparable file formats, and the format is easily accessible through a simple, portable API.

This package contains the programs ctmconv and ctmview, used to convert and view OpenCTM files.

paw-demos
Physics Analysis Workstation examples and tests
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CERNLIB is a suite of data analysis tools and libraries created for use in physics experiments, but also with applications to other fields such as the biological sciences.

This package includes example scripts for use by PAW or Paw++, and test scripts to make sure that the PAW or Paw++ programs behave correctly. You may run the examples and tests with the included paw-demos program.

science-mathematics
Pakiety naukowe Debiana związane z matematyką
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Ten metapakiet instaluje pakiety naukowe Debiana związane z matematyką. Niektóre osoby może zainteresować również debtag field::mathematics i, w zależności od zainteresowania, metapakiet education-mathematics.

science-statistics
Pakiety naukowe Debiana związane ze statystykami
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Ten metapakiet jest częścią zestawu naukowego Debiana (Debian Pure Blend "Debian Science") i instaluje pakiety związane z obliczeniami statystycznymi. Zadania takie są powszechne i przydatne dla każdej działalności naukowej. Pakiet zależy od wielu pakietów R, a także od innych narzędzi przydatnych do tworzenia statystyk. Ponadto, sugerowane są zadania z matematyki naukowej, co wymaga dodatkowej instalacji odpowiedniego oprogramowania matematycznego.

Packaging has started and developers might try the packaging code in VCS

fdmnes
calculates spectra of different spectroscopies
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FDMNES calculates the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material. It gives the absorption cross sections of photons around the ionization edge, that is in the energy range of XANES in the EXAFS. The calculation is performed with all conditions of rectilinear or circular polarization. In the same way, it calculates the structure factors and intensities of anomalous or resonant diffraction spectra (DAFS or RXD). FDMNES also allows the comparison of the simulated spectra to experimental ones with the help of objective criteria.

geant4
physics simulation toolkit
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Version: 11.0.1+ds-1

Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science.

This is a metapackage depending on all libraries.

Unofficial packages built by somebody else

octaviz
3D visualization system for Octave
License: unknown

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 of Debian Science team: 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

No known packages available but some record of interest (WNPP bug)

blzpack - wnpp
library for solving large sparse eigenproblems
Responsible: Ondrej Certik
License: BSD
Debian package not available

BLZPACK (for Block LancZos PACKage, release 04/00) is a standard Fortran 77 implementation of the block Lanczos algorithm intended for the solution of the standard eigenvalue problem Ax=µx or the generalized eigenvalue problem Ax=µBx, where A and B are real, sparse symmetric matrices, µ an eigenvalue and x an eigenvector.

The development of this eigensolver was motivated by the need to solve large, sparse, generalized problems from free vibration analyses in structural engineering. Several upgrades were performed afterwards aiming at the solution of eigenvalues problems from a wider range of applications.

Documentation: user's guide, technical report and comprehensive bibliography.

Install this package if you need to compile or link against BLZPACK.

clhep - wnpp
Class Library for High Energy Physics
Responsible: Lifeng Sun
License: GPL-3, LGPL-3
Debian package not available
Language: C++

The CLHEP package is a set of High Energy Physics specific foundation and utility classes such as random generators, physics vectors, geometry and linear algebra.

gate - wnpp
Geant4 Application for Emission Tomography
Responsible: Nicolas Spalinger
License: LGPL
Debian package not available

GATE incorporates the Geant4 libraries in a modular, versatile, and scripted simulation toolkit which is adapted to the field of nuclear medicine both in PET (Positron Emission Tomography) and SPECT (Single Photon Emission Computer Tomography). It allows the accurate description of time-dependent phenomena such as source or detector movement and source decay kinetics. The ability to synchronize all time-dependent components allows a coherent description of the acquisition process. It makes it possible to perform realistic simulations of data acquisitions in time.

No known packages available

espresso++
Extensible Simulation Package for Research on Soft matter
License: Not yet known (hopefully free)
Debian package not available

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.

jfreemesh
3D mesh library in Java
License: QPL
Debian package not available

JFreeMesh is a 3D mesh library written in Java and providing a high level API for mesh manipulation. JFreeMesh is based on a descending mesh data structure but simulate a full connectivity mesh by providing optimized method to access to any upper mesh element by using the global mesh methods. Therefore,

 JFreeMesh allows to load a large amount of mesh elements for a small memory
foot print. JFreeMesh comes with a default mesh loader based on the GMSH file

format and provides, through the JFreeMesh-VTK package, an exporter to VTK.

spis
Software toolkit for spacecraft-plasma interactions modelling
License: GPL
Debian package not available

JSPIS stands for Spacecraft Plasma Interaction System. SPIS project aims at developing a software toolkit for spacecraft-plasma interactions modelling.

*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 247866