Debian Science Project
Summary
Nanoscale Physics Development
Debian Science Nanoscale Physics - udviklingspakker

Denne metapakke vil installere Debian Science-pakker, som kan være nyttige til udvikling af programmer for fysik i nanoskala.

Du er måske også interesseret i debmærket field::physics og, afhængig af dit fokus, i metapakkerne nanoscale-physics, physics og 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 Nanoscale Physics Development packages

Official Debian packages with high relevance

abinit-doc
Pakke for elektroniske strukturberegninger - dokumentation
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ABINIT er en pakke, hvis vigtigste program gør det muligt at finde den samlede energi, ladningstæthed og elektronisk struktur for systemer lavet af elektroner og kerner (molekyler og periodiske faste stoffer) inden for tæthedsfunktionalteori (DFT), via pseudopotentialer og planewave-basis.

ABINIT indeholder også muligheder for at optimere geometrien ifølge DFT-kræfter og -spændinger, eller til at udføre molekylære simuleringer ved hjælp af disse kræfter, eller til at generere dynamiske matricer, Born-effektive ladninger, og dielektriske tensorer. Opløftede tilstande kan beregnes inden den tidsafhængige tæthedsfunktionalteori (for molekyler), eller inden for Many-Body-perturbationsteorien (GW-tilnærmelsen). Ud over den vigtige ABINIT-kode, tilbydes forskellige redskabsprogrammer.

Denne pakke indeholder dokumentationen og øvelser.

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)
gsl-bin
GNu Scientific Library (GSL) - binær pakke
Maintainer: Dirk Eddelbuettel
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GNU Scientific Library (GSL) er en samling af rutiner for numerisk analyse. Rutinerne er skrevet fra bunden af i C af GSL-holdet, og præsenterer en moderne API for C-programmører, mens der er mulighed for at skrive omslag for sprog på meget højt niveau.

Denne pakke tilbyder flere eksempler på binære filer.

Adresse: http://www.gnu.org/software/gsl/

libblas-dev
Basic Linear Algebra Subroutines 3, statisk bibliotek
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Denne pakke er en binær inkompatibel opgradering til pakken blas-dev. Flere mindre ændringer til C-grænsefladen er blevet indarbejdet.

BLAS (Basic Linear Algebra Subroutines) er et sæt af effektive rutiner, til de fleste grundlæggende vektor- og matricehandlinger. De anvendes i udbredt grad som grundlaget for andet højkvalitets- programmel for lineær algebra, eksempelvis lapack og linpack. Denne implementering er Fortran 77 reference-implementeringen, der findes i netlib.

Denne pakke indeholder en statisk version af biblioteket.

Please cite: E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen: LAPACK Users' Guide (1999)
libcbf-dev
development files for CBFlib
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CBFLIB is a library of ANSI-C functions providing a simple mechanism for accessing Crystallographic Binary Files (CBF files) and Image-supporting CIF (imgCIF) files. The CBFLIB API is loosely based on the CIFPARSE API for mmCIF files. CBFLIB does not perform any semantic integrity checks and simply provides functions to create, read, modify and write CBF binary data files and imgCIF ASCII data files.

This package contains libraries and header files for program development.

The package is enhanced by the following packages: cbflib-doc
libccp4-dev
CCP4 core functionality - development files
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The CCP4 software suite is based around a library of routines which cover common tasks, such as file opening, parsing keyworded input, reading and writing of standard data formats, applying symmetry operations, etc. Programs in the suite call these routines which, as well as saving the programmer some effort, ensure that the varied programs in the suite have a similar look-and-feel.

The library contains several sub components:

  • CMTZ library -- Contains a variety of functions for manipulating the data structure, for example adding crystals, datasets or columns. The data structure can be dumped to an output MTZ data file.

  • CMAP library -- Functions defining the C-level API for accessing CCP4 map files.

  • CSYM library -- a collection of functions centered around a data file syminfo.lib which is auto-generated from sgtbx (the Space Group Toolbox of cctbx).

  • CCP4 utility library -- many utility functions which either give specific CCP4 or platform independent functionality.

  • CCP4 Parser library -- provides CCP4-style parsing, as used for processing keywords of CCP4 programs, MTZ header records, etc.

  • CCP4 resizable arrays -- defines an object and methods which looks just like a simple C array, but can be resized at will without incurring excessive overheads.

libcctbx-dev
Computational Crystallography Toolbox - teksthoveder
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Computational Crystallography Toolbox indeholder de følgende moduler:

  • annlib_adaptbx:
  • boost_adaptbx: omslag for Boost-funktionalitet i CCTBX
  • cbflib_adaptbx:
  • ccp4io_adaptbx:
  • cctbx: Biblioteker for generel krystallografiske programmer, nyttig for både lille-molekylde og makro-molekyle krystallografi.
  • cma_es:
  • crys3d: Moduler for visningen af molekyler, elektrontæthed og reciprokke rumdata.
  • dxtbx: The Diffraction Image Toolbox, et bibliotek til at håndtere røntgendetektordata med arbitrær kompleksitet fra en række standardformater.
  • fable: Fortran EMulation-bibliotek for omkodning af Fortran77 til C++.
  • gltbx: Pythonbindinger for OpenGL
  • iotbx: Arbejde med fælles krystallografiske filformater.
  • libtbx: Byggesystemet fælles for alle andre moduler.
  • mmtbx: Funktionalitet specifik for makromolekylære krystallografi.
  • omptbx: OpenMP-grænseflade.
  • rstbx: En reciprok rumværktøjskasse til automatisk indeksering af små molekyle Bragg-diffraktion, given de reciprokke rumvektorer.
  • scitbx: Generelle videnskabelige beregninger. Dette inkluderer en familie af C++-tabeltyper på højt niveau, et hurtigt Fourier-transformationsbibliotek og en C++-omkodning af det populære L-BFGS kvasi-Newton minimeringsprogram.
  • smtbx: Lille-molekyle krystallografi.
  • spotfinder:
  • tbxx:
  • wxtbx: wxPython-styring brugt i den grafiske brugerflade Phenix og diverse redskaber

Denne pakke tilbyder alt krævet for at henvise mod cctbx-bibliotekerne.

libcexceptions-dev
C-undtagelseshåndteringsbibliotek - udviklingsfiler
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Omslag for C-funktioner, der tillader brug af try ... catch ... blocks i C-sprog. Omsluttede funktioner inkluderer hukommelsesallokering, standard I/O og strdup.

Denne pakke indeholder de statiske biblioteks- og tekshovedfiler.

Please cite: Saulius Gražulis, Andrius Merkys, Antanas Vaitkus and Mykolas Okulič-Kazarinas: Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography 48:85-91 (2015)
libclipper-dev
object oriented development kit for crystallographic computing
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The aim of the clipper project is to produce a set of object-oriented libraries for the organisation of crystallographic data and the performance of crystallographic computation.

This package contains development environment for programs which will use the clipper libraries.

The package is enhanced by the following packages: libclipper-doc
libcod-precision-perl
COD-præcisionshåndteringsmodul for Perlsproget
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COD::Precision, modul til at håndtere præcision i Crystallographic Information Format-notation (CIF), udtrykt som standardusikkerheder i parenteser ved siden af værdien.

Please cite: Saulius Gražulis, Andrius Merkys, Antanas Vaitkus and Mykolas Okulič-Kazarinas: Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography 48:85-91 (2015)
libcoordgen-dev
2D-koordinatoprettelse for kemiske forbindelser - teksthovedfiler
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Denne pakke tilbyder Open Source-udgivelsen af Schroedingers rutiner for 2D-koordinatrepræsentation af kemiske forbindelser.

Denne pakke tilbyder teksthovedfiler for udvikling mod API'en for det bibliotek.

libetsf-io-dev
Statiske biblioteker og Fortranmodulfiler for ETSF_IO
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ETSF_IO er et bibliotek for F90-rutiner til at læse/skrive ETSF-filformatet.

Denne pakke indeholder de statiske biblioteker tilbudt af ETSF_IO så elektroniske strukturkoder kan læse og skrive ETSF-filer. Indeholder også modulfilen brugt af Fortrankompileren.

libetsf-io-doc
Udviklerdokumentations-API og øveprogrammer for ETSF_IO
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ETSF_IO er et bibliotek for F90-rutiner til at læse/skrive ETSF-filformatet.

Denne pakke indeholder HTML-dokumentationen for API'en og nogle øvelser på hvordan biblioteket bruges i elektroniske strukturkoder.

libfftw3-dev
Bibliotek for beregning af Fast Fourier Transforms - udvikling
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FFTW-biblioteket beregner Fast Fourier Transforms (FFT) i en eller flere dimensioner. Den er ekstrem hurtig. Denne pakke indeholder det statistisk lænkede bibliotek, hovedfiler og testprogrammer.

Denne pakke indeholder teksthovedfiler og statiske biblioteker. For dokumentation se libfftw3-doc.

Please cite: Matteo Frigo and Steven G. Johnson: The Design and Implementation of FFTW3. (eprint) 93(2):216–231 (2005)
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libgsl0-dev
GNU Scientific Library (GSL) - videnskabeligt GNU-bibliotek (udviklingspakke)
Maintainer: Dirk Eddelbuettel
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GNU Scientific Library (GSL) er en samling af rutiner for numerisk analyse. Rutinerne er skrevet fra bunden af i C af GSL-holdet, og præsenterer en moderne API for C-programmører, mens der er mulighed for at skrive omslag for sprog på meget højt niveau.

Denne pakke indeholder hovedfilerne, de statiske biblioteker og de symbolske henvisninger, som udviklere, der gør brug af GNU GSL vil behøve.

libhdf5-dev
HDF5 - udviklingsfiler - seriel version
Maintainer: Gilles Filippini
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Hierarchical Data Format 5 (HDF5) er et filformat og bibliotek til at gemme videnskabelige data. HDF5 blev designet og implementeret til at tage højde for svaghederne ved HDF4.x. Filformatet har en meget funktionsrig og fleksibel datamodel, understøtter filer større end 2 GB og understøtter parallel I/O.

Denne pakke indeholder udviklingsfiler for serielle platforme.

libhepmc3-dev
Hændelsespunkt for Monte Carlo-generatorer - udviklingsfiler
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HepMC-pakken er en objektorienteret hændelsespunkt skrevet i C++ for højenergifysiske Monte Carlo-generatorer.

Mange udvidelser fra HEPEVT, Fortran HEP-standarden, er understøttet: Antallet af punkter er ubegrænset, »spin density matricer« kan gemmes med hver vertex, strømmønstre (såsom farve) kan gemmes og spores, heltal der repræsentationer vilkårligt oprettede tilstande kan gemmes, og et arbitrært antal af hændelsesvægte kan inkluderes. Partikler og verticer holdes adskilt i en grafstruktur, fysisk lig en fysikhændelse.

Den tilføjede information understøtter modularisationen af hændelsesgeneratorer. Hændelsesinformation tilgås i form af iteratorer leveret med pakken.

Denne pakke indeholder udviklingsfiler for HepMC3.

libkim-api-dev
Udviklingsfiler for KIM-API
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KIM API'en er en Application Programming Interface for atomistiske simuleringer. API'en tilbyder en standard for udveksling af information mellem atomistiske simuleringskoder (molekylære dynamikker, molekylær statistikker, gitterdynamikker, Monte Carlo etc.) og interatomiske modeller (potentialer eller kraftfelter). Inkluderer også et sæt af biblioteksrutiner for brug af API'en med bindinger for:

FORTRAN 77, Fortran 90/95, Fortran 2003 C, C++

Atomistiske simuleringskoder der understøtter KIM API'en fungerer problemfrit med KIM-overholdende interatomiske modeller (KIM-modeller) distribueret på denne hjemmeside. Grænsefladen er beregningseffektiv og kræver ofte relativ mindre ændringer til eksisterende kode.

Denne pakke indeholder udviklingsfilerne (teksthoveder og dokumentation) for KIM-API.

liblapack-dev
Bibliotek for lineære algebrarutiner 3 - statisk version
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LAPACK version 3.X er et omfattende FORTRAN-bibliotek, som udfører lineære algebra-operationer inklusiv matrix-inversioner, løsninger af mindste kvadrater for lineære sæt af ligninger, egenvektor-analyse, singulær-værdi dekomposition etc. Det er en meget omfattende og anerkendt pakke, som har mødt omfattende brug i det videnskabelige samfund.

Denne pakke indeholder en statisk version af biblioteket.

Please cite: E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen: LAPACK Users' Guide (1999)
liblapack-doc
Bibliotek for lineære algebrarutiner 3 - dokumentation
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LAPACK version 3.X er et omfattende FORTRAN-bibliotek, som udfører lineære algebra-operationer inklusiv matrix-inversioner, løsninger af mindste kvadrater for lineære sæt af ligninger, egenvektor-analyse, singulær-værdi dekomposition etc. Det er en meget omfattende og anerkendt pakke, som har mødt omfattende brug i det videnskabelige samfund.

Denne pakke indeholder:

  • manualsider for BLAS- og LAPACK-rutiner
  • Lapack-brugermanualen (i HTML)
  • manualen for LAPACKE E-grænsefladen til LAPACK (i PDF)
Please cite: E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen: LAPACK Users' Guide (1999)
libmaeparser-dev
Udviklingsfiler til at fortolke Schrödinger Maestro-filer
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Denne pakke tilbyder teksthovedfiler til at udvikle ens egne programmer, der bruger et bibliotek med en åben kildekode-fortolker for Maestrofiler (.mae).

libmctc-lib-dev
modular computation tool chain library (development files)
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Common tool chain for working with molecular structure data in various applications. This library provides a unified way to perform operations on molecular structure data, like reading and writing to common geometry file formats.

This package contains development files.

libmmdb2-dev
macromolecular coordinate library - development files
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MMDB is designed to assist developers in working with macromolecular coordinate files. The library handles both PDB and mmCIF format files.

The Library also features an internal binary format, portable between different platforms. This is achieved at uniformity of the Library's interface functions, so there is no difference in handling different formats.

MMDB provides various high-level tools for working with coordinate files, including reading and writing, orthogonal-fractional transforms, generation of symmetry mates, editing the molecular structure and more.

This package contains library and header files needed for program development.

libmpich-dev
Development files for MPICH
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MPICH is a high-performance and widely portable implementation of the MPI-3.1 standard from the Argonne National Laboratory. It efficiently supports different computation and communication platforms including commodity clusters, SMPs, massively parallel systems, and high-speed networks. This release has all MPI 3.1 functions and features required by the standard with the exception of support for the "external32" portable I/O format and user-defined data representations for I/O.

This package includes the MPICH headers and static libraries, as well as the compiler wrappers needed to build MPICH programs.

libncrystal-dev
Monte Carlo-simuleringer af neutroner i krystaller - udviklingsfiler
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Dette er en kildedistribution for NCrystal, et bibliotek og associerede værktøjer, der aktiverer beregninger for Monte Carlo-simuleringer for thermal-neutroner i krystaller.

Denne pakke indeholder udviklingsfilerne.

libnetcdf-dev
Oprettelse, adgang til og deling af videnskabelige data
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NetCDF (network Common Data Form) er et sæt af grænseflader til tabelorienteret dataadgang og en frit distribueret samling af dataadgangsbiblioteker for C, Fortran, C++, Java og andre sprog. NetCDF-bibliotekerne understøtter et af maskinen uafhængigt format til repræsentation af videnskabelige data. Sammen, grænsefladerne, biblioteket og formatet, understøttes oprettelsen, adgangen til og delingen af videnskabelige data.

Denne pakke indeholder teksthoveder.

libnexus-dev
NeXus scientific data file format - development libraries
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NeXus is a common data format for neutron, X-ray, and muon science. It is being developed as an international standard by scientists and programmers representing major scientific facilities in Europe, Asia, Australia, and North America in order to facilitate greater cooperation in the analysis and visualization of neutron, X-ray, and muon data.

This is the package containing the development libraries.

libnexus-java
NeXus scientific data file format - java libraries
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NeXus is a common data format for neutron, X-ray, and muon science. It is being developed as an international standard by scientists and programmers representing major scientific facilities in Europe, Asia, Australia, and North America in order to facilitate greater cooperation in the analysis and visualization of neutron, X-ray, and muon data.

This is the package containing the java libraries.

liboce-ocaf-dev
OpenCASCADE Community Edition CAE-platformsbibliotek - udviklingsfiler
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OpenCASCADE er en programpakke for 3D-overflade og fast modellering, visualisering, dataudveksling og hurtig programudvikling. Det er en glimrende platform for udvikling af numerisk simulationssoftware inklusive CAD/CAM/CAE, AEC og GIS samt PDM-programmer.

Denne pakke indeholder teksthoveder og symbolske henvisninger for biblioteker leveret af liboce-ocaf11.

liboce-visualization-dev
OpenCASCADE Community Edition CAE-platformsbibliotek - udviklingsfiler
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OpenCASCADE er en programpakke for 3D-overflade og fast modellering, visualisering, dataudveksling og hurtig programudvikling. Det er en glimrende platform for udvikling af numerisk simulationssoftware inklusive CAD/CAM/CAE, AEC og GIS samt PDM-programmer.

Denne pakke indeholder teksthoveder og symbolske henvisninger for biblioteker leveret af liboce-visualization11.

libopenmpi-dev
Bibliotek til beskedvideresendelse med høj ydelse - hovedfiler
Maintainer: Alastair McKinstry
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Open MPI er et projekt, der kombinerer teknologier og ressourcer fra flere andre projekter (FT-MPI, LA-MPI, LAM/MPI og PACX-MPI) for at bygge det bedste tilgængelige MPI-bibliotek. En fuldstændig ny MPI-3-overholdende implementering. Open MPI tilbyder fordele for system- og softwareleverandører, programudviklere og computervidenskabsforskere.

Denne pakke indeholder hovedfilerne og kompileromslagene, som er krævet for at kompilere og lænke programmer mod libopenmpi.

libroot-math-mlp-dev
Flerlags perceptron-udvidelse for ROOT - udviklingsfiler
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ROOT-systemet tilbyder et sæt af OO-rammeværktøjer med al den funktionalitet, som er krævet for at håndtere og analysere store mængder af data effektivt.

Denne pakke indeholder udviklingsfiler til mlp-udvidelsesmodulet for ROOT, der tilbyder en Multi Layer Perceptron Neural Network-pakke for ROOT.

libroot-montecarlo-vmc-dev
Virtuel Monte-Carlo-bibliotek for ROOT - udviklingsfiler
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ROOT-systemet tilbyder et sæt af OO-rammeværktøjer med al den funktionalitet, som er krævet for at håndtere og analysere store mængder af data effektivt.

Denne pakke indeholder udviklingsfiler for Vmc-biblioteket for ROOT.

libroot-tmva-dev
Toolkit for multivariate data analysis - development files
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The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data efficiently.

The Toolkit for Multivariate Analysis (TMVA) provides a ROOT-integrated environment for the parallel processing and evaluation of MVA techniques to discriminate signal from background samples. It presently includes (ranked by complexity):

  • Rectangular cut optimisation
  • Correlated likelihood estimator (PDE approach)
  • Multi-dimensional likelihood estimator (PDE - range-search approach)
  • Fisher (and Mahalanobis) discriminant
  • H-Matrix (chi-squared) estimator
  • Artificial Neural Network (two different implementations)
  • Boosted Decision Trees

The TMVA package includes an implementation for each of these discrimination techniques, their training and testing (performance evaluation). In addition all these methods can be tested in parallel, and hence their performance on a particular data set may easily be compared.

This package provides development files of TMVA package for ROOT.

libscalapack-mpi-dev
Scalable Linear Algebra Package - udviklingsfiler for MPI
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ScaLAPACK er parallelversionen af LAPACK brugt på klynger.

Der er pakker for de delte biblioteker, for de statiske biblioteker og udviklingsfilerne (denne pakke) og for testprogrammer.

Også inkluderet:

  • PBLAS, Parallel Basic Linear Algebra-underprogrammer
  • BLACS, Basic Linear Algebra Communication-underprogrammer

Dette er en overgangspakke, der afhænger af scalpacks udviklingspakke, der understøtter standardimplementeringen for MPI på denne arkitektur.

libsis-jhdf5-java
Nemt anvendeligt HDF-bibliotek for Java
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JHDF5 er en Javabinding for HDF Group-biblioteket for HDF5, der fokuserer på nem anvendelse, der blev udviklet af CISD og vedligeholdes nu af ETH SIS. Biblioteket bruger HDF5 1.8 fra HDF Group og filer oprettet med JHDF5 er fuldt kompatible med HDF5 1.6/1.8 (efter dit valg).

libspfft-dev
Sparse 3D FFT library with MPI, OpenMP, CUDA / ROCm support (development files)
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SpFFT was originally intended for transforms of data with spherical cutoff in frequency domain, as required by some computational material science codes. For distributed computations, SpFFT uses a slab decomposition in space domain and pencil decomposition in frequency domain (all sparse data within a pencil must be on one rank). If desired, the library can be compiled without any parallelization (MPI, OpenMP, CUDA / ROCm).

This package contains development files.

libssm-dev
Makromolekylær superposition-bibliotek - udviklingsfiler
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SSM er et makromolekylært koordinat superposition-bibliotek, skrevet af Eugene Krissinel fra EBI.

Biblioteket implementerer SSM-algoritmen for proteinstruktursammenligning i tre dimensioner, der indeholder en original procedure af matchende grafer bygget oven på proteinets sekundær-struktur elementer, fulgt af en iterativ tredimensionel sammenligning af protein backbone Calpha-atomer.

Denne pakke indeholder biblioteker og teksthovedfiler krævet for programudvikling.

Please cite: E. Krissinel and K. Henrick: Secondary-structure matching (SSM), a new tool for fast protein structure alignment in three dimensions. (PubMed,eprint) Acta Crystallogr D Biol Crystallogr. 60(1):2256-68 (2004)
libsymspg-dev
C library for crystal symmetry determination (development files)
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Spglib is a C library for crystal symmetry determination. Symmetry operations, space groups and other data can be obtained using this symmetry finder.

Features include:

  • Identify space-group type
  • Find symmetry operations
  • Find a primitive cell
  • Search irreducible k-points
  • Refine crystal structure
  • Wyckoff position assignment

This package contains static library and header files.

Please cite: Atsushi Togo and Isao Tanaka: Spglib: a software library for crystal symmetry search. (2018)
libufo-dev
Library for high-performance, GPU-based computing - devel
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The UFO data processing framework is a C library suited to build general purpose streams data processing on heterogeneous architectures such as CPUs, GPUs or clusters. It is extensively used at the Karlsruhe Institute of Technology for Ultra-fast X-ray Imaging (radiography, tomography and laminography).

A gobject-instrospection binding is also provided to write scripts or user interfaces.

This package contain the development files for libufo.

libxc-dev
Library of Exchange-Correlation Functionals (development files)
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LibXC is a library of exchange-correlation (XC) functionals for density-functional theory (DFT). The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by other codes.

This package contains the static library, the C headers and the Fortran modules necessary for developers.

netcdf-doc
Dokumentation for NetCDF
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NetCDF (network Common Data Form) er en grænseflade til videnskabelig dataadgang og et frit distrubuerbart programbibliotek, der implementerer denne grænseflade. netCDF-biblioteket definerer også et maskinuafhængigt format til at repræsentere videnskabelige data. Samen understøtter grænsefladen og biblioteket oprettelse, adgang og deling af videnskabelige data.

Denne pakke indeholder dokumentationen for NetCDF-biblioteket i en række formater.

pyfai
Fast Azimuthal Integration-skripter
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PyFAI er et Pythonbibliotek for azimuthal integration; biblioteket giver mulighed for konvertering af diffraktionsbilleder taget med 2D-detektorer såsom CCD-kameraer til X-røntgen pulverbilleder, som kan bruges af andre programmer såsom Rietvelds forfiningsværktøjer (dvs. FullPorf), faseanalyse eller teksturanalyse.

Da PyFAI er et bibliotek, dets hovedformål er at være integreret i andre værktøjer såsom PyMca, LiMa eller EDNA. For at udføre dataanalyse på nettet skal den præcise beskrivelse af den eksperimentelle opsætning være kendt. Dette er årsagen til, at PyFAI inkluderer optimeringskode for geometri der arbejder på »powder rings« fra referenceprøver. Alternativt kan PyFAI også importere geometrier tilpasset med andre værktøjer såsom Fit2D.

PyFAI er blevet designet til at fungere med enhver slags detektor med enhver geometri (transmission, reflektion, off-axis ...). Den bruger Pythonbiblioteket FabIO til at læse de fleste billeder taget af diffractometer.

python3-binoculars
Surface X-ray diffraction 2D detector data reduction - Python3
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BINoculars is a tool for data reduction and analysis of large sets of surface diffraction data that have been acquired with a two-dimensional X-ray detector. The intensity of each pixel of a two-dimensional detector is projected onto a three-dimensional grid in reciprocal-lattice coordinates using a binning algorithm. This allows for fast acquisition and processing of high-resolution data sets and results in a significant reduction of the size of the data set. The subsequent analysis then proceeds in reciprocal space. It has evolved from the specific needs of the ID03 beamline at the ESRF, but it has a modular design and can be easily adjusted and extended to work with data from other beamlines or from other measurement techniques.

This is the Python 3 version of the package.

python3-cctbx
Python Toolbox for krystallografi
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Computational Crystallography Toolbox indeholder de følgende moduler:

  • annlib_adaptbx:
  • boost_adaptbx: omslag for Boost-funktionalitet i CCTBX
  • cbflib_adaptbx:
  • ccp4io_adaptbx:
  • cctbx: Biblioteker for generel krystallografiske programmer, nyttig for både lille-molekylde og makro-molekyle krystallografi.
  • cma_es:
  • crys3d: Moduler for visningen af molekyler, elektrontæthed og reciprokke rumdata.
  • dxtbx: The Diffraction Image Toolbox, et bibliotek til at håndtere røntgendetektordata med arbitrær kompleksitet fra en række standardformater.
  • fable: Fortran EMulation-bibliotek for omkodning af Fortran77 til C++.
  • gltbx: Pythonbindinger for OpenGL
  • iotbx: Arbejde med fælles krystallografiske filformater.
  • libtbx: Byggesystemet fælles for alle andre moduler.
  • mmtbx: Funktionalitet specifik for makromolekylære krystallografi.
  • omptbx: OpenMP-grænseflade.
  • rstbx: En reciprok rumværktøjskasse til automatisk indeksering af små molekyle Bragg-diffraktion, given de reciprokke rumvektorer.
  • scitbx: Generelle videnskabelige beregninger. Dette inkluderer en familie af C++-tabeltyper på højt niveau, et hurtigt Fourier-transformationsbibliotek og en C++-omkodning af det populære L-BFGS kvasi-Newton minimeringsprogram.
  • smtbx: Lille-molekyle krystallografi.
  • spotfinder:
  • tbxx:
  • wxtbx: wxPython-styring brugt i den grafiske brugerflade Phenix og diverse redskaber

Denne pakke tilbyder en udvalgt samling af Pythonmoduler fra projektet cctbx.

python3-cif2cell
Forbered CIF-filer for elektroniske strukturberegninger
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Cif2celle er et værktøj til at oprette den geometriske opsætning for diverse elektroniske strukturkoder fra en CIF-fil (Crystallographic Information Framework). Koden vil oprette krystalstrukturen for den primitive celle eller den konventionelle celle.

Please cite: Torbjörn Björkman: CIF2Cell: Generating geometries for electronic structure programs. Computer Physics Communications 182(5):1183 - 1186 (2011)
python3-fabio
I/O-bibliotek for billeder fremstillet af 2D X-røntgen-detektorer - Python 3
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FabIO er et I/O-bibliotek for billeder fremstillet af 2D X-røntgen-detektorer og det er skrevet i Python. FabIO understøtter billeddetektorer fra et dusin firmaer (inklusive mar, Dectris, ADSC, Hamamatsu, Oxford ...), i alt 20 forskellige filformater (såsom CBF, EDF, TIFF ...) og tilbyder en ensartet grænseflade til deres teksthoveder (som en Pythonordbog) og datasæt (som en numpy ndarray af heltal eller kommatal).

Dette er Python 3-versionen af pakken.

python3-gpyfft
Omslag for OpenCL FFT-biblioteket clFFT - Python 3
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Dette Pythonomslag er designet til tæt integration med PyOpenCL. Det består af et Cython-baseret omslag på lavt niveau med en grænseflade svarende til det underliggende C-bibliotek. Oven på dette tilbydes en grænseflade på højt niveau til arbejde på data indeholdt i instanser af pyopencl.array.Array, en numpy arbejdslignende tabelklasse for GPU-beregninger. Grænsefladen har fået lidt inspiration fra pyFFTW. For detaljer om grænsefladen se fft.py.

Denne pakke installerer biblioteket for Python 3.

python3-nxs
NeXus scientific data file format - Python 3 binding
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NeXus is a common data format for neutron, X-ray, and muon science. It is being developed as an international standard by scientists and programmers representing major scientific facilities in Europe, Asia, Australia, and North America in order to facilitate greater cooperation in the analysis and visualization of neutron, X-ray, and muon data.

This is the package containing the Python 3 bindings.

python3-periodictable
Extensible periodic table of the elements (Python 3)
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This package provides a periodic table of the elements with support for mass, density and xray/neutron scattering information.

Masses, densities and natural abundances come from the NIST Physics Laboratory, but do not represent a critical evaluation by NIST scientists.

Neutron scattering calculations use values collected by the Atomic Institute of the Austrian Universities. These values do corresponding to those from other packages, though there are some differences depending to the tables used. Bound coherent neutron scattering for gold in particular is significantly different from older value: 7.63(6) as measured in 1974 compared to 7.90(7) as measured in 1990.

X-ray scattering calculations use a combination of empirical and theoretical values from the LBL Center for X-ray Optics. These values differ from those given in other sources such as the International Tables for Crystallography, Volume C, and so may give different results from other packages.

This package installs the library for Python 3.

python3-pycodcif
error-correcting CIF parser - Python3 bindings
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Python bindings for Crystallographic Information Format (CIF) v1.1 and v2.0 parser, which is written in C language, and developed by the Crystallography Open Database. A CIF format file is represented by a list of data blocks, where each data block is represented by a dictionary.

This package installs the library for Python 3.

Please cite: Saulius Gražulis, Andrius Merkys, Antanas Vaitkus and Mykolas Okulič-Kazarinas: Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography 48:85-91 (2015)
python3-pyfftw
Pythonic wrapper around FFTW - Python 3
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Pythonic wrapper around FFTW, the speedy FFT library. The ultimate aim is to present a unified interface for all the possible transforms that FFTW can perform.

Both the complex DFT and the real DFT are supported, as well as arbitrary axes of abitrary shaped and strided arrays, which makes it almost feature equivalent to standard and real FFT functions of numpy.fft (indeed, it supports the clongdouble dtype which numpy.fft does not).

pyFFTW is BSD-licensed and should not be confused with python-fftw, a GPL-licensed python module with the same aim of providing python bindings to FFTW3. Or python3-gpyfft, which provides bindings to the OpenCL FFT library clFFT.

This package provides the Python 3 bindings.

python3-qutip
python package for simulating the dynamics of open quantum systems
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QuTiP is open-source software for simulating the dynamics of open quantum systems. The QuTiP library depends on the excellent Numpy, Scipy, and Cython numerical packages. In addition, graphical output is provided by Matplotlib. QuTiP aims to provide user-friendly and efficient numerical simulations of a wide variety of Hamiltonians, including those with arbitrary time-dependence, commonly found in a wide range of physics applications such as quantum optics, trapped ions, superconducting circuits, and quantum nanomechanical resonators.

This package installs the library for Python 3.

python3-sasdata
Data file handling for small-angle scattering (Python 3)
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The sasdata Python module provides utilities for importing and operating on reduced small angle scattering data. The module may be used in standalone code to build custom fitters, in conjunction with the sasmodels modules to analyse data from custom scripts, or as part of the sasview analysis package.

This package contains the Python 3 module.

python3-sasmodels
Teoretiske modeller for Small Angle Scattering - Python 3
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Sasmodels er et Pythomodul til at beregne teoretiske Small Angle Scattering-mønstre. Modellerne tilbudt er nyttige direkte i bumps fitting-pakken og i sasview-analysepakken.

Denne pakke indeholder Python 3-versionen for modulet.

r-cran-rnetcdf
GNU R - pakke der tilbyder en R-grænseflade til NetCDF-datasæt
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Denne pakke tilbyder en R-grænseflade til Unidatas NetCDF-biblioteksfunktioner. NetCDF (Network Common Data Form) er et sæt af grænseflader for tabelorienteret dataadgang. Udover grænsefladen til NetCDF-biblioteksfuntkioner tilbydes R-grænseflader til at tilgå Unidatas UDUNITS-kalenderkonversioner.

root-system
Metapakke til at installere alle ROOT-pakker
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ROOT-systemet tilbyder et sæt af OO-rammeværktøjer med al den funktionalitet, som er krævet for at håndtere og analysere store mængder af data effektivt.

Med dataene defineret som et sæt af objekter, kan specialiserede lagermetoder give direkte adgang til de separate attributter for de valgte objekter, uden at skulle røre den store mængde af data. Inkluderet er historgrammetoder i 1, 2 og 3 dimensioner, kurvetilpasning, funktionsevaluering, minimering, grafik- og visualiseringsklasser, der giver mulighed for nemt at oprette et analyseprogram, som kan forespørge og behandle dataene interaktivt eller i jobtilstand.

Kommandosproget, skriptsproget (eller makro) og programmeringssproget er alle C++, takket være den indbyggede CINT C++-fortolker. Denne fortolker fjerner den tidsforbrugende kompilering/lænke-cyklus, hvilket giver mulighed for hurtigere udarbejdelse af prototyper for makroer og tilbyder et godt miljø til at lære C++. Hvis yderligere ydelse er krævet, kan de interaktive makroer kompileres med en C++-kompiler.

Systemet er blevet designet på en sådan måde, at du kan forespørge dens databaser parallelt på MPP-maskiner eller på klynger af arbejdsstationer eller kraftige pc'er. ROOT er et åbent system, som dynamisk kan udvides ved at lænke eksterne biblioteker. Dette gør ROOT til en ekstraordinær platform hvorpå der kan bygges dataindhentelse, simulering og dataanalyse.

Denne pakke er en metapakke til at sikre installationen af alle mulige ROOT-pakker på et system.

scalapack-doc
Scalable Linear Algebra Package - dokumentation
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ScaLAPACK er en parallel version af LAPACK. Den afhænger af PVM eller MPI.

Denne pakke tilbyder manualsiderne for rutinerne i ScaLAPACK-biblioteket (se pakkerne scalapack1-pvm, scalapack1-mpich eller scalapack1-lam) og en hurtig reference for PBLAS og ScaLAPACK. PBLAS er biblioteket for Parallel Basic Linear Algebra Subprograms inkluderet i ScaLAPACK.

Også inkluderet: ScaLAPACK-brugervejledningen (SLUG) og OSS'en for ScaLAPACK.

science-mathematics-dev
Debian Science Mathematics-udviklingspakker
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Denne metapakke vil installere Debian Science-pakker, som kan være nyttige for udvikling af matematikprogrammer.

Du vil måske også være interesseret i metapakken science-mathematics.

ufo-filters
Sæt af udvidelsesmoduler for ufo-core - kørselstid
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UFO-databehandlingsrammen er et C-bibliotek egnet til at bygge almene strøms databehandling på heterogene arkitekturer såsom cpu'er, gpu'er eller klynger. Bruges i stor udstrækning af Karlsruhe Institute of Technology for Ultra-fast X-ray Imaging (radiografi, tomografi og laminografi).

Denne pakke indeholder udvidelsesmodulerne average, backproject, bin, blur, buffer, calculate, camera, clip, contrast, crop, denoise, duplicate, fftmult, fft, filter, flatten, flip, forwardproject, gemm, ifft, interpolate, loop, measure, merge, metaballs, monitor, null, opencl, ordfilt, pad, read, reduce, refeed, replicate, rescale, ringwriter, sleep, slice, stack, stdin, stdout, subtract, transpose, write og zeropad.

vecgeom-dev
Geometribibliotek for simulering af partikelregistrering - udviklingsfiler
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VecGeom er et vektoriseret geometrimodelbibliotek med funktioner til at registrere træffere som krævet ved simuleringsregistrering af partikler på LHC og derudover.

Denne pakke indeholder udviklingsfilerne for VecGeom.

Official Debian packages with lower relevance

libfeel++-dev
Et bibliotek for metoden »finite element«
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Svn

Tilbyder teksthovedfilerne og statiske biblioteker.

Feel++ er et omfattende »finite element-bibliotek« til løsning af partielle differentialligninger.

Understøtter 1D, 2D og 3D.

Understøtter de følgende basiselementer: Simplex (segment, trekant, tetraeder) og produkter af simplex såsom heksaeder.

Understøtter forskellige punktsæt på disse grundlæggende elementer: ækvidistante punkter, kvadraturpunkter, interpolationspunkter (Gauss- Lobatto, Fekete, WarpBlend?).

Understøtter kontinuerte og diskontinuerte Galerkinmetoder.

Understøtter forskellige polynomiumssæt:

  • Lagrange (kontinuert, diskontinuert, alle dimensioner, alle interpolationspunktmængder)

  • Dubiner (diskontinuert), randtilpasset (kontinuert)

  • Legendre (diskontinuert), randtilpasset (kontinuert)

Indeholder matematiske begreber for abstraktioner af højere orden (funktionsrum og associerede elementer, former og operatorer).

Tilbyder et sprog indlejret i C++ til variationelle formuleringer, projektion og numerisk integration.

libfftw3-doc
Dokumentation for fftw version 3
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FFTW-biblioteket beregner Fast Fourier Transforms (FT) i en eller flere dimensioner. Det er ekstremt hurtigt. Denne pakke indeholder dokumentationen for biblioteket fftw3.

Please cite: Matteo Frigo and Steven G. Johnson: The Design and Implementation of FFTW3. (eprint) 93(2):216–231 (2005)
Registry entries: SciCrunch 
oce-draw
OpenCASCADE Community Edition CAE-platform - delt bibliotek
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OpenCASCADE er en programpakke for 3D-overflade og fast modellering, visualisering, dataudveksling og hurtig programudvikling. Det er en glimrende platform for udvikling af numerisk simulationssoftware inklusive CAD/CAM/CAE, AEC og GIS samt PDM-programmer.

Denne pakke er baseret på OCE, OpenCASCADE Community Edition, som vedligeholdes af et udviklerfællesskab og ikke af OpenCASCADE SAS.

Denne pakke indeholder DRAW-testens håndtering.

python3-h5py
Almene Pythongrænseflader til hdf5
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HDF5 for Python (h5py) er en almen Pythongrænseflade til Hierarchical Data Format-biblioteket, version 5. HDF5 er et alsidigt, modent videnskabeligt programbibliotek designet for hurtig, fleksibel lagring af enorme mængder af data.

Fra en Pythonprogrammørs perspektiv så tilbyder HDF5 en robust måde at lagre data, organiseret efter navn i en trælignende metode. Du kan oprette datasæt (tabeller på disk) på hundredvis af gigabyte i størrelse og udføre vilkårlig-adgang I/O på ønskede sektioner. Datasæt er organiseret i et filsystemlignende hierarki, der bruger containere kaldt »grupper« og tilgået via den traditionelle POSIX /sti/til/ressource-syntaks.

H5py tilbyder en simpel, robust læs/skriv grænseflade til HDF5-data fra Python. Eksisterende Python- og Numpy-koncepter bruges for grænsefladen; for eksempel er datasæt repræsenteret af en proxyklasse, som understøtter opdeling og har dtype- og shape-attributter. HDF5-grupper præsenteres via en ordbogsmetafor, indekseret efter navn.

Dette er en simpel afhængighedspakke, der afhænger af den serielle bygning eller MPI-bygningen af h5py samt tilbyder filer med testdata.

python3-netcdf4
Python 3-grænseflade til netCDF4-biblioteket - netværks Common Data Form
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NetCDF version 4 har mange funktioner, som ikke blev fundet i tidligere versioner af biblioteket og som er implementeret oven på HDF5. Dette modul kan læse og skrive filer i både det nye netCDF 4 og det ældre netCDF3-format, og det kan oprette filer, som kan læses af HDF5-klienter. API'en er modelleret efter Scientific.IO.NetCDF, og bør være kendt af brugere af det modul.

De fleste nye funktioner for netCDF 4 er implementeret, såsom flere ubegrænsede dimensioner, grupper og zlib-datakomprimering. Alle de nye numeriske datatyper (såsom 64-bit og ej underskrevne heltalstyper) er implementeret. Sammensatte og variabellængdedatatyper (vlen) er understøttet, men enum- og uigennemsigtige datatyper er ikke. Blandinger af sammensætninger og vlen-datatyper (sammensatte typer indeholdende VLAN, og VLAN indeholdende sammensatte typer) understøttes ikke.

Denne pakke indeholder netCDF 4-mdoulet for Python 3.

python3-threadpoolctl
Pythonhjælpere for gængse trådbiblioteker (BLAS, OpenMP)
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Thread-pool Controls tilbyder Pythonhjælpere til at begrænse antallet af tråde brugt i trådpuljer for gængse standardbiblioteker anvendt i videnskabelig beregning og datavidenskab (f.eks. BLAS og OpenMP).

Finkontrol af den underliggende trådpuljestørrelse kan være nyttig i arbejdsforløb, der involverer indlejret parallelisme for at afbøde problemstillinger med overtegning.

Debian packages in contrib or non-free

gsl-doc-info
GNU Scientific Library (GSL) Reference Manual in info
Maintainer: Dirk Eddelbuettel
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This package provides info files with the reference manual for the GNU Scientific Library (GSL), a collection of routines for numerical analysis.

The reference manual is also available in postscript and html formats in the packages gsl-ref-psdoc and gsl-ref-html, respectively.

gsl-doc-pdf
GNU Scientific Library (GSL) Reference Manual in pdf
Maintainer: Dirk Eddelbuettel
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This package provides a pdf file with the reference manual for the GNU Scientific Library (GSL), a collection of routines for numerical analysis.

The reference manual is also available in postscript and html formats in the packages gsl-ref-psdoc and gsl-ref-html, respectively.

gsl-ref-html
GNU Scientific Library (GSL) Reference Manual in html
Maintainer: Dirk Eddelbuettel
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This package provides html files with the reference manual for the GNU Scientific Library (GSL), a collection of routines for numerical analysis.

gsl-ref-psdoc
GNU Scientific Library (GSL) Reference Manual in postscript
Maintainer: Dirk Eddelbuettel
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This package provides a ps file with the reference manual for the GNU Scientific Library (GSL), a collection of routines for numerical analysis.

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

libcblas-dev
Basic Linear Algebra Subroutines 3, static library
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Version: 3.2.1+dfsg-1

This package is a binary incompatible upgrade to the blas-dev package. Several minor changes to the C interface have been incorporated.

BLAS (Basic Linear Algebra Subroutines) is a set of efficient routines for most of the basic vector and matrix operations. They are widely used as the basis for other high quality linear algebra software, for example lapack and linpack. This implementation is the Fortran 77 reference implementation found at netlib.

This implementation of the library belongs to the CLAPACK distribution.

This package contains a static version of the library.

No known packages available

libpspio-dev
Library to read and write pseudopotentials
Responsible: Yann Pouillon
License: LGPL
Debian package not available

Pseudopotentials consist in atomic data used for atomic-scale electronic structure calculations. Libpspio is a library to read and write pseudopotentials in various formats, allowing as well for conversion in some cases.

wannier90-1-dev
Maximally Localized Wannier Functions - Development files
Responsible: Arash Mostofi
License: GPL
Debian package not available
Language: Fortran 90

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 package contains the development files needed to interface other software with Wannier90.

*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 236780