Summary
Nanoscale physics
Debian Science Nanoscale Physics packages
This metapackage will install Debian Science packages related to
Nanoscale Physics, which corresponds to the study of physical systems
typically ranging from 1 to 100 nm in size. The properties of such
systems usually depend on the number of atoms they are made of, while
this number is still relatively large for an accurate description.
The nanoscale is the meeting point of classical and quantum physics.
Previous research efforts were considering either smaller systems, for
which everybody could develop their own methods and software
independently, or much bigger systems, for which it was clearly
impossible to provide a fine-grained description. Addressing the issues
raised by the nanoscale requires however cooperative and coordinated
efforts in a multidisciplinary context. This metapackage is part of
such an endeavor.
You might also be interested in the debtag field::physics and, depending on
your focus, in the physics and education-physics metapackages.
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
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Debian Science Nanoscale physics packages
Official Debian packages with high relevance
Abinit
Pakiet do obliczania struktury elektronowej
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Versions of package abinit |
Release | Version | Architectures |
squeeze | 5.3.4.dfsg-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
jessie | 7.8.2-2 | amd64,armel,armhf,i386 |
sid | 8.10.3-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 8.0.8-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
wheezy | 5.3.4.dfsg-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
buster | 8.8.4-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 8.10.3-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 9.2.2 |
Debtags of package abinit: |
field | chemistry, physics |
role | program |
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License: DFSG free
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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)
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Ase
Atomic Simulation Environment
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Versions of package ase |
Release | Version | Architectures |
buster | 3.17.0-2 | all |
sid | 3.20.1-2 | all |
bullseye | 3.20.1-2 | all |
upstream | 3.21.0 |
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License: DFSG free
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ASE is an Atomic Simulation Environment written in the Python programming
language with the aim of setting up, stearing, and analyzing atomic
simulations. ASE is part of CAMPOS, the CAMP Open Source project.
ASE contains Python interfaces to several different electronic structure
codes including Abinit, Asap, Dacapo, Elk, GPAW and SIESTA.
This package provides the executable scripts.
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Avogadro
System do molekularnego modelowania i wizualizacji
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Versions of package avogadro |
Release | Version | Architectures |
buster | 1.2.0-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 1.2.0-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.0.3-10.1 | amd64,armel,armhf,i386 |
wheezy | 1.0.3-5 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 1.0.1-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
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License: DFSG free
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Avogadro jest systemem do molekularnego modelowania oraz wizualizacji
cząsteczek i biocząsteczek. Może wizualizować właściwości cząsteczek, takie
jak orbitale lub potencjały elektrostatyczne, a ponadto udostępnia
intuicyjne narzędzie do budowania cząsteczek.
Podstawowe możliwości:
- molekularne modelowanie z automatyczną optymalizacją opartą na
geometrii pól siłowych;
- mechanika molekularna obejmująca wyszukiwanie według ograniczeń i
konformacji;
- wizualizacja orbitali molekularnych oraz ogólnych izopowierzchni;
- wizualizacja drgań i kreślenie widm oscylacyjnych;
- obsługa krystalograficznych komórek elementarnych;
- generowanie wejścia dla pakietów chemii kwantowej Gaussian, GAMESS
i MOLPRO;
- elastyczna architektura wtyczek i skryptów Pythona.
Avogadro odczytuje formaty plików takie jak: PDB, XYZ, CML, CIF, Molden
oraz dane wyjściowe: Gaussian, GAMESS i MOLPRO.
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Binoculars
Surface X-ray diffraction 2D detector data reduction
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Versions of package binoculars |
Release | Version | Architectures |
buster | 0.0.4-1 | all |
sid | 0.0.4-1 | all |
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License: DFSG free
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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.
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Cadabra
field-theory motivated computer algebra system
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Versions of package cadabra |
Release | Version | Architectures |
wheezy | 1.29-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
buster | 1.46-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 1.25-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 1.46-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.39-0.2 | amd64,armel,armhf,i386 |
bullseye | 1.46-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.46-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package cadabra: |
field | mathematics |
role | program |
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License: DFSG free
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Cadabra is a computer algebra system designed specifically for the
solution of problems encountered in field theory. It has extensive
functionality for tensor polynomial simplification including
multi-term symmetries, fermions and anti-commuting variables,
Clifford algebras and Fierz transformations, implicit coordinate
dependence, multiple index types and many more. The input format is
a subset of TeX.
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Cbflib-bin
utilities to manipulate CBF files
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Versions of package cbflib-bin |
Release | Version | Architectures |
buster | 0.9.5.18+dfsg1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.9.6+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.9.6+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.9.2.2-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.9.2.2-1 | amd64,armel,armhf,i386 |
wheezy | 0.7.9.1-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 0.7.9.1-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
Debtags of package cbflib-bin: |
role | program |
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License: DFSG free
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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.
This package contains various utility programs.
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Cod-tools
tools for manipulating CIF format files
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Versions of package cod-tools |
Release | Version | Architectures |
bullseye | 3.1.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.1.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.3+dfsg-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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cod-tools is a set of Perl modules and command line tools for
manipulating Crystallographic Information Format (CIF) v1.1 and v2.0
files.
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Cp2k
Ab Initio Molecular Dynamics
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Versions of package cp2k |
Release | Version | Architectures |
buster | 6.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 8.1-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
bullseye | 7.1-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
wheezy | 2.2.426-8 | amd64,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
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License: DFSG free
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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).
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Drawxtl
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Versions of package drawxtl |
Release | Version | Architectures |
wheezy | 5.5-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
sid | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
squeeze | 5.4+dfsg-5 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
Debtags of package drawxtl: |
interface | x11 |
role | program |
uitoolkit | glut |
x11 | application |
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License: DFSG free
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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.
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Etsf-io
Binary tools to check, merge and read ETSF files
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Versions of package etsf-io |
Release | Version | Architectures |
jessie | 1.0.3-4 | amd64,armel,armhf,i386 |
buster | 1.0.4-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 1.0.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 1.0.3-4 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 1.0.3-2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
sid | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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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.
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Extrema
Potężne narzędzie do wizualizacji i analizy danych
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Versions of package extrema |
Release | Version | Architectures |
squeeze | 4.4.4.dfsg-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 4.4.5.dfsg-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package extrema: |
field | astronomy, physics |
interface | x11 |
role | program |
uitoolkit | gtk, wxwidgets |
use | analysing, viewing |
works-with | image:raster |
x11 | application |
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License: DFSG free
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Exrtema to dojrzała i wydajna aplikacja do analizy danych, oryginalnie
rozwijana przez Laboratorium Fizyki Cząstek TRIUMF. Zaprojektowana do
zastosowań w praktyce badawczej, łączy siłę z łatwością w użytkowaniu.
Extrema posiada bogaty interfejs graficzny, jak również intuicyjny język
poleceń. Zawiera dobrze udokumentowane narzędzia graficzne, zarówno 2D
jak i 3D, do redukcji i analizy danych oraz ich wprowadzania i otrzymywania.
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Feynmf
set of LaTeX macros for creating Feynman diagrams
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Versions of package feynmf |
Release | Version | Architectures |
stretch | 1.08-10 | all |
buster | 1.08-11 | all |
sid | 1.08-12 | all |
squeeze | 1.08-6 | all |
wheezy | 1.08-8 | all |
bullseye | 1.08-12 | all |
jessie | 1.08-9 | all |
Debtags of package feynmf: |
field | physics |
made-of | tex |
works-with | text |
works-with-format | tex |
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License: DFSG free
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FeynMF is a LaTeX package for easy drawing of professional-quality Feynman
diagrams, illustrations that depict the fundamental interactions of subatomic
particles. The diagrams may be created using either the Metafont
or MetaPost programs. FeynMF lays out most diagrams satisfactorily from the
structure of the graph without any need for manual intervention.
Nevertheless all the power of Metafont or MetaPost is available for more
obscure cases.
Note that you will need the texlive-metapost package in order to use the
MetaPost-based version of FeynMF.
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Fityk
Dopasowywanie nieliniowych krzywych i analiza danych ogólnego użytku
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Versions of package fityk |
Release | Version | Architectures |
sid | 1.3.1-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.2.1-0.1 | amd64,armel,armhf,i386 |
stretch | 1.3.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.3.1-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
wheezy | 0.9.8-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 0.9.3-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
buster | 1.3.1-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package fityk: |
field | chemistry, physics |
interface | x11 |
role | program |
science | calculation, modelling, plotting |
scope | utility |
uitoolkit | ncurses, wxwidgets |
x11 | application |
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License: DFSG free
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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.
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Garlic
visualization program for biomolecules
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Versions of package garlic |
Release | Version | Architectures |
buster | 1.6-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 1.6-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 1.6-1.1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 1.6-1.1 | amd64,armel,armhf,i386 |
stretch | 1.6-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package garlic: |
field | biology, chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
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License: DFSG free
|
Garlic is written for the investigation of membrane proteins. It may be
used to visualize other proteins, as well as some geometric objects.
This version of garlic recognizes PDB format version 2.1. Garlic may
also be used to analyze protein sequences.
It only depends on the X libraries, no other libraries are needed.
Features include:
- The slab position and thickness are visible in a small window.
- Atomic bonds as well as atoms are treated as independent drawable
objects.
- The atomic and bond colors depend on position. Five mapping modes
are available (as for slab).
- Capable to display stereo image.
- Capable to display other geometric objects, like membrane.
- Atomic information is available for atom covered by the mouse
pointer. No click required, just move the mouse pointer over the
structure!
- Capable to load more than one structure.
- Capable to draw Ramachandran plot, helical wheel, Venn diagram,
averaged hydrophobicity and hydrophobic moment plot.
- The command prompt is available at the bottom of the main window.
It is able to display one error message and one command string.
Please cite:
Damir Zucic and Davor Juretic:
Precise Annotation of Transmembrane Segments with Garlic - a Free Molecular Visualization Program
(eprint)
Croatica Chemica Acta
77(1-2):397-401
(2004)
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Gdis
molecular and crystal model viewer
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Versions of package gdis |
Release | Version | Architectures |
bullseye | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 0.90-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 0.90-4 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 0.90-5 | amd64,armel,armhf,i386 |
stretch | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package gdis: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
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License: DFSG free
|
A GTK+ based program for the display and manipulation of
isolated molecules, periodic systems and crystalline habits.
It is in development, but is nonetheless fairly functional.
It has the following features:
- Support for several file types (CIF, BIOSYM, XYZ,
XTL, MARVIN, and GULP)
- A simple molecular creation and manipulation tool
- A dialogue for creating starting configurations for
molecular dynamics simulations
- Assorted tools for visualization (geometry information,
region highlighting, etc.)
- Animation of BIOSYM files (also rendered animations,
see below)
GDIS also allows you to perform the following functions
through other packages:
- Model rendering (courtesy of POVRay)
- Energy minimization (courtesy of GULP)
- Morphology calculation (courtesy of cdd)
- Space group processing (courtesy of SgInfo)
- View the Periodic Table (courtesy of GPeriodic)
- Load additional filetypes, such as PDB (courtesy of Babel)
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Ggobi
System wizualizacji danych wielowymiarowych
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Versions of package ggobi |
Release | Version | Architectures |
wheezy | 2.1.10-4 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 2.1.9~20091212-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
sid | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.1.11-1 | amd64,armel,armhf,i386 |
Debtags of package ggobi: |
field | statistics |
role | program |
uitoolkit | gtk |
use | viewing |
works-with-format | xml |
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License: DFSG free
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GGobi to otwartoźródłowy program, służący do eksploracji i
wizualizacji danych wielowymiarowych. GGobi zapewnia niezwykle
dynamiczną i interaktywną grafikę taką jak wektoryzacja, a także
znaną grafikę, taką jak wykresy punktowe, wykresy słupkowe i wykresy
współrzędnych równoległych. Wykresy są interaktywne i powiązane z
podświetlaniem i identyfikacją punktów.
Więcej informacji można znaleźć na stronie http://www.ggobi.org.
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Ghemical
Środowisko modelowania molekularnego do GNOME
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Versions of package ghemical |
Release | Version | Architectures |
squeeze | 2.99.2-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
buster | 3.0.0-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.0.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 3.0.0-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package ghemical: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
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License: DFSG free
|
Ghemical jest pakietem oprogramowania stosowanym w chemii obliczeniowej,
napisanym w języku C++. Posiada graficzny interfejs użytkownika i obsługuje
zarówno modele mechaniki kwantowej (na wpół doświadczalne) jak i modele
mechaniki molekularnej. Zapewnia optymalizację geometrii, dynamikę
molekularną oraz zawiera duży zestaw narzędzi wizualnych wspieranych przez
OpenGL.
Ghemical opiera się na kodzie zewnętrznym, umożliwiającym dokonywanie
obliczeń w mechanice kwantowej. Zawiera, pochodzące z pakietu MOPAC7,
semiempiryczne metody MNDO, MINDO/3, AM1 i PM3. Pakiet MPQC dostarcza,
opartych na teorii Hartree-Focka, metod ab initio, obsługiwanych obecnie w
podstawowym zakresie od STO-3G do 6-31G**.
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Gnuplot
Command-line driven interactive plotting program.
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Versions of package gnuplot |
Release | Version | Architectures |
bullseye | 5.4.1+dfsg1-1 | all |
jessie-security | 4.6.6-2+deb8u1 | all |
jessie | 4.6.6-2 | all |
wheezy | 4.6.0-8 | all |
squeeze | 4.4.0-1.1 | all |
stretch | 5.0.5+dfsg1-6+deb9u1 | all |
sid | 5.4.1+dfsg1-1 | all |
buster | 5.2.6+dfsg1-1+deb10u1 | all |
Debtags of package gnuplot: |
field | mathematics |
interface | commandline |
role | dummy, metapackage |
use | converting |
works-with | image, image:vector |
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License: DFSG free
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Gnuplot is a portable command-line driven interactive data and function
plotting utility that supports lots of output formats, including drivers
for many printers, (La)TeX, (x)fig, Postscript, and so on. The X11-output
is packaged in gnuplot-x11.
Data files and self-defined functions can be manipulated by the internal
C-like language. Can perform smoothing, spline-fitting, or nonlinear fits,
and can work with complex numbers.
This metapackage is to install a full-featured gnuplot (-qt, -x11 or -nox).
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Gpaw
DFT and beyond within the projector-augmented wave method
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Versions of package gpaw |
Release | Version | Architectures |
sid | 20.10.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.1.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.5.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 20.10.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 21.1.0 |
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License: DFSG free
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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.
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Gperiodic
tablica okresowa pierwiastków
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Versions of package gperiodic |
Release | Version | Architectures |
sid | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 2.0.10-5 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 2.0.10-7 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 2.0.10-7 | amd64,armel,armhf,i386 |
stretch | 2.0.10-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package gperiodic: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
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License: DFSG free
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GPeriodic jest małym programem X napisanym w GTK+, który pozwala
na przeszukiwanie tablicy okresowej pierwiastków oraz wyświetlanie
szczegółowych informacji o każdym jej elemencie. Obecnie jest
obsługiwanych 118 pierwiastków.
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Grace
Narzędzie do wykreślania i sporządzania wykresów XY
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Versions of package grace |
Release | Version | Architectures |
bullseye | 5.1.25-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
wheezy | 5.1.22-13 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
sid | 5.1.25-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 5.1.22-8 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 5.1.25-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.1.24-3 | amd64,armel,armhf,i386 |
buster | 5.1.25-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package grace: |
field | mathematics |
interface | x11 |
role | program |
scope | application |
uitoolkit | motif |
use | editing, learning, printing |
works-with | image, image:vector, text |
works-with-format | postscript |
x11 | application |
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License: DFSG free
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Grace jest narzędziem typu wskaż-i-kliknij, umożliwiającym użytkownikowi
rysowanie wykresów X-Y. Program był wcześniej znany jako Xmgr.
Niektóre z jego funkcji: skalowanie zdefiniowane przez użytkownika,
zaznaczanie odstępów na osi, etykiety, symbole, style linii, kolory,
regresja wielomianowa, krzywe sklejane, obliczanie średnich kroczących,
transformatory DFT/FFT, korelacja wzajemna/autokorelacja, tryb wsadowy
pozwalający na bezobsługowe kreślenie oraz obsługa drukowania do formatu
PostScript, FrameMaker i kilku formatów graficznych.
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Graphviz
rich set of graph drawing tools
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Versions of package graphviz |
Release | Version | Architectures |
wheezy | 2.26.3-14+deb7u2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
wheezy-security | 2.26.3-14+deb7u2 | amd64,armel,armhf,i386 |
squeeze-security | 2.26.3-5+squeeze2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
jessie | 2.38.0-7 | amd64,armel,armhf,i386 |
squeeze | 2.26.3-5+squeeze2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 2.38.0-17 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.42.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.40.1-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 2.42.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 2.44.0 |
Debtags of package graphviz: |
field | mathematics |
interface | commandline, x11 |
role | program |
science | visualisation |
scope | utility |
uitoolkit | athena, tk |
use | viewing |
works-with | graphs, image, image:raster, image:vector |
x11 | application |
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License: DFSG free
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Graph drawing addresses the problem of visualizing structural information
by constructing geometric representations of abstract graphs and networks.
Automatic generation of graph drawings has important applications in key
technologies such as database design, software engineering, VLSI and
network design and visual interfaces in other domains. Situations where
these tools might be particularly useful include:
- you would like to restructure a program and first need to understand
the relationships between its types, procedures, and source files
- you need to find the bottlenecks in an Internet backbone - not only
individual links, but their relationships
- you're debugging a protocol or microarchitecture represented as a
finite state machine and need to figure out how a certain
error state arises
- you would like to browse a database schema, knowledge base, or
distributed program represented graphically
- you would like to see an overview of a collection of linked documents
- you would like to discover patterns and communities of interest in a
database of telephone calls or e-mail messages
This package contains the command-line tools.
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Gsl-bin
GNU Scientific Library (GSL) -- binary package
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Versions of package gsl-bin |
Release | Version | Architectures |
buster | 2.5+dfsg-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
stretch | 2.3+dfsg-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 1.15+dfsg.2-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
sid | 2.6+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 1.14+dfsg-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
bullseye | 2.6+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gsl-bin: |
devel | lang:c |
field | mathematics |
interface | commandline |
role | program |
scope | utility |
suite | gnu |
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License: DFSG free
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The GNU Scientific Library (GSL) is a collection of routines for
numerical analysis. The routines are written from scratch by the GSL
team in C, and present a modern API for C programmers, while allowing
wrappers to be written for very high level languages.
This package provides several example binaries.
URL: http://www.gnu.org/software/gsl/
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Gwyddion
Narzędzie do wizualizacji i analizy danych mikroskopii z sondą skanującą (SPM)
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Versions of package gwyddion |
Release | Version | Architectures |
buster | 2.52-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.38-2 | amd64,armel,armhf,i386 |
bullseye | 2.56-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 2.20-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 2.47-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 2.28-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
sid | 2.57-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gwyddion: |
field | physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | analysing, viewing |
works-with | image, image:raster |
x11 | application |
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License: DFSG free
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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.
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Libblas3
Implementacje Basic Linear Algebra Reference, biblioteka współdzielona
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Versions of package libblas3 |
Release | Version | Architectures |
stretch | 3.7.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.8.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 1.2.20110419-5 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 1.2.20110419-10 | amd64,armel,armhf,i386 |
Debtags of package libblas3: |
role | shared-lib |
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License: DFSG free
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BLAS (Basic Linear Algebra Subroutines) to zestaw wydajnych funkcji do
większości podstawowych operacji na wektorach i macierzach. Są one szeroko
stosowane jako podstawa do innych wysokiej jakości, liniowych programów
algebraicznych, np. LAPACK i Linpack. Ta implementacja jest implementacją
referencyjną do Fortran 77, którą można znaleźć na netlib.
Pakiet zawiera bibliotekę współdzieloną.
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Libgsl0ldbl
GNU Scientific Library (GSL) -- library package
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Versions of package libgsl0ldbl |
Release | Version | Architectures |
wheezy | 1.15+dfsg.2-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
squeeze | 1.14+dfsg-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
Debtags of package libgsl0ldbl: |
field | mathematics |
role | shared-lib |
suite | gnu |
works-with | software:running |
|
License: DFSG free
|
The GNU Scientific Library (GSL) is a collection of routines for
numerical analysis. The routines are written from scratch by the GSL
team in C, and present a modern API for C programmers, while allowing
wrappers to be written for very high level languages.
GSL includes data types and routines for complex numbers, vectors,
matrices, basic linear algebra subroutines (BLAS), eigensystems,
simulated annealing, minimization, root finding, pseudo-random
numbers, least-squares fitting, fast Fourier transforms (FFT),
differential equations, quadrature, Monte Carlo integration, special
functions, physical constants, and much more.
This package provides the shared libraries required to run programs
compiled with GNU GSL. To compile your own programs you also need to
install libgsl0-dev.
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Liblapack3
Library of linear algebra routines 3 - shared version
|
Versions of package liblapack3 |
Release | Version | Architectures |
sid | 3.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.5.0-4 | amd64,armel,armhf,i386 |
buster | 3.8.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 3.4.1+dfsg-1+deb70u1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package liblapack3: |
role | shared-lib |
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License: DFSG free
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LAPACK version 3.X is a comprehensive FORTRAN library that does
linear algebra operations including matrix inversions, least
squared solutions to linear sets of equations, eigenvector
analysis, singular value decomposition, etc. It is a very
comprehensive and reputable package that has found extensive
use in the scientific community.
This package contains a shared version of the library.
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Libssm-bin
macromolecular superposition library - binaries
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Versions of package libssm-bin |
Release | Version | Architectures |
bullseye | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.4.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
|
SSM is a macromolecular coordinate superposition library, written by
Eugene Krissinel of the EBI.
The library implements the SSM algorithm of protein structure
comparison in three dimensions, which includes an original procedure
of matching graphs built on the protein's secondary-structure
elements, followed by an iterative three-dimensional alignment of
protein backbone Calpha atoms.
This package contains the binaries of the libraries
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Mayavi2
scientific visualization package for 2-D and 3-D data
|
Versions of package mayavi2 |
Release | Version | Architectures |
sid | 4.7.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
wheezy | 4.1.0-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
bullseye | 4.7.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.5.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 4.3.1-3.1 | amd64,armel,armhf,i386 |
squeeze | 3.3.2-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 4.5.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 4.7.2 |
Debtags of package mayavi2: |
devel | examples, lang:python |
role | program |
use | viewing |
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License: DFSG free
|
MayaVi2 is a cross-platform tool for 2-D and 3-D scientific data
visualization. Its features include:
- Visualization of scalar, vector and tensor data in 2 and 3 dimensions
- Easy scriptability using Python
- Easy extendability via custom sources, modules, and data filters
- Reading several file formats: VTK (legacy and XML), PLOT3D, etc.
- Saving of visualizations
- Saving rendered visualization in a variety of image formats.
MayaVi2 has been designed with scriptability and extensibility in
mind. While the mayavi2 application is usable by itself, it may be
used as an Envisage plugin which allows it to be embedded in user
applications natively. Alternatively, it may be used as a
visualization engine for any application.
This package also provides TVTK, which wraps VTK objects to provide a
convenient, Pythonic API, while supporting Traits attributes and
NumPy/SciPy arrays. TVTK is implemented mostly in pure Python, except
for a small extension module.
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Mpich
Implementation of the MPI Message Passing Interface standard
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Versions of package mpich |
Release | Version | Architectures |
jessie | 3.1-5 | amd64,armel,armhf,i386 |
stretch | 3.2-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.3-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.4~a2+really3.3.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.4~a2+really3.3.2-2 | i386,mips64el |
sid | 3.4-4 | amd64,arm64,armel,armhf,mipsel,ppc64el,s390x |
Debtags of package mpich: |
admin | benchmarking, monitoring |
network | hiavailability, load-balancing, scanner |
scope | utility |
use | transmission |
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License: DFSG free
|
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 program binaries necessary to run MPICH programs.
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Mpqc
Massively Parallel Quantum Chemistry Program
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Versions of package mpqc |
Release | Version | Architectures |
buster | 2.3.1-19 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 2.3.1-6 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 2.3.1-14 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package mpqc: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
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License: DFSG free
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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).
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
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Nco
Operatory wiersza poleceń do analizy plików netCDF
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Versions of package nco |
Release | Version | Architectures |
jessie | 4.4.2-1 | amd64,armel,armhf,i386 |
squeeze | 4.0.2-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 4.0.9-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
stretch | 4.6.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 4.7.9-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.9.7-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 4.9.7-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package nco: |
field | meteorology |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
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NCO to pakiet programów znanych jako operatory. Operatory to samodzielne
programy wiersza poleceń, działające w powłoce POSIX. Operatory pobierają
jeden lub więcej plików netCDF jako dane wejściowe, wykonują operacje (np.
uśredniania, hiperslabowania) i tworzą plik wyjściowy w formacie netCDF.
NCO został pierwotnie zaprojektowany do analizowania i zarządzania danymi
klimatycznymi, chociaż działa na dowolnych zestawach danych w formacie
netCDF.
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Ncview
X11 visual browser for NetCDF format files
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Versions of package ncview |
Release | Version | Architectures |
sid | 2.1.8+ds-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.1.8+ds-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 2.1.7+ds-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 1.93g-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 1.93g-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
jessie | 1.93g-1 | amd64,armel,armhf,i386 |
buster | 2.1.8+ds-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package ncview: |
field | meteorology |
interface | x11 |
role | program |
uitoolkit | athena |
use | viewing |
x11 | application |
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License: DFSG free
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You would use ncview to get a quick and easy, push-button look at
your NetCDF files. You can view simple movies of the data, view along various
dimensions, take a look at the actual data values, change color maps, invert
the data and other simple visual operations.
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Netcdf-bin
Programs for reading and writing NetCDF files
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Versions of package netcdf-bin |
Release | Version | Architectures |
jessie | 4.1.3-7.2 | amd64,armel,armhf,i386 |
squeeze | 4.1.1-5 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 4.1.3-6 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
bullseye | 4.7.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 4.7.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.6.2-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 4.4.1.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package netcdf-bin: |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
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Contains the programs ncdump and ncgen which convert NetCDF
files to ASCII and back, respectively. NetCDF (network Common Data
Form) is an interface for scientific data access and a
freely-distributed software library that provides an implementation
of the interface. The netCDF library also defines a
machine-independent format for representing scientific data.
Together, the interface, library, and format support the creation,
access, and sharing of scientific data.
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Octave
GNU Octave language for numerical computations
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Versions of package octave |
Release | Version | Architectures |
buster | 4.4.1-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 6.1.1~hg.2020.12.27-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.1.1~hg.2020.12.27-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 4.0.3-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.8.2-4 | amd64,armel,armhf,i386 |
wheezy | 3.6.2-5+deb7u1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package octave: |
field | mathematics |
role | program |
suite | gnu |
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License: DFSG free
|
Octave is a (mostly MATLAB® compatible) high-level language, primarily
intended for numerical computations. It provides a convenient command-line
interface for solving linear and nonlinear problems numerically.
Octave can be dynamically extended with user-supplied C++ files.
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Openmpi-bin
high performance message passing library -- binaries
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Versions of package openmpi-bin |
Release | Version | Architectures |
buster | 3.1.3-11 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 1.4.2-4 | amd64,i386,ia64,kfreebsd-amd64,kfreebsd-i386,powerpc,sparc |
bullseye | 4.0.5-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
wheezy | 1.4.5-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,powerpc,sparc |
stretch | 2.0.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.6.5-9.1+deb8u1 | amd64,armel,armhf,i386 |
sid | 4.1.0-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package openmpi-bin: |
admin | cluster |
field | biology, chemistry, mathematics, physics |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
|
Open MPI is a project combining technologies and resources from several other
projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) in order to build the best
MPI library available. A completely new MPI-3.1 compliant implementation, Open
MPI offers advantages for system and software vendors, application developers
and computer science researchers.
Features:
- Full MPI-3.1 standards conformance
- Thread safety and concurrency
- Dynamic process spawning
- High performance on all platforms
- Reliable and fast job management
- Network and process fault tolerance
- Support network heterogeneity
- Single library supports all networks
- Run-time instrumentation
- Many job schedulers supported
- Internationalized error messages
- Component-based design, documented APIs
This package contains the Open MPI utility programs.
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Openmx
package for nano-scale material simulations
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Versions of package openmx |
Release | Version | Architectures |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.8.5+dfsg1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
wheezy | 3.5-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 3.2.4.dfsg-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 3.9.2 |
Debtags of package openmx: |
field | chemistry, physics |
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License: DFSG free
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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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Psi3
Quantum Chemical Program Suite
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Versions of package psi3 |
Release | Version | Architectures |
jessie | 3.4.0-5 | amd64,armel,armhf,i386 |
sid | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 3.4.0-2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 3.4.0-4 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package psi3: |
field | chemistry, physics |
interface | commandline |
role | program |
science | calculation |
scope | suite |
use | calculating |
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License: DFSG free
|
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
- Closed shell Moeller-Plesset pertubation theory (MP2)
- Complete active space SCF (CASSCF)
- Coupled-cluster singles doubles (CCSD)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
- Unrestricted open shell Hartree-Fock (UHF)
- Closed/open shell Moeller-Plesset pertubation theory (MP2)
- Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
- Multireference configuration-interaction (MRCI)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
- Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
- Multireference coupled-cluster singles doubles (MRCCSD)
- Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
Further features include:
- Flexible, modular and customizable input format
- Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
- Internal coordinate geometry optimizer
- Harmonic frequencies calculations
- One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
- Utilization of molecular point-group symmetry to increase efficiency
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Python3-lmfit
Least-Squares Minimization with Constraints (Python 3)
|
Versions of package python3-lmfit |
Release | Version | Architectures |
sid | 1.0.1-3 | all |
jessie | 0.8.0+dfsg.1-1 | all |
stretch | 0.9.5+dfsg-2 | all |
buster | 0.9.11+dfsg-2 | all |
bullseye | 1.0.1-3 | all |
|
License: DFSG free
|
The lmfit Python package provides a simple, flexible interface to
non-linear optimization or curve fitting problems. The package
extends the optimization capabilities of scipy.optimize by replacing
floating pointing values for the variables to be optimized with
Parameter objects. These Parameters can be fixed or varied, have
upper and/or lower bounds placed on its value, or written as an
algebraic expression of other Parameters.
The principal advantage of using Parameters instead of simple
variables is that the objective function does not have to be
rewritten to reflect every change of what is varied in the fit, or
what relationships or constraints are placed on the Parameters. This
means a scientific programmer can write a general model that
encapsulates the phenomenon to be optimized, and then allow user of
that model to change what is varied and fixed, what range of values
is acceptable for Parameters, and what constraints are placed on the
model. The ease with which the model can be changed also allows one
to easily test the significance of certain Parameters in a fitting
model.
The lmfit package allows a choice of several optimization methods
available from scipy.optimize. The default, and by far best tested
optimization method used is the Levenberg-Marquardt algorithm from
MINPACK-1 as implemented in scipy.optimize.leastsq. This method
is by far the most tested and best support method in lmfit, and much
of this document assumes this algorithm is used unless explicitly
stated. An important point for many scientific analysis is that this
is only method that automatically estimates uncertainties and
correlations between fitted variables from the covariance matrix
calculated during the fit.
A few other optimization routines are also supported, including
Nelder-Mead simplex downhill, Powell's method, COBYLA, Sequential
Least Squares methods as implemented in scipy.optimize.fmin, and
several others from scipy.optimize. In their native form, some of
these methods setting allow upper or lower bounds on parameter
variables, or adding constraints on fitted variables. By using
Parameter objects, lmfit allows bounds and constraints for all of
these methods, and makes it easy to swap between methods without
hanging the objective function or set of Parameters.
Finally, because the approach derived from MINPACK-1 usin the
covariance matrix to determine uncertainties is sometimes questioned
(and sometimes rightly so), lmfit supports methods to do a brute
force search of the confidence intervals and correlations for sets of
parameters.
This is the Python 3 version of the package.
|
|
Python3-scipy
scientific tools for Python 3
|
Versions of package python3-scipy |
Release | Version | Architectures |
wheezy | 0.10.1+dfsg2-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
sid | 1.6.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.18.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.1.0-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.5.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0.14.0-2 | amd64,armel,armhf,i386 |
|
License: DFSG free
|
SciPy supplements the popular NumPy module (python-numpy package), gathering a
variety of high level science and engineering modules together as a single
package.
SciPy is a set of Open Source scientific and numeric tools for Python. It
currently supports special functions, integration, ordinary differential
equation (ODE) solvers, gradient optimization, genetic algorithms, parallel
programming tools, an expression-to-C++ compiler for fast execution, and
others.
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|
Python3-sympy
Computer Algebra System (CAS) in Python (Python 3)
|
Versions of package python3-sympy |
Release | Version | Architectures |
bullseye | 1.6.2-3 | all |
sid | 1.7.1-1 | all |
stretch | 1.0-3 | all |
buster | 1.3-2 | all |
|
License: DFSG free
|
SymPy is a Python library for symbolic mathematics (manipulation). It aims to
become a full-featured computer algebra system (CAS) while keeping the code as
simple as possible in order to be comprehensible and easily extensible. SymPy
is written entirely in Python and does not require any external libraries,
except optionally for plotting support.
This package contains the Python 3 version of sympy.
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|
Pyxplot
data plotting program producing publication-quality output
|
Versions of package pyxplot |
Release | Version | Architectures |
stretch | 0.9.2-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.9.2-5 | amd64,armel,armhf,i386 |
sid | 0.9.2-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 0.8.3-1 | amd64,armel,i386,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
bullseye | 0.9.2-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.9.2-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 0.8.4-5 | amd64,armel,armhf,i386,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package pyxplot: |
interface | commandline, text-mode |
role | program |
science | plotting, visualisation |
use | converting, viewing |
works-with | text |
works-with-format | pdf, plaintext, postscript |
|
License: DFSG free
|
Pyxplot is a multi-purpose graph plotting tool, scientific scripting language,
vector graphics suite, and data processing package. Its interface is designed
to make common tasks -- e.g., plotting labelled graphs of data -- accessible
via short, simple, intuitive commands.
Pyxplot produces publication-quality figures. To this end, text is rendered
with all of the beauty and flexibility of the LaTeX typesetting environment.
Extensive documentation and examples can be found in the pyxplot-doc package.
A gallery of sample plots is available from the project's web site.
|
|
Quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
|
Versions of package quantum-espresso |
Release | Version | Architectures |
sid | 6.5-2 | armel |
wheezy | 5.0-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x |
buster | 6.3-4 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 6.5-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.6-1 | mipsel |
sid | 6.7-1 | amd64,arm64,armhf,i386,mips64el,ppc64el,s390x |
Debtags of package quantum-espresso: |
role | program |
|
License: DFSG free
|
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)
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Sasview
Small Angle Scattering Analysis suite
|
Versions of package sasview |
Release | Version | Architectures |
sid | 5.0.3-2 | all |
bullseye | 5.0.3-2 | all |
buster | 4.2.1-1 | all |
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License: DFSG free
|
SasView is a Small Angle Scattering Analysis Software Package,
originally developed as part of the NSF DANSE project under the name
SansView, now managed by an international collaboration of facilities.
SasView is software for the analysis of Small-Angle Scattering (SAS)
data.
It fits analytic functions describing different types of material
microstructure to experimental data in order to determine the shape,
size and degree of ordering.
SasView also includes tools for calculating scattering length
densities, slit sizes, resolution, fringe thicknesses/d-spacings, the
(Porod) invariant ('total scattering'), and distance distribution
functions.
This package installs the sasview executable script.
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Science-numericalcomputation
Pakiety naukowe Debiana do wykonywania obliczeń numerycznych
|
Versions of package science-numericalcomputation |
Release | Version | Architectures |
sid | 1.13 | all |
stretch | 1.7 | all |
bullseye | 1.13 | all |
squeeze | 0.12 | all |
buster | 1.10 | all |
wheezy | 1.0 | all |
jessie | 1.4 | all |
Debtags of package science-numericalcomputation: |
devel | lang:lisp |
role | metapackage, shared-lib |
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License: DFSG free
|
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.
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Scilab
Pakiet oprogramowania naukowego do obliczeń numerycznych
|
Versions of package scilab |
Release | Version | Architectures |
bullseye | 6.1.0+dfsg1-7 | all |
wheezy | 5.3.3-10 | all |
stretch | 5.5.2-4 | all |
jessie | 5.5.1-7 | all |
sid | 6.1.0+dfsg1-7 | all |
squeeze | 5.2.2-9 | all |
buster | 6.0.1-10+deb10u1 | all |
Debtags of package scilab: |
field | electronics, mathematics, physics, statistics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | tk |
use | analysing, learning |
works-with | image |
x11 | application |
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License: DFSG free
|
Scilab to oparty na macierzach pakiet oprogramowania naukowego.
Scilab zawiera setki wbudowanych funkcji matematycznych, bogate struktury danych (w tym: wielomiany, wymierne, systemy liniowe, listy itp.) oraz
szereg specjalistycznych zestawów narzędzi do sterowania, przetwarzania sygnałów, itd.
Ten pakiet zawiera również Xcos, edytor graficzny do projektowania
hybrydowych modeli układów dynamicznych. Modele można projektować,
ładować, zapisywać, kompilować i symulować. Xcos stanowi stabilne
i wydajne rozwiązanie dla potrzeb przemysłu i środowiska akademickiego.
Xcos zapewnia funkcje do modelowania układów mechanicznych (motoryzacja,
aeronautyka ...), obwodów hydraulicznych (modelowanie zapór, rur ...),
układów sterowania itp.
Aby korzystać z minimalnej wersji scilab należy zainstalować pakiet
"scilab-cli".
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Udav
Biblioteka do wykresów naukowych (interfejs okna)
|
Versions of package udav |
Release | Version | Architectures |
sid | 2.4.4-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
squeeze | 0.5.2-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 0.7.1.2-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 2.2.2.1-3 | amd64,armel,armhf,i386 |
stretch | 2.3.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.4.2.1-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.4.4-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package udav: |
field | mathematics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | qt |
x11 | application |
|
License: DFSG free
|
Wolna, wieloplatformowa biblioteka szybkich funkcji języka C++ do kreślenia
danych nawet w 3 wymiarach. Umożliwia eksportowanie wykresów do plików
bitmap i grafiki wektorowej w formatach: EPS, SVG i IDTF. Istnieją proste
interfejsy okienkowe, oparte na GLUT, FLTK lub Qt. Mathgl może być również
stosowane w konsoli. Istnieją interfejsy do następujących języków: C,
Fortran, Pascal, Forth, Python i Octave.
Pakiet zawiera środowisko okienkowe udav, oparte na mathgl.
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V-sim
Visualize atomic structures
|
Versions of package v-sim |
Release | Version | Architectures |
sid | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 3.5.1-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 3.6.0-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package v-sim: |
field | chemistry, physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | viewing |
x11 | application |
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License: DFSG free
|
V_Sim visualizes atomic structures such as crystals, grain boundaries,
molecules and so on (either in binary format, or in plain text format).
The rendering is done in pseudo-3D with spheres (atoms) or arrows (spins).
The user can interact through many functions to choose the view, set the
bindings, draw cutting planes, compute surfaces from scalar fields,
duplicate nodes, measure geometry... Moreover V_Sim allows one to export the
view as images in PNG, JPG, PDF (bitmap), SVG (scheme) and other formats.
Some tools are also available to colorize atoms from data values or to
animate on screen many position files.
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Official Debian packages with lower relevance
Axiom
Uniwersalny system algebry komputerowej: główny program i moduły
|
Versions of package axiom |
Release | Version | Architectures |
buster | 20170501-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 20100701-1.1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,powerpc,s390,sparc |
wheezy | 20120501-1 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 20140801-6 | amd64,armel,armhf,i386 |
bullseye | 20170501-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 20170501-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 20140801-12 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package axiom: |
devel | compiler, interpreter |
field | mathematics |
interface | text-mode |
role | program |
scope | utility |
|
License: DFSG free
|
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
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Dx
OpenDX (IBM Visualization Data Explorer) - pakiet główny
|
Versions of package dx |
Release | Version | Architectures |
stretch | 4.4.4-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 4.4.4-4 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 4.4.4-3 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
jessie | 4.4.4-7 | amd64,armel,armhf,i386 |
sid | 4.4.4-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.4.4-12 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.4.4-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package dx: |
interface | x11 |
role | program |
scope | utility |
uitoolkit | motif |
use | viewing |
works-with | image |
x11 | application |
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License: DFSG free
|
Data Explorer to system narzędzi i interfejsów użytkownika do wizualizacji
danych. Ogólnie rzecz biorąc, wizualizację danych można uznać za proces
3-etapowy:
1. Opisywanie i importowanie danych.
2. Przetwarzanie danych za pomocą programu do wizualizacji.
3. Przedstawienie wynikowego obrazu.
To jest pakiet główny.
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Dx-doc
OpenDX (IBM Visualization Data Explorer) - dokumentacja
|
Versions of package dx-doc |
Release | Version | Architectures |
jessie | 4.4.4-7 | all |
buster | 4.4.4-12 | all |
stretch | 4.4.4-9 | all |
wheezy | 4.4.4-4 | all |
squeeze | 4.4.4-3 | all |
sid | 4.4.4-13 | all |
bullseye | 4.4.4-13 | all |
Debtags of package dx-doc: |
made-of | html |
role | documentation |
uitoolkit | motif |
use | viewing |
works-with | image |
|
License: DFSG free
|
Data Explorer to system narzędzi i interfejsów użytkownika do wizualizacji
danych. Ogólnie rzecz biorąc, wizualizację danych można uznać za proces
3-etapowy:
1. Opisywanie i importowanie danych.
2. Przetwarzanie danych za pomocą programu do wizualizacji.
3. Przedstawienie wynikowego obrazu.
To jest pakiet z dokumentacją. Udostępnia on pomoc online i dokumentację w
formacie HTML.
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Dxsamples
Przykładowe programy do OpenDX Data Explorer
|
Versions of package dxsamples |
Release | Version | Architectures |
stretch | 4.4.0-3 | all |
squeeze | 4.2.0-1 | all |
wheezy | 4.2.0-1 | all |
jessie | 4.4.0-1 | all |
buster | 4.4.0-4 | all |
bullseye | 4.4.0-5 | all |
sid | 4.4.0-5 | all |
Debtags of package dxsamples: |
devel | examples |
interface | commandline |
role | documentation, program |
scope | utility |
use | viewing |
works-with | image |
|
License: DFSG free
|
Pakiet zawiera przykłady skryptów i sieci dla OpenDX Data Explorer.
Przykłady te wymienione są w samouczku OpenDX, ale można ich również używać
niezależnie do przeglądania i analizowania.
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Feel++-apps
A library for the finite element method
|
Versions of package feel++-apps |
Release | Version | Architectures |
jessie | 0.99.0-final.1-1 | amd64,i386 |
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License: DFSG free
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Provides some applications codes(source and executables) such
as laplacian with cG and dG methods, stokes, heat transfer, solid
mechanics(static and dynamic).
Feel++ is a versatile finite element library to solve partial
differential equations
Support 1D, 2D, 3D
Support the following basic entities: simplices (segment, triangle,
tetrahedron) and product of simplices (quadrangle, hexahedron)
Support various point sets on these basic entities: equispaced
points, quadrature points, interpolation points (Gauss-Lobatto,
Fekete, WarpBlend?)
Support continuous and discontinuous Galerkin methods
Support various polynomial sets:
-
Lagrange(continuous,discontinuous,all dimensions,all interpolation
point sets)
-
Dubiner(discontinuous), boundary adapted(continuous)
-
Legendre(discontinuous), boundary adapted(continuous)
Provide mathematical concept for higher order abstraction (Function
spaces and associated elements, forms and operators)
Provide a language embedded in C++ for variational formulations,
projection and numerical integration
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Gpiv
Program z GUI do Particle Image Velocimetry
|
Versions of package gpiv |
Release | Version | Architectures |
squeeze | 0.6.1-2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
jessie | 0.6.1-2.3 | amd64,armel,armhf,i386 |
wheezy | 0.6.1-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package gpiv: |
uitoolkit | gtk |
|
License: DFSG free
|
Gpiv jest programem z graficznym interfejsem użytkownika (używającym
bibliotek GTK/GNOME) do Particle Image Velocimetry (PIV). Program umożliwia
szybkie przeglądanie i łatwą zmianę ustawień parametrów procesów,
uruchamianie procesów indywidualnie lub w ciągu łańcuchowym, oraz
wizualizację i wyświetlanie wyników. Gpiv wywołuje następujące procesy:
Przetwarzanie obrazu: typowe manipulacje obrazem, które mogą być potrzebne
do śledzenia PIV.
Prześledzenie zawartości obrazu w celu określenia estymatorów
przemieszczania cząsteczek w obrazach.
Sprawdzanie poprawności danych w testach na wartości skrajne, efektu
zablokowania szczytowego i gradientów prędkości na śledzonych obszarach.
Końcowe przetwarzanie danych: manipulowanie danymi, czasoprzestrzenne
skalowanie w celu uzyskania zakresu prędkości na podstawie danych PIV,
obliczanie średnich przestrzennych, zawirowań i natężenia (przepływu cieczy).
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Gpivtools
command line programs for Particle Image Velocimetry
|
Versions of package gpivtools |
Release | Version | Architectures |
wheezy | 0.6.0-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 0.6.0-3.1 | amd64,armel,armhf,i386 |
squeeze | 0.6.0-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
Debtags of package gpivtools: |
interface | commandline |
role | program |
|
License: DFSG free
|
A collection of programs for images that are generated
during a Particle Image Velocimetry (PIV) experiment. This is a
technique to obtain the velocity field of a fluid flow quantitatively
and is performed by tracking tracer particles that have been seeded
to a fluid. The technique is also applied for observing deformations
at surfaces of (solid) bodies. The package contains:
- an image processing program for typical filtering and manipulation
routines that may be convenient for PIV.
- an image interrogation program resulting into estimators of particle
image displacements.
- validation programs to test on outliers, peak-locking effect and
velocity gradients.
- post-processing programs for data manipulation (flipping, rotation
etc), spatial and time scaling, calculation of spatial averages and
derivative quantities from the PIV data, like vorticity and strain.
- miscellaneous programs and scripts to perform image format conversion,
batch-processing, pipeline processing (image evaluation, validation and
post-processing at once), calculation of time averages from a series
of PIV data sets, data-visualization and data-manipulation.
All programs start with gpiv_.
This package contains all files used by gpivtools and gpivtools-mpi,
like the man pages.
|
|
Hdf5-helpers
|
Versions of package hdf5-helpers |
Release | Version | Architectures |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
bullseye | 1.10.6+repack-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.10.4+repack-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 1.10.6+repack-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
wheezy-security | 1.8.8-9+deb7u1 | amd64,armel,armhf,i386 |
wheezy | 1.8.8-9 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
experimental | 1.12.0+repack-1~exp2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 1.12.0 |
|
License: DFSG free
|
Hierarchical Data Format 5 (HDF5) is a file format and library for
storing scientific data. HDF5 was designed and implemented to address
the deficiencies of HDF4.x. It has a more powerful and flexible data
model, supports files larger than 2 GB, and supports parallel I/O.
This package contains helper tools for HDF5.
|
|
Hdf5-tools
|
Versions of package hdf5-tools |
Release | Version | Architectures |
wheezy | 1.8.8-9 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
experimental | 1.12.0+repack-1~exp2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.10.6+repack-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.10.6+repack-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.10.4+repack-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
wheezy-security | 1.8.8-9+deb7u1 | amd64,armel,armhf,i386 |
squeeze | 1.8.4-patch1-2 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
upstream | 1.12.0 |
Debtags of package hdf5-tools: |
interface | commandline |
role | documentation, program |
scope | utility |
use | converting |
|
License: DFSG free
|
Hierarchical Data Format 5 (HDF5) is a file format and library for
storing scientific data. HDF5 was designed and implemented to address
the deficiencies of HDF4.x. It has a more powerful and flexible data
model, supports files larger than 2 GB, and supports parallel I/O.
This package contains runtime tools for HDF5.
|
|
Libgraphviz-perl
Perl interface to the GraphViz graphing tool
|
Versions of package libgraphviz-perl |
Release | Version | Architectures |
stretch | 2.22-1 | all |
squeeze | 2.04-1 | all |
wheezy | 2.10-1 | all |
jessie | 2.16-1 | all |
buster | 2.22-1 | all |
bullseye | 2.24-1 | all |
sid | 2.24-1 | all |
Debtags of package libgraphviz-perl: |
devel | lang:perl, library |
works-with | image, image:raster, image:vector |
|
License: DFSG free
|
This module provides an interface to layout and image generation of
directed and undirected graphs in a variety of formats (PostScript,
PNG, etc.) using the "dot", "neato", "twopi", "circo" and "fdp"
programs from the GraphViz project (http://www.graphviz.org/ or
http://www.research.att.com/sw/tools/graphviz/).
|
|
Maxima
System algebry komputerowej - system podstawowy
|
Versions of package maxima |
Release | Version | Architectures |
jessie | 5.34.1-2 | amd64,armel,armhf,i386 |
bullseye | 5.44.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.42.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 5.38.1-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
wheezy | 5.27.0-3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
squeeze | 5.21.1-2squeeze | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
sid | 5.44.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package maxima: |
field | mathematics |
role | program |
|
License: DFSG free
|
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
|
|
Mpich-doc
|
Versions of package mpich-doc |
Release | Version | Architectures |
buster | 3.3-3 | all |
stretch | 3.2-7 | all |
jessie | 3.1-5 | all |
bullseye | 3.4~a2+really3.3.2-2 | all |
sid | 3.4~a2+really3.3.2-2 | all |
sid | 3.4-4 | all |
Debtags of package mpich-doc: |
network | hiavailability, load-balancing, service |
role | documentation |
works-with | network-traffic |
|
License: DFSG free
|
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 documentation.
|
|
Netcdf-doc
|
Versions of package netcdf-doc |
Release | Version | Architectures |
buster | 4.6.2-1 | all |
squeeze | 4.1.1-5 | all |
stretch | 4.4.1.1-2 | all |
wheezy | 4.1.3-6 | all |
jessie | 4.1.3-7.2 | all |
sid | 4.7.4-1 | all |
bullseye | 4.7.4-1 | all |
Debtags of package netcdf-doc: |
made-of | html, info, postscript |
role | documentation |
|
License: DFSG free
|
NetCDF (network Common Data Form) is an interface for scientific
data access and a freely-distributed software library that provides an
implementation of the interface. The netCDF library also defines a
machine-independent format for representing scientific data.
Together, the interface, library, and format support the creation,
access, and sharing of scientific data.
This package contains documentation for the NetCDF library in a
variety of formats.
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|
Openmpi-doc
high performance message passing library -- man pages
|
Versions of package openmpi-doc |
Release | Version | Architectures |
wheezy | 1.4.5-1 | all |
jessie | 1.6.5-9.1+deb8u1 | all |
bullseye | 4.0.5-7 | all |
buster | 3.1.3-11 | all |
sid | 4.1.0-7 | all |
stretch | 2.0.2-2 | all |
squeeze | 1.4.2-4 | all |
Debtags of package openmpi-doc: |
devel | doc, examples |
made-of | man |
role | documentation |
|
License: DFSG free
|
Open MPI is a project combining technologies and resources from several other
projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) in order to build the best
MPI library available. A completely new MPI-3.1 compliant implementation, Open
MPI offers advantages for system and software vendors, application developers
and computer science researchers.
This package contains man pages describing the Message Passing Interface
standard.
|
|
Pymca
Applications and toolkit for X-ray fluorescence analysis -- scripts
|
Versions of package pymca |
Release | Version | Architectures |
buster | 5.4.3+dfsg-1 | all |
sid | 5.6.3+dfsg-1 | all |
bullseye | 5.6.3+dfsg-1 | all |
wheezy | 4.6.0-2 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
jessie | 4.7.4+dfsg-1 | amd64,armel,armhf,i386 |
stretch | 5.1.3+dfsg-1 | all |
|
License: DFSG free
|
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.
|
|
Python3-pygraphviz
Python interface to the Graphviz graph layout and visualization package (Python 3)
|
Versions of package python3-pygraphviz |
Release | Version | Architectures |
sid | 1.6-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.6-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.5-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch | 1.4~rc1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 1.7~rc1 |
|
License: DFSG free
|
Pygraphviz is a Python interface to the Graphviz graph layout and
visualization package.
With Pygraphviz you can create, edit, read, write, and draw graphs using
Python to access the Graphviz graph data structure and layout algorithms.
This package contains the Python 3 version of python-pygraphviz.
|
|
Qtiplot
Analiza danych i kreślenie wykresów naukowych
|
Versions of package qtiplot |
Release | Version | Architectures |
squeeze | 0.9.8-1 | amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
stretch | 0.9.8.9-15 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.9.8.9-9 | amd64,armel,armhf,i386 |
wheezy | 0.9.8.8-5 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
buster | 0.9.8.9-18 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package qtiplot: |
interface | x11 |
role | program |
uitoolkit | qt |
x11 | application |
|
License: DFSG free
|
Qtiplot jest w pełni rozwiniętym oprogramowaniem do kreślenia wykresów,
podobnym do programu Origin z OriginLab (więcej informacji na temat Origin
można znaleźć na stronie: http://www.originlab.com).
Program może kreślić dwu- lub trójwymiarowe wykresy o wysokiej jakości,
zarówno ze zbiorów danych, jak i funkcji. Może pracować stosując
dopasowania nieliniowe i wielowierzchołkowe.
Niektóre funkcje:
- wieloplatformowość: działa natywnie w systemie Windows, Mac OS X i
Linux/Unix;
- pełna obsługa skryptów Pythona;
- kreślenie 3D oparte na OpenGL;
- publikowanie wykresów o wysokiej jakości i łatwe eksportowanie do
różnych formatów graficznych (EMF, EPS, PS, PDF, SVG, BMP, JPG,
PNG, TIFF, itp.);
- łatwa integracja z systemem składu tekstu LaTeXa;
- wydajne i wszechstronne tworzenie arkuszy kalkulacyjnych i obliczeń
w kolumnie logicznej oraz łatwy import/eksport wielu plików;
- szybki dostęp do ekstensywnych, wbudowanych funkcji analizy danych;
- zaawansowana analiza statystyczna: test t studenta, ANOVA, test
chi-kwadrat dla wariancji, test normalności (Shapiro-Wilka);
- liniowe i nieliniowe dopasowywanie krzywej z rozważania i
oszacowywania statystycznych błędów określonych parametrów;
- wielowierzchołkowe dopasowywanie;
- narzędzia do analizowania obrazu;
- obsługa szablonów: wszystkie ustawienia dla wykresów, tabel i
macierzy mogą być zapisane i przywrócone później dla szybkiego
procesu edytowania;
- pliki projektu oparte na folderach, funkcjonalny eksplorator projektu
z wbudowanymi funkcjami przeciągania i upuszczania oraz wyszukiwania;
- pełny import skoroszytów programu Excel oraz arkuszy kalkulacyjnych
Open Document Format, baz danych dBase, SQLite i Microsoft Access.
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Scidavis
Aplikacja do wizualizacji i analizy danych naukowych
|
Versions of package scidavis |
Release | Version | Architectures |
stretch | 1.D13-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
squeeze | 0.2.4-1 | amd64,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc |
wheezy | 0.2.4-3.3 | amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc |
Debtags of package scidavis: |
interface | x11 |
role | program |
scope | application |
uitoolkit | qt |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
SciDAVis to program do analizy i wysokiej jakości wizualizacji danych (np.
do wykorzystania w publikacjach naukowych). Posiada łatwy do nauki,
intuicyjny, graficzny interfejs użytkownika, zachowując przy tym
funkcjonalność i rozszerzalność przy użyciu np. skryptów Pythona.
SciDAVis jest podobny pod względem zastosowania do zastrzeżonych aplikacji
systemu Windows, takich jak: Origin i SigmaPlot oraz do wolnego
oprogramowania, takiego jak: QtiPlot, Labplot i Gnuplot.
Tym co wyróżnia SciDAVis od wyżej wymienionych programów jest położenie
nacisku na zapewnienie przyjaznego i otwartego środowiska dla zarówno
nowych, jak i doświadczonych użytkowników.
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Science-mathematics
Pakiety naukowe Debiana związane z matematyką
|
Versions of package science-mathematics |
Release | Version | Architectures |
sid | 1.13 | all |
wheezy | 1.0 | all |
squeeze | 0.12 | all |
stretch | 1.7 | all |
buster | 1.10 | all |
jessie | 1.4 | all |
bullseye | 1.13 | all |
Debtags of package science-mathematics: |
field | mathematics |
role | metapackage |
suite | debian |
|
License: DFSG free
|
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.
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Science-statistics
Pakiety naukowe Debiana związane ze statystykami
|
Versions of package science-statistics |
Release | Version | Architectures |
squeeze | 0.12 | all |
stretch | 1.7 | all |
jessie | 1.4 | all |
buster | 1.10 | all |
sid | 1.13 | all |
bullseye | 1.13 | all |
wheezy | 1.0 | all |
Debtags of package science-statistics: |
role | metapackage |
suite | debian |
|
License: DFSG free
|
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.
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|
Packaging has started and developers might try the packaging code in VCS
Fdmnes
calculates spectra of different spectroscopies
|
Versions of package fdmnes |
Release | Version | Architectures |
VCS | 0.0.20120607-1 | all |
|
License: To-be-clarified
Version: 0.0.20120607-1
|
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.
|
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.
|
No known packages available but some record of interest (WNPP bug)
All-electron full-potential electronic-structure code
|
|
License: GPL
Debian package not available
|
exciting is a full-potential all-electron Density-Functional-Theory
(DFT) package based on the Linearized Augmented Plane-Wave (LAPW)
method.
It can be applied to all kinds of materials, irrespective of the atomic
species involved, and also allows for the investigation of the
atomic-core region.
We particularly focus on excited state properties, within the framework
of time-dependent DFT (TDDFT) as well as within many-body perturbation
theory (MBPT).
|
No known packages available
Ape
Atomic pseudopotential generator
|
|
License: GPL
Debian package not available
|
APE (Atomic Pseudopotential Engine) is a tool for generating atomic
pseudopotentials within the Density-Functional Theory framework. It
produces pseudopotential files suitable for use with SIESTA, OCTOPUS
and ABINIT.
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Atompaw
PAW atomic dataset generator
|
|
License: GPL
Debian package not available
|
The computer program atompaw generates projector and basis functions
which are needed for performing electronic structure calculations based
on the Projector-Augmented Wave (PAW) method. The program is applicable
to materials throughout the periodic table. It produces an output file
containing the projector and basis functions and the corresponding
matrix elements in a form which can be read be the PWPAW and ABINIT
codes. Additional data files are also produced which can be used to
help evaluate the accuracy and efficiency of the generated functions.
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Bigdft
Wavelet-based electronic-structure calculations
|
|
License: GPL
Debian package not available
|
BigDFT is a DFT-based massively parallel electronic structure code using
a wavelet basis set. Wavelets constitute a real space basis set
distributed on an adaptive mesh (two levels of resolution in our
implementation).
Thanks to our Poisson solver based on a Green function formalism,
periodic systems, surfaces and isolated systems can be simulated with
the proper boundary conditions. GTH or HGH pseudopotentials are used to
remove the core electrons.
The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.
Please cite:
L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, R. Schneider:
Daubechies wavelets as a basis set for density functional pseudopotential calculations.
(2008)
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Liblevmar-2-6
Levenberg-Marquardt nonlinear least squares algorithms
|
|
License: GPL
Debian package not available
|
The Levenberg-Marquardt (LM) algorithm is an iterative technique that finds
a local minimum of a function that is expressed as the sum of squares of
nonlinear functions. It has become a standard technique for nonlinear
least-squares problems and can be thought of as a combination of steepest
descent and the Gauss-Newton method.
This library provides native ANSI C implementations of the Levenberg-Marquardt
optimization algorithm, usable also from C++, Matlab, Perl, Python, Haskell
and Tcl. Both unconstrained and constrained (under linear equations,
inequality and box constraints) Levenberg-Marquardt variants are included.
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Octopus
Real-space TDDFT-based electronic-structure code
|
|
License: LGPL
Debian package not available
|
Octopus is a scientific program aimed at the ab initio virtual
experimentation on a hopefully ever-increasing range of system types.
Electrons are described quantum-mechanically within Density-Functional
Theory (DFT), in its Time-Dependent form (TDDFT) when doing simulations
in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the pseudopotential
approximation.
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Wannier90-1
Maximally Localized Wannier Functions
|
|
License: GPL
Debian package not available
|
Wannier90 is an electronic-structure software computing
maximally-localized Wannier functions (MLWF). It works on top of other
electronic-structure software, such as Abinit, FLEUR, and PwSCF.
This is an old version still used by several packages. A patched version
compatible with the ETSF Software Suite is available from
https://launchpad.net/wannier90.
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Wannier90-2
Maximally Localized Wannier Functions
|
|
License: GPL
Debian package not available
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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.
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