Summary
Physics
Debian Science - Physik-Pakete
Dieses Metapaket installiert Debian-Science-Pakete für Physik. Vielleicht
interessiert Sie auch das »Debtag« field::physics und, abhängig von
Ihrem Schwerpunkt, das Metapaket education-physics.
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for Debian Science
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the Debian Science mailing list
Links to other tasks
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Debian Science Physics packages
Official Debian packages with high relevance
abinit
Paket für elektronische Strukturberechnungen
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Versions of package abinit |
Release | Version | Architectures |
bookworm | 9.6.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 9.10.4-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
jessie | 7.8.2-2 | amd64,armel,armhf,i386 |
stretch | 8.0.8-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 8.8.4-2 | amd64,arm64,armhf,i386 |
bullseye | 9.2.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 10.3.3 |
Debtags of package abinit: |
field | chemistry, physics |
role | program |
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License: DFSG free
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Das Hauptprogramm des Pakets ABINIT ermöglicht dem Benutzer, die
Gesamtenergie, Ladungsdichte und elektronische Struktur eines
Systems aus Elektronen und Kernen (Moleküle und periodische
Festkörper) zu bestimmen, innerhalb der Dichtefunktionstheorie
(DFT), mit Hilfe von Pseudopotentialen und ebenen Wellen.
ABINIT enthält auch Optionen zum Optimieren der Geometrie gemäß
DFT-Kräften und -Beanspruchungen oder um molekulardynamische Simulationen
mit diesen Kräften durchzuführen oder um dynamische Matrizen, effektive
Born-Ladungen und dielektrische Tensoren zu generieren. Anregungszustände
können mit der zeitabhängigen Dichtefunktionstheorie (für Moleküle) oder
mit der Vielkörper-Störungstheorie (die GW-Näherung) berechnet werden.
Zusätzlich zum Hauptcode von ABINIT werden verschiedene Werkzeuge
mitgeliefert.
Dieses Paket enthält die erforderlichen ausführbaren Dateien zur
Durchführung von Berechnungen. (Pseudopotentiale werden jedoch nicht
bereitgestellt.) Installieren Sie für eine Reihe von Pseudopotentialen
das Paket 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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axiom
Allzweck-Computeralgebrasystem: Hauptprogramme und Module
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Versions of package axiom |
Release | Version | Architectures |
stretch | 20140801-12 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 20140801-6 | amd64,armel,armhf,i386 |
trixie | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 20170501-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 20170501-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 20170501-4 | amd64,arm64,armhf,i386 |
Debtags of package axiom: |
devel | compiler, interpreter |
field | mathematics |
interface | text-mode |
role | program |
scope | utility |
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License: DFSG free
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Axiom ist für die Erforschung und Entwicklung von mathematischen
Algorithmen nützlich. Es definiert eine stark typisierte, mathematisch
korrekte Typenhierarchie. Es hat eine Programmiersprache und einen
eingebauten Compiler.
Axiom wird seit 1973 entwickelt und wurde als kommerzielles Produkt
verkauft. Es wurde als Freie Software veröffentlicht.
Es laufen Bemühungen zur Erweiterung der Software:
(a) Entwicklung einer besseren Nutzerschnittstelle
(b) Nutzbarmachung als Lehrwerkzeug
(c) Entwicklung eines Algebra-Serverprotokolls
(d) Integration weiterer Mathematik
(e) Neuaufbau der Algebra im »literate programming«-Stil
(f) Integration logischer Programmierung
(g) Entwicklung eines Axiom-Journals mit begutachteten Einreichungen.
Dieses Paket enthält das Hauptprogramm und alle vorkompilierten Algebra-
und automatisch ladbaren Module.
The package is enhanced by the following packages:
texmacs-bin
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cadabra
Durch Feldtheorie motiviertes Computeralgebrasystem
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Versions of package cadabra |
Release | Version | Architectures |
bullseye | 1.46-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.46-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.39-0.2 | amd64,armel,armhf,i386 |
stretch | 1.46-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.46-5 | amd64,arm64,armhf,i386 |
Debtags of package cadabra: |
field | mathematics |
role | program |
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License: DFSG free
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Cadabra ist ein Computeralgebrasystem, das speziell zum Lösen von Problemen
aus der Feldtheorie entwickelt wurde. Es besitzt umfangreiche
Funktionalitäten für die Vereinfachung von Tensorpolynomen inklusive
Multiterm-Symmetrien, Fermione und antikommutative Variablen,
Clifford-Algebren und Fierz-Transformationen, implizite
Koordinatenabhängigkeit, mehrere Indextypen und vieles mehr. Das
Eingabeformat ist eine Teilmenge von TeX.
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cernlib
CERNLIB Datenanalyse-Suite - Allgemeines Metapaket
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Versions of package cernlib |
Release | Version | Architectures |
stretch | 20061220+dfsg3-4.3+deb9u2 | all |
buster | 20061220+dfsg3-4.4 | all |
jessie | 20061220+dfsg3-4.1 | all |
Debtags of package cernlib: |
field | physics |
role | dummy, metapackage |
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License: DFSG free
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CERNLIB ist eine Sammlung von Werkzeugen und Bibliotheken zur
Datenanalyse,
entworfen zur Anwendung bei physikalischen Experimenten. Es ist allerdings
auch in anderen Anwendungsbereichen wie der Biologie einsetzbar.
Dieses Metapaket stellt fast alle Programme und Bibliotheken zur Verfügung,
die in CERNLIB enthalten sind. Die meisten Nutzer werden nur einen Teil
davon installieren wollen. Einige zusätzliche CERNLIB-Programme, die nicht
für viele Nutzer von Interesse sein dürften, erhalten Sie mit dem Metapaket
cernlib-extras.
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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,armhf,i386 |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 2024.3 |
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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 |
bookworm | 5.5-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 5.5-3 | amd64,arm64,armhf,i386 |
trixie | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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 |
bookworm | 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 |
buster | 1.0.4-4 | amd64,arm64,armhf,i386 |
jessie | 1.0.3-4 | amd64,armel,armhf,i386 |
stretch | 1.0.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
trixie | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,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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feynmf
Sammlung von LaTeX-Makros zum Erzeugen von Feynman-Diagrammen
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Versions of package feynmf |
Release | Version | Architectures |
sid | 1.08-14 | all |
trixie | 1.08-14 | all |
jessie | 1.08-9 | all |
stretch | 1.08-10 | all |
buster | 1.08-11 | all |
bullseye | 1.08-12 | all |
bookworm | 1.08-14 | 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 ist ein LaTeX-Paket, um einfach Feynman-Diagramme in professioneller
Qualität zu zeichnen. Feynman-Diagramme sind Illustrationen, welche die
fundamentalen Wechselwirkungen subatomarer Teilchen anschaulich darstellen.
Die Diagramme lassen sich entweder mit dem Programmen Metafont oder
MetaPost zeichnen. FeynMF ordnet die meisten Diagramme anhand ihrer
Struktur zufriedenstellend an, ohne dass manuelle Eingriffe nötig sind.
Nichtsdestoweniger stehen für ungewöhnliche Fälle alle Möglichkeiten von
Metafont oder MetaPost zur Verfügung.
Beachten Sie, dass Sie das Paket texlive-metapost benötigen, um die auf
MetaPost basierende FeynMF-Variante verwenden zu können.
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fityk
general-purpose nonlinear curve fitting and data analysis
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Versions of package fityk |
Release | Version | Architectures |
bullseye | 1.3.1-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,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 |
trixie | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.3.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.3.1-3 | amd64,arm64,armhf,i386 |
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 is a flexible and portable program for nonlinear fitting of analytical
functions (especially peak-shaped) to data (usually experimental data). In
other words, for nonlinear peak separation and analysis.
It was developed for analyzing diffraction patterns, but can be also used in
other fields, since concepts and operations specific for crystallography are
separated from the rest of the program.
Fityk offers various nonlinear fitting methods, subtracting background,
calibrating data, easy placement of peaks and changing peak parameters,
automation of common tasks with scripts, and much more. The main advantage
of the program is flexibility - parameters of peaks can be arbitrarily
bound to each other, eg. the width of a peak can be an independent
variable, can be the same as the width of another peak or can be given
by a complicated - common to all peaks - formula.
libjs-sphinxdoc is necessary for the Javascript stuff in the documentation.
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geant321
[Physics] Particle detector description and simulation tool
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Versions of package geant321 |
Release | Version | Architectures |
stretch | 3.21.14.dfsg-11 | all |
buster | 3.21.14.dfsg-11 | all |
jessie | 3.21.14.dfsg-11 | all |
Debtags of package geant321: |
devel | lang:fortran |
field | physics |
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License: DFSG free
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GEANT is a framework for simulating the passage of subatomic particles
through matter, for instance, particle detectors. For maximum flexibility,
GEANT simulations are performed by linking FORTRAN code supplied by the user
with the GEANT library, then running the resulting executable.
This package includes gxint, a script that makes this linking step more
convenient.
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gerris
Löst Strömungsprobleme von Flüssigkeiten
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Versions of package gerris |
Release | Version | Architectures |
stretch | 20131206+dfsg-17 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 20131206+dfsg-19 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 20131206+dfsg-21 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 20131206+dfsg-19 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 20131206+dfsg-21 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 20131206+dfsg-5 | amd64,armel,armhf,i386 |
buster | 20131206+dfsg-18 | amd64,arm64,armhf,i386 |
Debtags of package gerris: |
field | mathematics, physics |
role | program |
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License: DFSG free
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Gerris ist ein System für die Lösung partieller Differentialgleichungen,
die strömende Flüssigkeiten beschreiben.
Eine kurze Zusammenfassung der (derzeit) wichtigsten Möglichkeiten:
- Löst die zeitabhängigen, nicht komprimierbaren Euler-, Stokes-
oder Navier-Stokes-Gleichungen mit variabler Dichte
- Adaptive Gitterverfeinerung: die Auflösung wird dynamisch der Strömung
angepasst
- Komplett automatische Erstellung von Gittern in komplexer Geometrie
- Zweiter Ordnung in Raum und Zeit
- Unbeschränkte Anzahl von advektierten/diffundierten passiven Markern
- Flexible Spezifikation von zusätzlichen Quelltermen
- Portable Unterstützung für parallele Berechnungen durch die
MPI-Bibliothek
- Mehrphasenströmungs-Methode (Volume-of-Fluid) für Strömungen zwischen
zwei Flächen
Dieses Paket besitzt eingebaute MPI-Unterstützung.
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ghkl
diffractometer computation control application
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Versions of package ghkl |
Release | Version | Architectures |
trixie | 5.1.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 5.0.0.3001-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye-backports | 5.0.0.2994-1~bpo11+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.0.0.2661-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.0.0.2456-1 | amd64,arm64,armhf,i386 |
stretch | 5.0.0.2173-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 4.0.3-4 | amd64,armel,armhf,i386 |
sid | 5.1.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm-backports | 5.1.2-2~bpo12+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package ghkl: |
uitoolkit | gtk |
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License: DFSG free
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The hkl library is a framework for diffraction computation and
diffractometer control, heavily used at the SOLEIL synchrotron. It
supports various types of diffractometer geometry: Eulerian 4-circle,
Eulerian 6-circle, kappa 4-circle, kappa 6-circle, and z-axis
geometry. For each of these it provides several numerically computed
modes, such as bisector and constant psi.
This package provides a gui on top of the hkl library.
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gpaw
DFT and beyond within the projector-augmented wave method
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Versions of package gpaw |
Release | Version | Architectures |
bullseye | 21.1.0-1 | 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,armhf,i386 |
bookworm | 22.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
|
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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gpiv
??? missing short description for package gpiv :-(
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Versions of package gpiv |
Release | Version | Architectures |
jessie | 0.6.1-2.3 | amd64,armel,armhf,i386 |
Debtags of package gpiv: |
uitoolkit | gtk |
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License: DFSG free
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gpivtools
??? missing short description for package gpivtools :-(
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Versions of package gpivtools |
Release | Version | Architectures |
jessie | 0.6.0-3.1 | amd64,armel,armhf,i386 |
Debtags of package gpivtools: |
interface | commandline |
role | program |
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License: DFSG free
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gwyddion
Werkzeug zur Visualisierung und Analyse von Daten der Rastersondenmikroskopie
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Versions of package gwyddion |
Release | Version | Architectures |
sid | 2.67-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.62-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.67-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 2.57-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.52-1 | amd64,arm64,armhf,i386 |
stretch | 2.47-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.38-2 | amd64,armel,armhf,i386 |
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 ist ein modular aufgebautes Programm zur Visualisierung und Analyse
von Daten der Rastersondenmikroskopie (Scanning Probe Microscopy - SPM). Es
ist vor allem zur Analyse von Höhenfelddaten gedacht, welche durch
Mikroskopietechniken wie
- Rasterkraftmikroskopie (Atomic Force Microscopy - AFM),
- Magnetkraftmikroskopie (Magnetic Force Microscopy - MFM),
- Rastertunnelmikroskopie (Scanning Tunneling Microscopy - STM),
- Optische Rasternahfeldmikroskopie (Near-field Scanning Optical
Microscopy - SNOM oder NSOM)
oder andere erhalten wurden. Es kann jedoch zur Analyse beliebiger
Höhenfeld- und Bilddaten genutzt werden.
Dieses Paket beinhaltet das Hauptprogramm und seine Module. Es umfasst
außerdem ein Programm für GNOME (und Xfce), welches Vorschauansichten für
alle Gwyddion bekannten Dateitypen erstellt.
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libroot-math-mlp-dev
??? missing short description for package libroot-math-mlp-dev :-(
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Versions of package libroot-math-mlp-dev |
Release | Version | Architectures |
jessie | 5.34.19+dfsg-1.2 | amd64,armel,armhf,i386 |
Debtags of package libroot-math-mlp-dev: |
devel | library |
role | devel-lib |
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License: DFSG free
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libroot-montecarlo-vmc-dev
??? missing short description for package libroot-montecarlo-vmc-dev :-(
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Versions of package libroot-montecarlo-vmc-dev |
Release | Version | Architectures |
jessie | 5.34.19+dfsg-1.2 | amd64,armel,armhf,i386 |
Debtags of package libroot-montecarlo-vmc-dev: |
devel | library |
role | devel-lib |
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License: DFSG free
|
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libroot-tmva-dev
??? missing short description for package libroot-tmva-dev :-(
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Versions of package libroot-tmva-dev |
Release | Version | Architectures |
jessie | 5.34.19+dfsg-1.2 | amd64,armel,armhf,i386 |
Debtags of package libroot-tmva-dev: |
devel | library |
role | devel-lib |
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License: DFSG free
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maxima
Computer-Algebra-System -- grundlegendes System
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Versions of package maxima |
Release | Version | Architectures |
jessie | 5.34.1-2 | amd64,armel,armhf,i386 |
sid | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 5.44.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 5.46.0-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.42.1-1 | amd64,arm64,armhf,i386 |
stretch | 5.38.1-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package maxima: |
field | mathematics |
role | program |
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License: DFSG free
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Maxima ist ein Programm für Symbolisches Rechnen. Es bietet alle
Möglichkeiten der symbolischen Manipulation von Polynomen, Matrizen,
rationalen Funktionen, Integration, Todd-Coxeter-Methoden zur
Analyse von finiten Gruppen, Zeichnen von Graphen und Berechnung von
Fließkommazahlen mehrfacher Genauigkeit. Es enthält einen symbolischen
Debugger auf Quellcode-Ebene für Maxima-Programmcode. Maxima beruht auf dem
in den 1970ern am MIT entwickelten Macsyma. Es ist weitgehend verlässlich,
verfügt über eine gute Speicherbereinigung und ist frei von Speicherlecks.
Es ist mit Hunderten von Selbsttests ausgestattet.
Dieses Paket enthält die Hauptprogramme und die grundlegenden Systemdateien.
The package is enhanced by the following packages:
texmacs-bin
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meshlab
System for processing and editing triangular meshes
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Versions of package meshlab |
Release | Version | Architectures |
bookworm | 2020.09+dfsg1-2 | amd64,arm64,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.3.2+dfsg1-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.3.2+dfsg1-2 | amd64,armel,armhf,i386 |
trixie | 2020.09+dfsg1-3 | amd64,arm64,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2020.09+dfsg1-3 | amd64,arm64,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.3.2+dfsg1-4 | amd64,arm64,armhf,i386 |
bullseye | 2020.09+dfsg1-1 | amd64,arm64,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package meshlab: |
field | mathematics, physics |
interface | x11 |
role | program |
uitoolkit | qt |
x11 | application |
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License: DFSG free
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This is an open source, portable, and extendible system for the
processing and editing of unstructured 3D triangular meshes.
The system is aimed to help the processing of the typical not-so-small
unstructured models arising in 3D scanning, providing a set of tools for
editing, cleaning, healing, inspecting, rendering and converting this kind
of meshes.
Meshlab can read files in these formats: PLY, STL, OFF, OBJ, 3DS, COLLADA
and PTX. It can write PLY, STL, OFF, OBJ, 3DS, COLLADA, VRML, and DXF.
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mpqc
Massively Parallel Quantum Chemistry Program
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Versions of package mpqc |
Release | Version | Architectures |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,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
|
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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oce-draw
??? missing short description for package oce-draw :-(
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Versions of package oce-draw |
Release | Version | Architectures |
bookworm | 0.18.3-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0.15-5 | amd64,armel,armhf,i386 |
stretch | 0.17.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 0.18.2-3 | amd64,arm64,armhf,i386 |
bullseye | 0.18.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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openfoam
Open source toolbox for Computational Fluid Dynamics (CFD) - binaries
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Versions of package openfoam |
Release | Version | Architectures |
stretch | 4.1+dfsg1-1 | amd64,arm64,armhf,i386,ppc64el,s390x |
trixie | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bullseye | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1812+dfsg1-2 | amd64,arm64,armhf,i386 |
upstream | 2406 |
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License: DFSG free
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OpenFOAM is the free, open source CFD software released and developed
primarily by OpenCFD Ltd since 2004. It has a large user base across most
areas of engineering and science, from both commercial and academic
organisations. OpenFOAM has an extensive range of features to solve anything
from complex fluid flows involving chemical reactions, turbulence and heat
transfer, to acoustics, solid mechanics and electromagnetics.
Package contains binaries.
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openmx
package for nano-scale material simulations
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Versions of package openmx |
Release | Version | Architectures |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armhf,i386 |
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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opticalraytracer
Virtual lens/mirror design workshop
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Versions of package opticalraytracer |
Release | Version | Architectures |
buster | 3.2-1.1 | all |
sid | 9.6-4 | all |
bookworm | 9.6-1 | all |
trixie | 9.6-4 | all |
bullseye | 9.6-1 | all |
stretch | 3.2-1.1 | all |
jessie | 3.2-1.1 | all |
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License: DFSG free
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OpticalRayTracer is an application that analyzes systems of lenses and mirrors.
It uses optical principles and a virtual optical bench to predict the behavior
of many kinds of ordinary and exotic lens types as well as flat and curved
mirrors. OpticalRayTracer includes an advanced, easy-to-use interface that
allows the user to rearrange the optical configuration by dragging objects
around using the mouse.
OpticalRayTracer fully analyzes lens optical properties, including refraction
and dispersion. The dispersion display uses color-coded light beams to simplify
interpretation of the results.
OpticalRayTracer allows the creation of mirrors, flat and curved. In modern
optical designs, mirrors often produce better results than lenses, for example
in astronomical instruments. Such instruments can be roughed out in
OpticalRayTracer's virtual workbench.
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paw
Physics Analysis Workstation - ein grafisches Analyseprogramm
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Versions of package paw |
Release | Version | Architectures |
stretch | 2.14.04.dfsg.2-9.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.14.04.dfsg.2-9.1 | amd64,arm64,armhf,i386 |
jessie | 2.14.04.dfsg.2-9 | amd64,armel,armhf,i386 |
Debtags of package paw: |
field | physics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
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License: DFSG free
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CERNLIB ist eine Sammlung von Datenanalysewerkzeugen und -bibliotheken für
den Einsatz in physikalischen Experimenten, aber auch mit Anwendungen für
andere Felder wie den Biowissenschaften.
PAW ist ein interaktives Programm, das interaktive grafische Präsentationen
sowie statistische und mathematische Analysewerkzeuge bereitstellt. Es ist
dafür gedacht, um mit Objekten zu arbeiten, die Physikern geläufig sind;
etwa Histogramme, Ntuple, Vektoren, usw.
Das Programm ist gegen die CERN-Bibliotheken der 64-bit Architekturen
statisch gelinkt, um dort die Funktion des Programms zu gewährleisten, da
PAW nicht für 64-bit entwickelt wurde.
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paw++
Physics Analysis Workstation (verbesserte Lesstif-Version)
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Versions of package paw++ |
Release | Version | Architectures |
stretch | 2.14.04.dfsg.2-9.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.14.04.dfsg.2-9 | amd64,armel,armhf,i386 |
buster | 2.14.04.dfsg.2-9.1 | amd64,arm64,armhf,i386 |
Debtags of package paw++: |
field | physics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | motif |
use | viewing |
x11 | application |
|
License: DFSG free
|
CERNLIB ist eine Sammlung von Werkzeugen und Bibliotheken zur Datenanalyse,
entworfen zur Anwendung bei physikalischen Experimenten. Es ist allerdings
auch in anderen
Anwendungsbereichen wie der Biologie einsetzbar.
Diese Paket enthält Paw++, ein interaktives Programm zur Analyse
und grafischen Präsentation. Paw++ ist das gleiche Programm wie PAW (im
Paket »paw«), aber mit einer benutzerfreundlicheren grafischen Oberfläche
auf Basis von Motif (in Debian gegen Lesstif kompiliert).
Auf 64-Bit-Architekturen ist das Programm statisch gegen die
CERN-Bibliotheken gelinkt, um eine ordnungsgemäße Funktion zu
gewährleisten, obwohl es nicht sehr sauber für 64-Bit entworfen wurde.
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psi3
Quantum Chemical Program Suite
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Versions of package psi3 |
Release | Version | Architectures |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.4.0-5 | amd64,armel,armhf,i386 |
sid | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.4.0-6 | amd64,arm64,armhf,i386 |
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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pyfr
flux reconstruction in Python
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Versions of package pyfr |
Release | Version | Architectures |
bullseye | 1.5.0-3 | all |
buster | 1.5.0-3 | all |
stretch | 1.5.0-1 | all |
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License: DFSG free
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PyFR is an open-source Python based framework for solving advection-diffusion
type problems on streaming architectures using the Flux Reconstruction
approach of Huynh. The framework is designed to solve a range of governing
systems on mixed unstructured grids containing various element types. It is
also designed to target a range of hardware platforms via use of an in-built
domain specific language derived from the Mako templating engine.
This package provides the PyFR application.
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pymca
Applications and toolkit for X-ray fluorescence analysis -- scripts
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Versions of package pymca |
Release | Version | Architectures |
sid | 5.9.3+dfsg-1 | all |
stretch | 5.1.3+dfsg-1 | all |
trixie | 5.9.3+dfsg-1 | all |
jessie | 4.7.4+dfsg-1 | amd64,armel,armhf,i386 |
bullseye | 5.6.3+dfsg-1 | all |
buster | 5.4.3+dfsg-1 | all |
bookworm-backports | 5.8.7+dfsg-2~bpo12+1 | all |
bookworm | 5.8.0+dfsg-2 | all |
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License: DFSG free
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PyMca is set of applications and Python libraries for analysis of
X-ray fluorescence spectra.
The applications included in this package are:
- edfviewer - Display and inspection of data files in ESRF Data Format
- elementsinfo - Displays element specific X-ray data
- mca2edf - Converts files from SPEC MCA format to EDF
- peakidentifier - Displays X-ray fluorescence peaks in a given energy range
- pymcabatch - Batch fitting of spectra
- pymcapostbatch - Post-processing of batch fitting results
- pymca - Interactive data-analysis
- pymcaroitool - Region-of-interest (ROI) imaging tool
The PyMca toolkit can read data files in SPEC, ESRF data file (EDF),
OMNIC, HDF5, AIFIRA and SupaVisio formats.
This are the scripts of the package.
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python3-deap
Verteilte evolutionäre Algorithmen in Python3
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Versions of package python3-deap |
Release | Version | Architectures |
bookworm | 1.3.1-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.4.1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.4.1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.0.2.post2-6 | all |
stretch | 1.0.2.post2-2 | all |
jessie | 1.0.1-3+deb8u1 | all |
bullseye | 1.3.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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DEAP ist ein neuartiges evolutionäres rechnergestütztes Rahmenwerk für
Rapid Prototyping und zum Testen von Ideen. Es versucht Algorithmen
klar zu formulieren und Datenstrukturen transparent zu machen. Es
arbeitet in perfekter Harmonie mit Parallelisierungsmechanismen
wie Multiprocessing und SCOOP.
Dieses Paket enthält die Module für Python3.
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python3-sympy
Python-3-Computeralgebrasystem (CAS)
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Versions of package python3-sympy |
Release | Version | Architectures |
bullseye | 1.7.1-3 | all |
stretch | 1.0-3 | all |
bookworm | 1.11.1-1 | all |
trixie | 1.13.3-1 | all |
sid | 1.13.3-1 | all |
buster | 1.3-2 | all |
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License: DFSG free
|
SymPy ist eine Python-Bibliothek für symbolische Mathematik (Manipulation).
Das Ziel ist ein komplett ausgestattetes Computeralgebrasystem (CAS) zu
werden, während der Code so einfach wie möglich gehalten werden soll, um
verständlich und einfach erweiterbar zu sein. SymPy wurde ausschließlich in
Python geschrieben und benötigt keine externen Bibliotheken, außer für die
optionale Unterstützung von Plots.
Dieses Paket enthält die Python-3-Version von sympy.
The package is enhanced by the following packages:
texmacs-bin
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quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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Versions of package quantum-espresso |
Release | Version | Architectures |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x |
buster | 6.3-4 | amd64,arm64,armhf,i386 |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
bullseye | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package quantum-espresso: |
role | program |
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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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root-system
??? missing short description for package root-system :-(
|
Versions of package root-system |
Release | Version | Architectures |
jessie | 5.34.19+dfsg-1.2 | all |
Debtags of package root-system: |
field | physics |
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License: DFSG free
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science-electronics
Debian Science - Elektronik-Übergangspaket
|
Versions of package science-electronics |
Release | Version | Architectures |
stretch | 1.7 | all |
sid | 1.14.7 | all |
trixie | 1.14.7 | all |
jessie | 1.4 | all |
bullseye | 1.14.2 | all |
buster | 1.10 | all |
bookworm | 1.14.5 | all |
Debtags of package science-electronics: |
field | electronics |
role | metapackage |
suite | debian |
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License: DFSG free
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Debian-Electronics ist jetzt ein separates Debian Pure Blend und ermöglicht
eine detaillierte Steuerung der zu installierenden Themenfelder. Um den
Übergang zu erleichtern, werden mit diesem Paket alle benutzerbezogenen
Tasks von Debian-Electronics installiert.
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science-numericalcomputation
Debian Science - Pakete für numerische Berechnungen
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Versions of package science-numericalcomputation |
Release | Version | Architectures |
stretch | 1.7 | all |
buster | 1.10 | all |
bookworm | 1.14.5 | all |
sid | 1.14.7 | all |
bullseye | 1.14.2 | all |
jessie | 1.4 | all |
trixie | 1.14.7 | all |
Debtags of package science-numericalcomputation: |
devel | lang:lisp |
role | metapackage, shared-lib |
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License: DFSG free
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Dieses Metapaket installiert nützliche Pakete für numerische Berechnungen.
Die Pakete bieten ein Array-orientiertes Berechnungs- und
Visualisierungssystem für wissenschaftliches Rechnen und Datenanalyse.
Sie ähneln kommerziellen Systemen wie Matlab und IDL.
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siconos
modeling and simulation of nonsmooth dynamical systems (simulation runner tool)
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Versions of package siconos |
Release | Version | Architectures |
bullseye | 4.3.1+dfsg-2 | all |
sid | 4.4.0+dfsg-4 | all |
bookworm | 4.4.0+dfsg-2 | all |
upstream | 4.5.0 |
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License: DFSG free
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Siconos is an open-source scientific software primarily targeted at
modeling and simulating nonsmooth dynamical systems in C++ and in
Python:
- Mechanical systems (rigid or solid) with unilateral contact and
Coulomb friction and impact (nonsmooth mechanics, contact dynamics,
multibody systems dynamics or granular materials).
- Switched Electrical Circuit such as electrical circuits with ideal
and piecewise linear components: power converter, rectifier,
Phase-Locked Loop (PLL) or Analog-to-Digital converter.
- Sliding mode control systems.
- Biology (Gene regulatory network).
Other applications are found in Systems and Control (hybrid systems,
differential inclusions, optimal control with state constraints),
Optimization (Complementarity systems and Variational inequalities),
Fluid Mechanics, and Computer Graphics.
This package contains the 'siconos' tool allowing to compile and run
Siconos programs/scripts in a single command.
Please cite:
Vincent Acary and Bernard Brogliato:
The SICONOS Platform
:443-488
(2008)
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siconos-mechanics-tools
modeling and simulation of nonsmooth dynamical systems (mechanics tools)
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Versions of package siconos-mechanics-tools |
Release | Version | Architectures |
bullseye | 4.3.1+dfsg-2 | all |
bookworm | 4.4.0+dfsg-2 | all |
sid | 4.4.0+dfsg-4 | all |
upstream | 4.5.0 |
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License: DFSG free
|
Siconos is an open-source scientific software primarily targeted at
modeling and simulating nonsmooth dynamical systems in C++ and in
Python:
- Mechanical systems (rigid or solid) with unilateral contact and
Coulomb friction and impact (nonsmooth mechanics, contact dynamics,
multibody systems dynamics or granular materials).
- Switched Electrical Circuit such as electrical circuits with ideal
and piecewise linear components: power converter, rectifier,
Phase-Locked Loop (PLL) or Analog-to-Digital converter.
- Sliding mode control systems.
- Biology (Gene regulatory network).
Other applications are found in Systems and Control (hybrid systems,
differential inclusions, optimal control with state constraints),
Optimization (Complementarity systems and Variational inequalities),
Fluid Mechanics, and Computer Graphics.
This package contains tools to allow running, analysing, manipulating,
exporting, and viewing the output of mechanical simulations.
Please cite:
Vincent Acary and Bernard Brogliato:
The SICONOS Platform
:443-488
(2008)
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tessa
??? missing short description for package tessa :-(
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Versions of package tessa |
Release | Version | Architectures |
stretch | 0.3.1-6.2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.3.1-6.1 | amd64,armel,armhf,i386 |
Debtags of package tessa: |
field | physics |
interface | commandline |
role | program |
scope | application |
works-with | 3dmodel |
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License: DFSG free
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tessa-mpi
??? missing short description for package tessa-mpi :-(
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Versions of package tessa-mpi |
Release | Version | Architectures |
jessie | 0.3.1-6.1 | amd64,armel,armhf,i386 |
stretch | 0.3.1-6.2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package tessa-mpi: |
field | physics |
works-with | 3dmodel |
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License: DFSG free
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toulbar2
Exact combinatorial optimization for Graphical Models
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Versions of package toulbar2 |
Release | Version | Architectures |
sid | 1.2.1+dfsg-0.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.0.0+dfsg3-2 | amd64,arm64,armhf,i386 |
bullseye | 1.1.1+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.1.1+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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Toulbar2 is an exact discrete optimization tool for Graphical Models
such as Cost Function Networks, Markov Random Fields, Weighted Constraint
Satisfaction Problems and Bayesian Nets.
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v-sim
Visualisiert Atomstrukturen
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Versions of package v-sim |
Release | Version | Architectures |
stretch | 3.7.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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
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V_Sim visualisiert Atomstrukturen wie Kristalle, Korngrenzen, Moleküle
und so weiter (sowohl im binären Format oder auch im Textformat ASCII).
Die Darstellung erfolgt in »pseudo-3D« mit Kugeln (Atome) oder Pfeilen
(Spins). Der Benutzer kann durch viele Funktionen eingreifen, um die
Ansicht oder die Bindungen zu ändern, die Schnittebenen darzustellen,
Oberflächen aus skalaren Feldern zu erstellen, Knoten zu duplizieren, die
Geometrie zu vermessen… Mehr noch, V_Sim ermöglicht das Exportieren der
Ansichten als Bild im PNG-, JPG-, PDF-Format (Bitmap), als SVG (Entwurf)
und in andere Formate. Es sind auch einige Werkzeuge zum Einfärben von
Atomen mittels Datenwerten oder zur Animation vieler Positionsdateien auf
dem Bildschirm vorhanden.
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Official Debian packages with lower relevance
evolver-nox
Surface Evolver - with no X support
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Versions of package evolver-nox |
Release | Version | Architectures |
buster | 2.70+ds-4 | amd64,arm64,armhf,i386 |
stretch | 2.70+ds-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,s390x |
sid | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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The Surface Evolver is an interactive program for the modelling of liquid
surfaces shaped by various forces and constraints.
This package provides evolver variants built with different floating point
formats (double, long double, quadruple) but with no X support.
The package is enhanced by the following packages:
evolver-doc
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evolver-ogl
Surface Evolver - with OpenGL display
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Versions of package evolver-ogl |
Release | Version | Architectures |
bookworm | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 2.70+ds-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.70+ds-4 | amd64,arm64,armhf,i386 |
stretch | 2.70+ds-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,s390x |
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License: DFSG free
|
The Surface Evolver is an interactive program for the modelling of liquid
surfaces shaped by various forces and constraints.
This package provides evolver variants built with different floating point
formats (double, long double, quadruple) and with an OpenGL/GLUT display.
The package is enhanced by the following packages:
evolver-doc
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feel++-apps
??? missing short description for package feel++-apps :-(
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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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openctm-tools
Tools for compression of 3D triangle meshes
|
Versions of package openctm-tools |
Release | Version | Architectures |
sid | 1.0.3+dfsg1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.0.3+dfsg1-1.1 | amd64,armel,armhf,i386 |
stretch | 1.0.3+dfsg1-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.0.3+dfsg1-2 | amd64,arm64,armhf,i386 |
bullseye | 1.0.3+dfsg1-2.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.0.3+dfsg1-2.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.0.3+dfsg1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package openctm-tools: |
uitoolkit | gtk |
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License: DFSG free
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OpenCTM — the Open Compressed Triangle Mesh file format — is a file format,
a software library and a tool set for compression of 3D triangle meshes.
The geometry is compressed to a fraction of comparable file formats,
and the format is easily accessible through a simple, portable API.
This package contains the programs ctmconv and ctmview, used to convert
and view OpenCTM files.
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paw-demos
Physics Analysis Workstation Beispiele und Tests
|
Versions of package paw-demos |
Release | Version | Architectures |
jessie | 2.14.04.dfsg.2-9 | all |
stretch | 2.14.04.dfsg.2-9.1 | all |
buster | 2.14.04.dfsg.2-9.1 | all |
Debtags of package paw-demos: |
devel | examples, testing-qa |
field | physics |
interface | commandline, x11 |
role | program |
x11 | application |
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License: DFSG free
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CERNLIB ist eine Sammlung von Werkzeugen und Bibliotheken zur Datenanalyse,
entworfen zur Anwendung bei physikalischen Experimenten. Es ist allerdings
auch in anderen
Anwendungsbereichen wie der Biologie einsetzbar.
Dieses Paket enthält Beispielskripte für PAW oder Paw++ und Testskripte zur
Überprüfung der Programmfunktionalität. Die Beispiele und Tests können mit
dem enthaltenem Programm paw-demos abgespielt werden.
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science-mathematics
Debian Science: Mathematik-Pakete
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Versions of package science-mathematics |
Release | Version | Architectures |
buster | 1.10 | all |
bullseye | 1.14.2 | all |
jessie | 1.4 | all |
sid | 1.14.7 | all |
trixie | 1.14.7 | all |
bookworm | 1.14.5 | all |
stretch | 1.7 | all |
Debtags of package science-mathematics: |
field | mathematics |
role | metapackage |
suite | debian |
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License: DFSG free
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Dieses Metapaket installiert Debian-Science-Pakete mit Bezug zur
Mathematik. Vielleicht ist auch das Debtag field::mathematics und, je nach
Ihrem Fokus, das Metapaket education-mathematics für Sie von Interesse.
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science-statistics
»Debian Science« Statistik-Pakete
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Versions of package science-statistics |
Release | Version | Architectures |
jessie | 1.4 | all |
bookworm | 1.14.5 | all |
bullseye | 1.14.2 | all |
stretch | 1.7 | all |
buster | 1.10 | all |
sid | 1.14.7 | all |
trixie | 1.14.7 | all |
Debtags of package science-statistics: |
role | metapackage |
suite | debian |
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License: DFSG free
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Dieses Metapaket ist Teil des Debian Pure Blend »Debian Science« und
installiert Pakete im Zusammenhang zum Begriff Statistiken. Dieser Task
ist
ein allgemeiner Task, welcher nützlich ist für alle wissenschaftlichen
Arbeiten. Das Paket hängt von einer Reihe von R-Paketen ab, genau so wie
von anderen Werkzeugen, die nützlich für die Anwendung von Statistik sind.
Des weiteren ist der Task Mathematik-Wissenschaften empfohlen, um
optionale
Mathematik-Software zu installieren.
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Packaging has started and developers might try the packaging code in VCS
fdmnes
calculates spectra of different spectroscopies
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Versions of package fdmnes |
Release | Version | Architectures |
VCS | 0.0.20120607-1 | all |
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License: To-be-clarified
Version: 0.0.20120607-1
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FDMNES calculates the spectra of different spectroscopies related to
the real or virtual absorption of x-ray in material. It gives the
absorption cross sections of photons around the ionization edge, that is
in the energy range of XANES in the EXAFS. The calculation is performed
with all conditions of rectilinear or circular polarization. In the same
way, it calculates the structure factors and intensities of anomalous or
resonant diffraction spectra (DAFS or RXD). FDMNES also allows the
comparison of the simulated spectra to experimental ones with the help
of objective criteria.
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geant4
physics simulation toolkit
|
Versions of package geant4 |
Release | Version | Architectures |
VCS | 11.0.1+ds-1 | all |
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License: G4SL-1.0
Debian package not available
Version: 11.0.1+ds-1
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Geant4 is a toolkit for the simulation of the passage of particles through
matter. Its areas of application include high energy, nuclear and accelerator
physics, as well as studies in medical and space science.
This is a metapackage depending on all libraries.
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Unofficial packages built by somebody else
octaviz
3D visualization system for Octave
|
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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.
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No known packages available but some record of interest (WNPP bug)
library for solving large sparse eigenproblems
|
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License: BSD
Debian package not available
|
BLZPACK (for Block LancZos PACKage, release 04/00) is a standard Fortran 77
implementation of the block Lanczos algorithm intended for the solution of the
standard eigenvalue problem Ax=µx or the generalized eigenvalue problem
Ax=µBx, where A and B are real, sparse symmetric matrices, µ an eigenvalue and
x an eigenvector.
The development of this eigensolver was motivated by the need to solve large,
sparse, generalized problems from free vibration analyses in structural
engineering. Several upgrades were performed afterwards aiming at the solution
of eigenvalues problems from a wider range of applications.
Documentation: user's guide, technical report and comprehensive bibliography.
Install this package if you need to compile or link against BLZPACK.
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Class Library for High Energy Physics
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License: GPL-3, LGPL-3
Debian package not available
Language: C++
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The CLHEP package is a set of High Energy Physics specific foundation
and utility classes such as random generators, physics vectors,
geometry and linear algebra.
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Geant4 Application for Emission Tomography
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License: LGPL
Debian package not available
|
GATE incorporates the Geant4 libraries in a modular, versatile, and
scripted simulation toolkit which is adapted to the field of nuclear
medicine both in PET (Positron Emission Tomography) and SPECT (Single
Photon Emission Computer Tomography). It allows the accurate description
of time-dependent phenomena such as source or detector movement and
source decay kinetics. The ability to synchronize all time-dependent
components allows a coherent description of the acquisition process. It
makes it possible to perform realistic simulations of data acquisitions
in time.
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No known packages available
espresso++
Extensible Simulation Package for Research on Soft matter
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License: Not yet known (hopefully free)
Debian package not available
|
ESPResSo is a highly versatile software package for the scientific
simulation and analysis of coarse-grained atomistic or bead-spring
models as they are used in soft matter research, with emphasis on
charged systems.
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jfreemesh
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License: QPL
Debian package not available
|
JFreeMesh is a 3D mesh library written in Java and providing a high level API
for mesh manipulation. JFreeMesh is based on a descending mesh data structure
but simulate a full connectivity mesh by providing optimized method to access
to any upper mesh element by using the global mesh methods. Therefore,
JFreeMesh allows to load a large amount of mesh elements for a small memory
foot print. JFreeMesh comes with a default mesh loader based on the GMSH file
format and provides, through the JFreeMesh-VTK package, an exporter to VTK.
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spis
Software toolkit for spacecraft-plasma interactions modelling
|
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License: GPL
Debian package not available
|
JSPIS stands for Spacecraft Plasma Interaction System. SPIS project aims at
developing a software toolkit for spacecraft-plasma interactions modelling.
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