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
package for electronic structure calculations
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Versions of package abinit |
Release | Version | Architectures |
bullseye | 9.2.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,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 |
sid | 9.10.4-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bookworm | 9.6.2-1 | 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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ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and
nuclei (molecules and periodic solids) within Density Functional Theory (DFT),
using pseudopotentials and a planewave basis.
ABINIT also includes options to optimize the geometry according to the DFT
forces and stresses, or to perform molecular dynamics simulations using these
forces, or to generate dynamical matrices, Born effective charges, and
dielectric tensors. Excited states can be computed within the Time-Dependent
Density Functional Theory (for molecules), or within Many-Body Perturbation
Theory (the GW approximation). In addition to the main ABINIT code, different
utility programs are provided.
This package contains the executables needed to perform calculations (however,
pseudopotentials are not supplied). For a set of pseudopotentials, install
the abinit-data package.
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 |
trixie | 3.23.0-1 | all |
bookworm | 3.22.1-3 | all |
bullseye | 3.21.1-2 | all |
buster | 3.17.0-2 | all |
sid | 3.23.0-1 | all |
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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
Molecular Graphics and Modelling System
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Versions of package avogadro |
Release | Version | Architectures |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.97.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.2.0-4 | amd64,arm64,armhf,i386 |
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 |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
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License: DFSG free
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Avogadro is a molecular graphics and modelling system targeted at molecules
and biomolecules. It can visualize properties like molecular orbitals or
electrostatic potentials and features an intuitive molecular builder.
Features include:
- Molecular modeller with automatic force-field based geometry optimization
- Molecular Mechanics including constraints and conformer searches
- Visualization of molecular orbitals and general isosurfaces
- Visualization of vibrations and plotting of vibrational spectra
- Support for crystallographic unit cells
- Input generation for the Gaussian, GAMESS and MOLPRO quantum chemistry
packages
- Flexible plugin architecture and Python scripting
File formats Avogadro can read include PDB, XYZ, CML, CIF, Molden, as well as
Gaussian, GAMESS and MOLPRO output.
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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 |
bookworm-backports | 0.0.19-1~bpo12+1 | all |
trixie | 0.0.19-1 | all |
sid | 0.0.19-1 | all |
bullseye | 0.0.6-1 | all |
bookworm | 0.0.13-1 | 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
??? missing short description for package cadabra :-(
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Versions of package cadabra |
Release | Version | Architectures |
stretch | 1.46-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.46-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.46-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.46-5 | amd64,arm64,armhf,i386 |
jessie | 1.39-0.2 | amd64,armel,armhf,i386 |
Debtags of package cadabra: |
field | mathematics |
role | program |
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License: DFSG free
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cbflib-bin
utilities to manipulate CBF files
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Versions of package cbflib-bin |
Release | Version | Architectures |
jessie | 0.9.2.2-1 | amd64,armel,armhf,i386 |
bullseye | 0.9.6+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.9.5.18+dfsg1-1 | amd64,arm64,armhf,i386 |
trixie | 0.9.7+dfsg1-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.9.7+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.9.7+dfsg1-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 0.9.2.2-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
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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cif-linguist
transform CIF data among CIF formats and dialects
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Versions of package cif-linguist |
Release | Version | Architectures |
trixie | 0.4.2-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.4.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.4.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.4.2-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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The CIF API provides a standard C interface for reading, writing, and
manipulating Crystallographic Information Files (CIFs). It is targeted
in particular at CIF 2.0, but it provides support for CIF 1.1 and earlier
as well.
This package contains cif_linguist, an experimental program for converting
data between various versions of the CIF format.
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cod-tools
tools for manipulating CIF format files
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Versions of package cod-tools |
Release | Version | Architectures |
sid | 3.10.0+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.1.0+dfsg-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.7.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.10.0+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.3+dfsg-3 | amd64,arm64,armhf,i386 |
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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 |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
buster | 6.1-2 | amd64,arm64,armhf,i386 |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,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
Kiderakenteen katseluohjelma
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Versions of package drawxtl |
Release | Version | Architectures |
bookworm | 5.5-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.5-3 | amd64,arm64,armhf,i386 |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
Debtags of package drawxtl: |
interface | x11 |
role | program |
uitoolkit | glut |
x11 | application |
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License: DFSG free
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DRAWxtl lukee kiderakenteen peruskuvailun, joka sisältää alkeiskopin
parametrit, avaruusryhmät, atomikoordinaatit, termiset parametrit tai
Fourier-kartan. Ulostulo on geometrinen objekti, joka sisältää
monitahokkaan, tasot, vapaat elektroniparit, pallopinnat tai ellipsoidit,
sidokset, Fourier-isoviivat ja alkeiskopin rajat.
Ohjelma tuottaa neljä erityyppistä grafiikkaa:
- OpenGL-ikkunan välitöntä katselua varten
- POV-Ray julkaisukelpoisille piirroksille
- VRML (virtuaalitodellisuuden kuvauskieli) levittämiselle internetissä
- Postscript renderöinti OpenGL:stä, kun halutaan laadukas ulostulo, mutta
POV-Ray ei ole asennettuna.
Tiedostomuodot, joita DRAWxtl lukee ovat CIF, FDAT, FullProf (pcr), GSAS,
SCHAKAL,SHELX, DISCUS ja WIEN2k.
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etsf-io
Binääriset työkalut ETSF-tiedostojen tarkistamiseen, liittämiseen ja lukemiseen
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Versions of package etsf-io |
Release | Version | Architectures |
trixie | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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 |
buster | 1.0.4-4 | amd64,arm64,armhf,i386 |
bullseye | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,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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Euroopan Teoreettinen Spektroskopian Laitos (ETSF) on Eurooppalainen
verkosto, joka on omistettu tukemaan ja palvelemaan meneillään olevia
tutkimuksia yliopistollisissa, valtiollisissa ja teollisissa laboratorioissa.
ETSF on jaettu seitsemään runkolinjaan, joista jokainen vastaa tietystä
tieteellisestä alueesta:
- Optiikka ;
- Energianmenetysspektroskopia ;
- Kvanttisiirto ;
- Aikariippuva spektroskopia ;
- Photoemissiospektroskopia (elektronien vapautuminen kiinteästä
materiaalista) ;
- Värähtelyspektroskopia ;
- Röntgensädespektroskopia.
ETSF tarjoaa erilaisia kirjastoja, työkaluja ja ohjelmistoja suosituksiensa
ja standardisointinsa toteuttamiseen.
ETSF_IO on F90-rutiinikirjasto ETSF-tiedostomuodon lukemiseen ja
kirjoittamiseen. Tämä paketti sisältää käyttäjän työkalut seuraaviin
toimintoihin:
- tarkista tiedoston yhteensopivuus määrittelyihin;
- pura (poimi) dataa tiedostoista;
- yhdistä useita tiedostoja rinnakkaisista ajoista määrittelyjen mukaan.
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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 |
trixie | 1.08-14 | all |
bullseye | 1.08-12 | all |
bookworm | 1.08-14 | all |
jessie | 1.08-9 | all |
sid | 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 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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finalcif
editor for Crystallographic Information Format
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Versions of package finalcif |
Release | Version | Architectures |
bookworm | 113+dfsg-2 | all |
trixie | 137+dfsg-2 | all |
sid | 137+dfsg-2 | all |
upstream | 144 |
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License: DFSG free
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Finalcif is a full-featured CIF file editor to make editing and validation of
CIF files easy. It collects all the information from a work folder needed in
order to finalize a CIF file for publication. In any case, one can also import
a valid CIF file to complete the information. In ideal cases, it takes one
click to have a publication-ready file.
Essentially, one should have the corresponding CIF file for FinalCif in its
original 'work' folder, which contains all other files such as SAINT list
files, SADABS list file, SHELX list files, etc. that led to this CIF file.
Checking the final CIF file with the IUCr CheckCIF server is a one-click
problem in FinalCif. One gets a web and PDF report or just a local PLATON CIF
check for computers without internet.
FinalCif generates beautiful CIF reports in seconds for publication as MS Word
files (also compatible with Openoffice etc.). The report includes tables of
structure properties like R-values or atom parameters and a report text about
the experiment conditions.
The button "save cif file" saves the current file under 'name'-finalcif.cif.
FinalCif will never make changes to the original CIF file.
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fityk
general-purpose nonlinear curve fitting and data analysis
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Versions of package fityk |
Release | Version | Architectures |
buster | 1.3.1-3 | amd64,arm64,armhf,i386 |
stretch | 1.3.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.2.1-0.1 | amd64,armel,armhf,i386 |
bookworm | 1.3.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.3.1-6 | amd64,arm64,armel,armhf,i386,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 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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garlic
visualization program for biomolecules
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Versions of package garlic |
Release | Version | Architectures |
stretch | 1.6-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.6-3 | amd64,arm64,armhf,i386 |
bullseye | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.6-1.1 | amd64,armel,armhf,i386 |
Debtags of package garlic: |
field | biology, chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
|
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)
|
|
gdis
molecular and crystal model viewer
|
Versions of package gdis |
Release | Version | Architectures |
stretch | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 0.90-5 | amd64,arm64,armhf,i386 |
jessie | 0.90-5 | amd64,armel,armhf,i386 |
bullseye | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gdis: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
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)
|
|
ggobi
Data visualization system for high-dimensional data
|
Versions of package ggobi |
Release | Version | Architectures |
jessie | 2.1.11-1 | amd64,armel,armhf,i386 |
stretch | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.11-2 | amd64,arm64,armhf,i386 |
bullseye | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.1.12-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.1.12-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package ggobi: |
field | statistics |
role | program |
uitoolkit | gtk |
use | viewing |
works-with-format | xml |
|
License: DFSG free
|
GGobi is an open source visualization program for exploring
high-dimensional data. It provides highly dynamic and interactive
graphics such as tours, as well as familiar graphics such as the
scatterplot, barchart and parallel coordinates plots. Plots are
interactive and linked with brushing and identification.
See http://www.ggobi.org for more information.
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|
ghemical
GNOME molecular modelling environment
|
Versions of package ghemical |
Release | Version | Architectures |
bookworm | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.0-4 | amd64,arm64,armhf,i386 |
stretch | 3.0.0-2 | 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,ppc64el,s390x |
Debtags of package ghemical: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
Ghemical is a computational chemistry software package written in C++.
It has a graphical user interface and it supports both quantum-
mechanics (semi-empirical) models and molecular mechanics models.
Geometry optimization, molecular dynamics and a large set of
visualization tools using OpenGL are currently available.
Ghemical relies on external code to provide the quantum-mechanical
calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come
from the MOPAC7 package (Public Domain), and are included in the
package. The MPQC package is used to provide ab initio methods: the
methods based on Hartree-Fock theory are currently supported with
basis sets ranging from STO-3G to 6-31G**.
|
|
gnuplot
Command-line driven interactive plotting program.
|
Versions of package gnuplot |
Release | Version | Architectures |
buster | 5.2.6+dfsg1-1+deb10u1 | all |
trixie | 6.0.0+dfsg1-3 | all |
jessie | 4.6.6-2 | all |
sid | 6.0.0+dfsg1-3 | all |
stretch | 5.0.5+dfsg1-6+deb9u1 | all |
bookworm | 5.4.4+dfsg1-2 | all |
jessie-security | 4.6.6-2+deb8u1 | all |
bullseye | 5.4.1+dfsg1-1+deb11u1 | all |
upstream | 6.0.2-prerelease-test |
Debtags of package gnuplot: |
field | mathematics |
interface | commandline |
role | dummy, metapackage |
use | converting |
works-with | image, image:vector |
|
License: DFSG free
|
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
|
Versions of package gpaw |
Release | Version | Architectures |
stretch | 1.1.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 21.1.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.5.1-1 | amd64,arm64,armhf,i386 |
sid | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bookworm | 22.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
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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|
gperiodic
periodic table application
|
Versions of package gperiodic |
Release | Version | Architectures |
bullseye | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.0.10-7 | amd64,armel,armhf,i386 |
stretch | 2.0.10-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.3-1 | amd64,arm64,armhf,i386 |
sid | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gperiodic: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
GPeriodic is a small X/GTK+-based program which allows you to
browse through a periodic table of chemical elements, and view
somewhat detailed information on each of the elements.
118 elements are currently listed.
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grace
XY graphing and plotting tool
|
Versions of package grace |
Release | Version | Architectures |
jessie | 5.1.24-3 | amd64,armel,armhf,i386 |
sid | 5.1.25-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 5.1.25-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 5.1.25-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.1.25-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 5.1.25-6 | amd64,arm64,armhf,i386 |
stretch | 5.1.25-3 | 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 |
|
License: DFSG free
|
Grace is a point-and-click tool that allows the user to draw X-Y plots.
This is the program formerly known as Xmgr.
A few of its features are: User defined scaling, tick marks, labels,
symbols, line styles, colors, polynomial regression, splines, running
averages, DFT/FFT, cross/auto-correlation, batch mode for unattended
plotting, and hardcopy support for PostScript, FrameMaker and several image
formats.
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graphviz
rich set of graph drawing tools
|
Versions of package graphviz |
Release | Version | Architectures |
experimental | 12.2.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.42.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2.42.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.42.2-7+deb12u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.42.2-5+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster-security | 2.40.1-6+deb10u1 | amd64,arm64,armhf,i386 |
buster | 2.40.1-6+deb10u1 | amd64,arm64,armhf,i386 |
stretch-security | 2.38.0-17+deb9u1 | amd64,arm64,armel,armhf,i386 |
stretch | 2.38.0-17 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.38.0-7 | amd64,armel,armhf,i386 |
upstream | 12.2.1 |
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 |
|
License: DFSG free
|
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
|
Versions of package gsl-bin |
Release | Version | Architectures |
bullseye-security | 2.6+dfsg-2+deb11u1 | amd64,arm64,armhf,i386 |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
stretch | 2.3+dfsg-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.5+dfsg-6 | amd64,arm64,armhf,i386 |
buster-security | 2.5+dfsg-6+deb10u1 | amd64,arm64,armhf,i386 |
bullseye | 2.6+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.7.1+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm-proposed-updates | 2.7.1+dfsg-5+deb12u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.8+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.8+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gsl-bin: |
devel | lang:c |
field | mathematics |
interface | commandline |
role | program |
scope | utility |
suite | gnu |
|
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.
This package provides several example binaries.
URL: http://www.gnu.org/software/gsl/
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gwyddion
Scanning Probe Microscopy visualization and analysis tool
|
Versions of package gwyddion |
Release | Version | Architectures |
stretch | 2.47-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.38-2 | amd64,armel,armhf,i386 |
sid | 2.67-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 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 |
bullseye | 2.57-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.52-1 | amd64,arm64,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 |
|
License: DFSG free
|
Gwyddion is a modular program for Scanning Probe Microscopy (SPM) data
visualization and analysis. It is primarily intended for analysis of height
field data obtained by microscopy techniques like
- Atomic Force Microscopy (AFM),
- Magnetic Force Microscopy (MFM),
- Scanning Tunneling Microscopy (STM),
- Near-field Scanning Optical Microscopy (SNOM or NSOM)
and others. However, it can be used for arbitrary height field and
image analysis.
This package contains the main application and its modules. It also contains
a GNOME (and Xfce) thumbnailer which creates previews for all file types known
to Gwyddion.
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libblas3
Basic Linear Algebra Reference implementations, shared library
|
Versions of package libblas3 |
Release | Version | Architectures |
trixie | 3.12.0-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.9.0-3+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.11.0-2 | 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 | 1.2.20110419-10 | amd64,armel,armhf,i386 |
sid | 3.12.0-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 3.8.0-2 | amd64,arm64,armhf,i386 |
Debtags of package libblas3: |
role | shared-lib |
|
License: DFSG free
|
BLAS (Basic Linear Algebra Subroutines) is a set of efficient
routines for most of the basic vector and matrix operations.
They are widely used as the basis for other high quality linear
algebra software, for example lapack and linpack. This
implementation is the Fortran 77 reference implementation found
at netlib.
This package contains a shared version of the library.
Please cite:
E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen:
LAPACK Users' Guide
(1999)
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|
libgsl0ldbl
??? missing short description for package libgsl0ldbl :-(
|
Versions of package libgsl0ldbl |
Release | Version | Architectures |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
Debtags of package libgsl0ldbl: |
field | mathematics |
role | shared-lib |
suite | gnu |
works-with | software:running |
|
License: DFSG free
|
|
|
liblapack3
Library of linear algebra routines 3 - shared version
|
Versions of package liblapack3 |
Release | Version | Architectures |
buster | 3.8.0-2 | amd64,arm64,armhf,i386 |
sid | 3.12.0-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 3.5.0-4 | amd64,armel,armhf,i386 |
trixie | 3.12.0-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.11.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.9.0-3+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package liblapack3: |
role | shared-lib |
|
License: DFSG free
|
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.
Please cite:
E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen:
LAPACK Users' Guide
(1999)
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|
libssm-bin
macromolecular superposition library - binaries
|
Versions of package libssm-bin |
Release | Version | Architectures |
buster | 1.4.0-1 | amd64,arm64,armhf,i386 |
sid | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
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 |
jessie | 4.3.1-3.1 | amd64,armel,armhf,i386 |
sid | 4.8.2-4 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
trixie | 4.8.2-4 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bookworm | 4.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.7.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.5.0-1 | amd64,arm64,armhf,i386 |
stretch | 4.5.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package mayavi2: |
devel | examples, lang:python |
role | program |
use | viewing |
|
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
??? missing short description for package mpich :-(
|
Versions of package mpich |
Release | Version | Architectures |
buster | 3.3-3 | amd64,arm64,armhf,i386 |
bullseye | 3.4.1-5~deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.2.0-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 4.0.2-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.2-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.1-5 | amd64,armel,armhf,i386 |
sid | 4.2.1-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 4.3.0~rc1 |
Debtags of package mpich: |
admin | benchmarking, monitoring |
network | hiavailability, load-balancing, scanner |
scope | utility |
use | transmission |
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License: DFSG free
|
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mpqc
Massively Parallel Quantum Chemistry Program
|
Versions of package mpqc |
Release | Version | Architectures |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.3.1-19 | amd64,arm64,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 |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
Debtags of package mpqc: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
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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nco
Command-line operators to analyze netCDF files
|
Versions of package nco |
Release | Version | Architectures |
jessie | 4.4.2-1 | amd64,armel,armhf,i386 |
trixie | 5.2.9-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 5.2.9-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 4.6.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
stretch-backports | 4.7.9-1~bpo9+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 4.7.9-1 | amd64,arm64,armhf,i386 |
bullseye | 4.9.7-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.1.4-1+deb12u1 | 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
|
NCO is a suite of programs known as operators. The operators are stand-alone,
command-line programs executable in a POSIX shell. Operators take one or more
netCDF files as input, perform operations (e.g., averaging, hyperslabbing),
and produce a netCDF output file. NCO was originally designed to manipulate and
analyze climate data, though it works on any netCDF format datasets.
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ncview
X11 visual browser for NetCDF format files
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Versions of package ncview |
Release | Version | Architectures |
stretch | 2.1.7+ds-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.93g-1 | amd64,armel,armhf,i386 |
bookworm | 2.1.8+ds-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.1.8+ds-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.1.11+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.1.8+ds-3 | amd64,arm64,armhf,i386 |
trixie | 2.1.11+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package ncview: |
field | meteorology |
interface | x11 |
role | program |
uitoolkit | athena |
use | viewing |
x11 | application |
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License: DFSG free
|
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 |
trixie | 4.9.2-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 4.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.7.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 4.4.1.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 4.6.2-1 | amd64,arm64,armhf,i386 |
sid | 4.9.2-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
experimental | 4.9.3~rc2-1~exp1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 4.9.3~rc2 |
Debtags of package netcdf-bin: |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
|
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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nexus-tools
NeXus scientific data file format - applications
|
Versions of package nexus-tools |
Release | Version | Architectures |
jessie | 4.3.2-svn1921-2 | amd64,armel,armhf,i386 |
bookworm | 4.4.3-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.4.3-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 4.4.3-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 4.4.3-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
|
NeXus is a common data format for neutron, X-ray, and muon science. It
is being developed as an international standard by scientists and
programmers representing major scientific facilities in Europe, Asia,
Australia, and North America in order to facilitate greater cooperation
in the analysis and visualization of neutron, X-ray, and muon data.
This is the package containing some applications for reading and writing
NeXus files.
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octave
GNU Octave language for numerical computations
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Versions of package octave |
Release | Version | Architectures |
stretch | 4.0.3-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 6.2.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 7.3.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch-backports | 4.4.0-3~bpo9+1 | s390x |
stretch-backports | 4.4.1-4~bpo9+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el |
buster | 4.4.1-5 | amd64,arm64,armhf,i386 |
sid | 9.2.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster-backports | 5.2.0-3~bpo10+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 9.2.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 3.8.2-4 | amd64,armel,armhf,i386 |
upstream | 9.3.0 |
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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openkim-models
Models and model-drivers for KIM-API
|
Versions of package openkim-models |
Release | Version | Architectures |
bookworm | 2021.01.28-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2021.01.28-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2021.01.28-2.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2021.01.28-2.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster-backports | 2021.01.28-2~bpo10+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
The KIM API is an Application Programming Interface for atomistic simulations.
The API provides a standard for exchanging information between atomistic
simulation codes (molecular dynamics, molecular statics, lattice dynamics,
Monte Carlo, etc.) and interatomic models (potentials or force fields).
It also includes a set of library routines for using the API with
bindings for:
FORTRAN 77, Fortran 90/95, Fortran 2003
C, C++
Atomistic simulation codes that support the KIM API work seamlessly with the
KIM-compliant interatomic models (KIM Models) distributed on this website.
The interface is computationally efficient and often requires relatively minor
changes to existing codes.
This package contains models and model-drivers for KIM-API
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openmpi-bin
high performance message passing library -- binaries
|
Versions of package openmpi-bin |
Release | Version | Architectures |
bookworm | 4.1.4-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 2.0.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.1.3-11 | amd64,arm64,armhf,i386 |
jessie | 1.6.5-9.1+deb8u1 | amd64,armel,armhf,i386 |
sid | 5.0.6-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
trixie | 5.0.6-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bullseye | 4.1.0-10 | 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 |
|
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
|
Versions of package openmx |
Release | Version | Architectures |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armhf,i386 |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package openmx: |
field | chemistry, physics |
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License: DFSG free
|
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
|
Versions of package psi3 |
Release | Version | Architectures |
buster | 3.4.0-6 | amd64,arm64,armhf,i386 |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,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 |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package psi3: |
field | chemistry, physics |
interface | commandline |
role | program |
science | calculation |
scope | suite |
use | calculating |
|
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 |
jessie | 0.8.0+dfsg.1-1 | all |
bullseye | 1.0.1-6 | all |
trixie | 1.2.2-3 | all |
stretch | 0.9.5+dfsg-2 | all |
bookworm | 1.1.0-1 | all |
sid | 1.2.2-3 | all |
buster | 0.9.11+dfsg-2 | all |
upstream | 1.3.2 |
|
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.
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python3-scipy
scientific tools for Python 3
|
Versions of package python3-scipy |
Release | Version | Architectures |
buster | 1.1.0-7 | amd64,arm64,armhf,i386 |
jessie | 0.14.0-2 | amd64,armel,armhf,i386 |
sid | 1.14.1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 0.18.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.10.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.14.1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.6.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 1.15.0~rc1 |
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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 |
bookworm | 1.11.1-1 | all |
trixie | 1.13.3-1 | all |
sid | 1.13.3-1 | all |
bullseye | 1.7.1-3 | 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.
The package is enhanced by the following packages:
texmacs-bin
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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 |
buster | 0.9.2-8 | amd64,arm64,armhf,i386 |
jessie | 0.9.2-5 | amd64,armel,armhf,i386 |
sid | 0.9.2-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.9.2-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.9.2-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.9.2-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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 |
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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.
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quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
|
Versions of package quantum-espresso |
Release | Version | Architectures |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 6.3-4 | amd64,arm64,armhf,i386 |
bullseye | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,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)
|
|
sasview
Small Angle Scattering Analysis suite
|
Versions of package sasview |
Release | Version | Architectures |
buster | 4.2.1-1 | all |
sid | 5.0.6-5 | all |
trixie | 5.0.6-5 | all |
bullseye | 5.0.3-3 | all |
bookworm | 5.0.5-5 | all |
experimental | 5.0.5-2 | all |
upstream | 6.0.0 |
|
License: DFSG free
|
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.
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.
This package installs the sasview executable script.
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science-numericalcomputation
Debian Science Numerical Computation packages
|
Versions of package science-numericalcomputation |
Release | Version | Architectures |
buster | 1.10 | all |
stretch | 1.7 | all |
trixie | 1.14.7 | all |
sid | 1.14.7 | all |
bookworm | 1.14.5 | all |
jessie | 1.4 | all |
bullseye | 1.14.2 | all |
Debtags of package science-numericalcomputation: |
devel | lang:lisp |
role | metapackage, shared-lib |
|
License: DFSG free
|
This metapackage will install Debian Science packages useful for
numerical computation. The packages provide an array oriented
calculation and visualisation system for scientific computing and
data analysis. These packages are similar to commercial systems such
as Matlab and IDL.
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scilab
Scientific software package for numerical computations
|
Versions of package scilab |
Release | Version | Architectures |
bookworm | 6.1.1+dfsg2-6 | all |
sid | 2024.1.0+dfsg-6 | all |
stretch | 5.5.2-4 | all |
bullseye | 6.1.0+dfsg1-7 | all |
buster | 6.0.1-10+deb10u1 | all |
stretch-security | 5.5.2-4+deb9u1 | all |
jessie | 5.5.1-7 | all |
trixie | 2024.1.0+dfsg-6 | all |
upstream | 2025.0.0 |
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 |
|
License: DFSG free
|
Scilab is a matrix-based scientific software package.
Scilab contains hundreds of built-in mathematical functions, rich
data structures (including polynomials, rationals, linear systems, lists,
etc...) and comes with a number of specific toolboxes for control, signal
processing, ...
This package also provides Xcos, a graphical editor to design hybrid
dynamical systems models. Models can be designed, loaded, saved, compiled and
simulated.
Stable and efficient solution for industrial and academics needs, Xcos
provides functionalities for modeling of mechanical systems (automotive,
aeronautics...), hydraulic circuits (dam, pipe modeling...), control systems,
etc. Modelica capabilities are also provided.
For a minimum version of scilab, install package "scilab-cli".
The package is enhanced by the following packages:
texmacs-bin
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udav
library for scientific graphs (window interface)
|
Versions of package udav |
Release | Version | Architectures |
bookworm | 8.0.1-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.4.4-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.2.2.1-3 | amd64,armel,armhf,i386 |
sid | 8.0.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.3.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.4.2.1-5 | amd64,arm64,armhf,i386 |
Debtags of package udav: |
field | mathematics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | qt |
x11 | application |
|
License: DFSG free
|
A free cross-platform library of fast C++ routines for plotting data in up
to 3 dimensions. It can export plots to bitmaps and vector EPS, SVG, IDTF
files. There are simple window interfaces based on GLUT, FLTK and/or Qt.
MathGL can also be used in the console. There are interfaces to a set of
languages, such as, C, Fortran, Pascal, Forth, Python, Octave.
This package contains the udav window environment based on mathgl.
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v-sim
Visualize atomic structures
|
Versions of package v-sim |
Release | Version | Architectures |
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 |
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 |
Debtags of package v-sim: |
field | chemistry, physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | viewing |
x11 | application |
|
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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voronota
Voronoi diagram-based tool to find atom contacts
|
Versions of package voronota |
Release | Version | Architectures |
sid | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.22.3149-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.19.2352-1 | amd64,arm64,armhf,i386 |
upstream | 1.27.3834 |
|
License: DFSG free
|
The analysis of macromolecular structures often requires a comprehensive
definition of atomic neighborhoods. Such a definition can be based on the
Voronoi diagram of balls, where each ball represents an atom of some van
der Waals radius. Voronota is a software tool for finding all the
vertices of the Voronoi diagram of balls. Such vertices correspond to the
centers of the empty tangent spheres defined by quadruples of balls.
Voronota is especially suitable for processing three-dimensional
structures of biological macromolecules such as proteins and RNA.
Since version 1.2 Voronota also uses the Voronoi vertices to construct
inter-atom contact surfaces and solvent accessible surfaces. Voronota
provides tools to query contacts, generate contacts graphics, compare
contacts and evaluate quality of protein structural models using
contacts.
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|
Official Debian packages with lower relevance
axiom
General purpose computer algebra system: main binary and modules
|
Versions of package axiom |
Release | Version | Architectures |
trixie | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 20170501-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 20140801-12 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 20140801-6 | amd64,armel,armhf,i386 |
buster | 20170501-4 | amd64,arm64,armhf,i386 |
bookworm | 20170501-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package axiom: |
devel | compiler, interpreter |
field | mathematics |
interface | text-mode |
role | program |
scope | utility |
|
License: DFSG free
|
Axiom is useful for
research and development of mathematical algorithms. It defines a
strongly typed, mathematically correct type hierarchy. It has a
programming language and a built-in compiler.
Axiom has been in development since 1973 and was sold as a
commercial product. It has been released as free software.
Efforts are underway to extend this software to (a) develop a
better user interface (b) make it useful as a teaching tool
(c) develop an algebra server protocol (d) integrate additional
mathematics (e) rebuild the algebra in a literate programming style
(f) integrate logic programming (g) develop an Axiom Journal with
refereed submissions.
This package contains the main program binary and all precompiled
algebra and autoloadable modules.
The package is enhanced by the following packages:
texmacs-bin
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|
dx
OpenDX (IBM Visualization Data Explorer) - main package
|
Versions of package dx |
Release | Version | Architectures |
stretch | 4.4.4-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 4.4.4-15 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.4.4-18 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 4.4.4-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.4.4-12 | amd64,arm64,armhf,i386 |
sid | 4.4.4-18 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 4.4.4-7 | amd64,armel,armhf,i386 |
Debtags of package dx: |
interface | x11 |
role | program |
scope | utility |
uitoolkit | motif |
use | viewing |
works-with | image |
x11 | application |
|
License: DFSG free
|
Data Explorer is a system of tools and user interfaces for visualizing data.
In general terms the visualization of data can be considered a 3-stage
process:
1. Describing and importing data
2. Processing the data through a visualization program
3. Presenting the resulting image.
This is the main package.
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|
dx-doc
OpenDX (IBM Visualization Data Explorer) - documentation
|
Versions of package dx-doc |
Release | Version | Architectures |
stretch | 4.4.4-9 | all |
jessie | 4.4.4-7 | all |
sid | 4.4.4-18 | all |
trixie | 4.4.4-18 | all |
bookworm | 4.4.4-15 | all |
bullseye | 4.4.4-13 | all |
buster | 4.4.4-12 | all |
Debtags of package dx-doc: |
made-of | html |
role | documentation |
uitoolkit | motif |
use | viewing |
works-with | image |
|
License: DFSG free
|
Data Explorer is a system of tools and user interfaces for visualizing data.
In general terms the visualization of data can be considered a 3-stage
process:
1. Describing and importing data
2. Processing the data through a visualization program
3. Presenting the resulting image.
This is the documentation package. It includes online help and html
documentation.
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dxsamples
Sample programs for the OpenDX Data Explorer
|
Versions of package dxsamples |
Release | Version | Architectures |
stretch | 4.4.0-3 | all |
sid | 4.4.0-5 | all |
trixie | 4.4.0-5 | all |
bookworm | 4.4.0-5 | all |
bullseye | 4.4.0-5 | all |
buster | 4.4.0-4 | all |
jessie | 4.4.0-1 | all |
Debtags of package dxsamples: |
devel | examples |
interface | commandline |
role | documentation, program |
scope | utility |
use | viewing |
works-with | image |
|
License: DFSG free
|
This package contains examples of scripts and networks for the OpenDX
Data Explorer. They are referenced in the OpenDX tutorial, but can also
be used stand-alone to browse and investigate.
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feel++-apps
??? missing short description for package feel++-apps :-(
|
Versions of package feel++-apps |
Release | Version | Architectures |
jessie | 0.99.0-final.1-1 | amd64,i386 |
|
License: DFSG free
|
|
|
gpiv
??? missing short description for package gpiv :-(
|
Versions of package gpiv |
Release | Version | Architectures |
jessie | 0.6.1-2.3 | amd64,armel,armhf,i386 |
Debtags of package gpiv: |
uitoolkit | gtk |
|
License: DFSG free
|
|
|
gpivtools
??? missing short description for package gpivtools :-(
|
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 |
|
License: DFSG free
|
|
|
hdf5-helpers
|
Versions of package hdf5-helpers |
Release | Version | Architectures |
buster-security | 1.10.4+repack-10+deb10u1 | amd64,arm64,armhf,i386 |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 1.14.5+repack-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.10.6+repack-4+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.10.8+repack1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.10.10+repack-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
buster | 1.10.4+repack-10 | amd64,arm64,armhf,i386 |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
|
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.
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|
hdf5-tools
|
Versions of package hdf5-tools |
Release | Version | Architectures |
sid | 1.14.5+repack-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.10.4+repack-10 | amd64,arm64,armhf,i386 |
bullseye | 1.10.6+repack-4+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
bookworm | 1.10.8+repack1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster-security | 1.10.4+repack-10+deb10u1 | amd64,arm64,armhf,i386 |
trixie | 1.10.10+repack-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
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.
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libgraphviz-perl
Perl interface to the GraphViz graphing tool
|
Versions of package libgraphviz-perl |
Release | Version | Architectures |
stretch | 2.22-1 | all |
trixie | 2.24-1 | all |
sid | 2.24-1 | all |
bookworm | 2.24-1 | all |
buster | 2.22-1 | all |
bullseye | 2.24-1 | all |
jessie | 2.16-1 | all |
upstream | 2.26 |
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/).
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maxima
Computer algebra system -- base system
|
Versions of package maxima |
Release | Version | Architectures |
trixie | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 5.38.1-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 5.34.1-2 | amd64,armel,armhf,i386 |
buster | 5.42.1-1 | amd64,arm64,armhf,i386 |
bullseye | 5.44.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.46.0-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package maxima: |
field | mathematics |
role | program |
|
License: DFSG free
|
Maxima is a fully symbolic computation program. It is full featured
doing symbolic manipulation of polynomials, matrices, rational
functions, integration, Todd-coxeter methods for finite group
analysis, graphing, multiple precision floating point computation.
It has a symbolic source level debugger for maxima code. Maxima is
based on the original Macsyma developed at MIT in the 1970s. It is
quite reliable, and has good garbage collection, and no memory leaks.
It comes with hundreds of self tests.
This package contains the main executables and base system files.
The package is enhanced by the following packages:
texmacs-bin
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|
mpich-doc
??? missing short description for package mpich-doc :-(
|
Versions of package mpich-doc |
Release | Version | Architectures |
bullseye | 3.4.1-5~deb11u1 | all |
trixie | 4.2.0-14 | all |
sid | 4.2.1-4 | all |
buster | 3.3-3 | all |
stretch | 3.2-7 | all |
bookworm | 4.0.2-3 | all |
jessie | 3.1-5 | all |
upstream | 4.3.0~rc1 |
Debtags of package mpich-doc: |
network | hiavailability, load-balancing, service |
role | documentation |
works-with | network-traffic |
|
License: DFSG free
|
|
|
netcdf-doc
|
Versions of package netcdf-doc |
Release | Version | Architectures |
trixie | 4.9.2-7 | all |
stretch | 4.4.1.1-2 | all |
sid | 4.9.2-7 | all |
jessie | 4.1.3-7.2 | all |
bookworm | 4.9.0-3 | all |
experimental | 4.9.3~rc2-1~exp1 | all |
bullseye | 4.7.4-1 | all |
buster | 4.6.2-1 | all |
upstream | 4.9.3~rc2 |
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 |
sid | 5.0.6-3 | all |
bookworm | 4.1.4-3 | all |
bullseye | 4.1.0-10 | all |
trixie | 5.0.6-3 | all |
sid | 5.0.5-6 | all |
buster | 3.1.3-11 | all |
stretch | 2.0.2-2 | all |
jessie | 1.6.5-9.1+deb8u1 | 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.
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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 |
bookworm-backports | 5.8.7+dfsg-2~bpo12+1 | all |
bookworm | 5.8.0+dfsg-2 | 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 |
stretch | 5.1.3+dfsg-1 | all |
sid | 5.9.3+dfsg-1 | all |
trixie | 5.9.3+dfsg-1 | 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-pygraphviz
Python interface to the Graphviz graph layout and visualization package (Python 3)
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Versions of package python3-pygraphviz |
Release | Version | Architectures |
trixie | 1.14-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.7-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.14-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 1.4~rc1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.7-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.5-1 | amd64,arm64,armhf,i386 |
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License: DFSG free
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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.
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qtiplot
data analysis and scientific plotting
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Versions of package qtiplot |
Release | Version | Architectures |
buster | 0.9.8.9-18 | amd64,arm64,armhf,i386 |
jessie | 0.9.8.9-9 | amd64,armel,armhf,i386 |
stretch | 0.9.8.9-15 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package qtiplot: |
interface | x11 |
role | program |
uitoolkit | qt |
x11 | application |
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License: DFSG free
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Qtiplot is a fully fledged plotting software similar to the OriginLab
Origin software (See http://www.originlab.com for more information
about Origin).
It can make two and three dimensional plots of publication quality,
both from datasets and functions. It can do non-linear fitting and
multi-peak fitting.
Some Features:
- Cross platform: works natively on Windows, Mac OS X and Linux/Unix
systems
- Fully Python scriptable
- OpenGL based 3D plotting
- Publication quality plots and easy export to various image formats
(EMF, EPS, PS, PDF, SVG, BMP, JPG, PNG, TIFF, etc ...)
- Easy integration with LaTeX typesetting system
- Powerful and versatile spreadsheets with column-logic calculations
and easy import/export of multiple files
- One-click access to extensive built-in data analysis routines
- Advanced statistical analysis: Student's t-Test, ANOVA, chi-square
test for variance, normality test (Shapiro-Wilk)
- Linear and nonlinear curve fitting with weighting and estimation
of statistical errors of the fit-parameters
- Multi-peak fitting
- Image analysis tools
- Templates support: all settings for plots, tables and matrices can
be saved and restored later on for a fast editing process
- Project files based on folders, a powerful project explorer with
built-in drag and drop and searching facilities
- Full import of Excel workbooks and Open Document Format
spreadsheets, dBase, SQLite and Microsoft Access databases
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scidavis
??? missing short description for package scidavis :-(
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Versions of package scidavis |
Release | Version | Architectures |
stretch | 1.D13-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package scidavis: |
interface | x11 |
role | program |
scope | application |
uitoolkit | qt |
use | learning, viewing |
x11 | application |
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License: DFSG free
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science-mathematics
Debian Science Mathematics packages
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Versions of package science-mathematics |
Release | Version | Architectures |
bookworm | 1.14.5 | all |
jessie | 1.4 | all |
stretch | 1.7 | all |
buster | 1.10 | all |
trixie | 1.14.7 | all |
bullseye | 1.14.2 | all |
sid | 1.14.7 | all |
Debtags of package science-mathematics: |
field | mathematics |
role | metapackage |
suite | debian |
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License: DFSG free
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This metapackage will install Debian Science packages related to
Mathematics. You might also be interested in the field::mathematics
debtag and, depending on your focus, in the education-mathematics
metapackage.
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science-statistics
Debian Science Statistics packages
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Versions of package science-statistics |
Release | Version | Architectures |
jessie | 1.4 | all |
stretch | 1.7 | all |
buster | 1.10 | all |
bookworm | 1.14.5 | all |
sid | 1.14.7 | all |
trixie | 1.14.7 | all |
bullseye | 1.14.2 | all |
Debtags of package science-statistics: |
role | metapackage |
suite | debian |
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License: DFSG free
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This metapackage is part of the Debian Pure Blend "Debian Science"
and installs packages related to statistics. This task is a general
task which might be useful for any scientific work. It depends from
a lot of R packages as well as from other tools which are useful to
do statistics. Moreover the Science Mathematics task is suggested
to optionally install all mathematics related software.
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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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Unofficial packages built by somebody else
octaviz
3D visualization system for Octave
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License: unknown
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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)
All-electron full-potential electronic-structure code
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License: GPL
Debian package not available
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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).
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No known packages available
ape
Atomic pseudopotential generator
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License: GPL
Debian package not available
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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
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License: GPL
Debian package not available
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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
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License: GPL
Debian package not available
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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
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License: GPL
Debian package not available
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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
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License: LGPL
Debian package not available
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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
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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.
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
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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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