Debian Science Project
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

Debian Science Nanoscale physics packages

Official Debian packages with high relevance

Abinit
전자 구조 계산을 위한 패키지
Versions of package abinit
ReleaseVersionArchitectures
sid8.10.2-1mips64el
stretch8.0.8-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster8.8.4-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid8.10.2-2amd64,arm64,armel,armhf,i386,mipsel,ppc64el,s390x
squeeze5.3.4.dfsg-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy5.3.4.dfsg-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie7.8.2-2amd64,armel,armhf,i386
Debtags of package abinit:
fieldchemistry, physics
roleprogram
Popcon: 18 users (19 upd.)*
Versions and Archs
License: DFSG free
Git

ABINIT는 메인 프로그램이 퍼텐션의 슈우도 및 평면파 기저를 사용해서 밀도 함 수 이론 (Density Functional Theory (DFT))내에서 전자와 핵 (분자 및 주기적 고체)으로 구성된 시스템의 전체 에너지, 전하 밀도, 전자 구조를 찾을 수 있게 해주는 패키지입니다.

ABINIT는 또한 DFT 힘과 압력에 따라 지오메트리를 최적화하거나, 또는 이러한 힘들을 사용하여 분자동역학적 모의실험을 수행하거나, 또는 동적 매트릭스, Born 유효 전하, 및 유전체 텐서를 생성하는 옵션을 포함합니다. 여기 상태는 시간 종 속 밀도 함수 이론 (또는 분자) 또는 다체 섭동론 (GW 근사법)내에서 계산될 수 있습니다. 주요 ABINIT 코드외에도 여러 유틸리티 프로그램이 제공됩니다.

이 패키지는 계산 수행에 필요한 실행 파일들을 포함합니다 (단, 퍼텐션의 슈우 도는 제공되지 않습니다). 퍼텐션의 슈우도 세트를 위해 abinit-data 패키지를 설치하십시오.

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)
Ase
Atomic Simulation Environment
Versions of package ase
ReleaseVersionArchitectures
sid3.18.1-1all
bullseye3.18.1-1all
buster3.17.0-2all
Popcon: 13 users (17 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Please cite: S. R. Bahn and K. W. Jacobsen: An object-oriented scripting interface to a legacy electronic structure code. (2002)
Avogadro
분자 그래픽 및 모델링 시스템
Versions of package avogadro
ReleaseVersionArchitectures
squeeze1.0.1-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
buster1.2.0-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch1.2.0-1+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.0.3-10.1amd64,armel,armhf,i386
wheezy1.0.3-5amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package avogadro:
fieldchemistry
roleprogram
uitoolkitqt
useviewing
Popcon: 98 users (42 upd.)*
Versions and Archs
License: DFSG free
Git

Avogadro는 분자 및 생체분자를 대상으로 하는 분자 그래픽 및 모델링 시스템입 니다. 분자 궤도 및 정전기 전위와 같은 특성을 시각화할 수 있으며 직관적인 분 자 빌더를 특징으로 합니다.

특징은 아래와 같습니다:

  • 자동 force-field 기반에 지오메트리 최적화 기능을 갖춘 분자 모델러
  • 제약 조건 및 이형태체 검색을 포함하는 분자 역학
  • 분자 궤도 및 일반 등밀도면 시각화
  • 진동의 시각화 및 진동 스펙트럼 플로팅
  • 결정학상의 단위 세포 지원
  • Gaussian, GAMESS 및 MOLPRO 양자 화학 패키지를 위한 입력 생성
  • 유연한 플러그인 아키텍쳐 및 파이썬 스크립팅

Avogadro가 읽을 수 있는 파일 형식은 PDB, XYZ, CML, CIF, Molden 및 Gaussian, GAMESS, MOLPRO 출력입니다.

Please cite: Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek and Geoffrey R Hutchison: Avogadro: An advanced semantic chemical editor, visualization, and analysis platform. (eprint) J. Cheminf. 4:17 (2012)
Registry entries: Bio.Tools  SciCrunch  OMICtools 
Other screenshots of package avogadro
VersionURL
0.8.1-5https://screenshots.debian.net/screenshots/000/001/732/large.png
Screenshots of package avogadro
Binoculars
Surface X-ray diffraction 2D detector data reduction
Versions of package binoculars
ReleaseVersionArchitectures
buster0.0.4-1all
bullseye0.0.4-1all
sid0.0.4-1all
Popcon: 3 users (1 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Cadabra
field-theory motivated computer algebra system
Versions of package cadabra
ReleaseVersionArchitectures
stretch1.46-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze1.25-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.29-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
sid1.46-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie1.39-0.2amd64,armel,armhf,i386
buster1.46-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.46-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package cadabra:
fieldmathematics
roleprogram
Popcon: 18 users (9 upd.)*
Versions and Archs
License: DFSG free
Git

Cadabra is a computer algebra system designed specifically for the solution of problems encountered in field theory. It has extensive functionality for tensor polynomial simplification including multi-term symmetries, fermions and anti-commuting variables, Clifford algebras and Fierz transformations, implicit coordinate dependence, multiple index types and many more. The input format is a subset of TeX.

Cbflib-bin
utilities to manipulate CBF files
Versions of package cbflib-bin
ReleaseVersionArchitectures
bullseye0.9.5.18+dfsg1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze0.7.9.1-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.7.9.1-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster0.9.5.18+dfsg1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch0.9.2.2-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie0.9.2.2-1amd64,armel,armhf,i386
sid0.9.5.18+dfsg1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream0.9.6
Debtags of package cbflib-bin:
roleprogram
Popcon: 4 users (5 upd.)*
Newer upstream!
License: DFSG free
Git

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.

Cod-tools
tools for manipulating CIF format files
Versions of package cod-tools
ReleaseVersionArchitectures
buster2.3+dfsg-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.4+dfsg-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid2.4+dfsg-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Popcon: 3 users (5 upd.)*
Versions and Archs
License: DFSG free
Git

cod-tools is a set of Perl modules and command line tools for manipulating Crystallographic Information Format (CIF) v1.1 and v2.0 files.

Please cite: Saulius Gražulis, Andrius Merkys, Antanas Vaitkus and Mykolas Okulič-Kazarinas: Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography 48:85-91 (2015)
Cp2k
Ab Initio Molecular Dynamics
Versions of package cp2k
ReleaseVersionArchitectures
stretch4.1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.5.1-3amd64,armel,armhf,i386
sid6.1-2mipsel
wheezy2.2.426-8amd64,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
bullseye6.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid6.1-3amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x
buster6.1-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Popcon: 18 users (17 upd.)*
Versions and Archs
License: DFSG free
Git

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)

Mixed quantum-classical (QM/MM) simulations:

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

Further Features include:

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

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

Drawxtl
크리스탈 구조 뷰어
Versions of package drawxtl
ReleaseVersionArchitectures
buster5.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid5.5-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye5.5-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch5.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie5.5-3amd64,armel,armhf,i386
wheezy5.5-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze5.4+dfsg-5amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package drawxtl:
interfacex11
roleprogram
uitoolkitglut
x11application
Popcon: 21 users (14 upd.)*
Versions and Archs
License: DFSG free
Svn

DRAWxtl은 단위 셀 파라미터, 공간 그룹, 원자 좌표, 온도 매개 변수 또는 푸리 에 맵을 포함하는 크리스탈 구조의 기본적인 설명을 읽고, 다면체, 평면, 고립 전자쌍 콘, 구 또는 타원체, 결합, iso-surface 푸리에 윤곽, 및 단위 셀 경계를 포함하는 기하학적 객체를 출력합니다.

네개의 그래픽 형식을 만듭니다:

  • 바로 볼 수 있는 OpenGL 윈도우
  • 출판물 품질의 그림을 위한 비전 레이 추적기의 지속성 (Persistence of Vision Ray Tracer/POV-RAY) 장면 언어
  • 인터넷을 통해 제공되는 가상 현실 모델링 언어 (Virtual Reality Modeling Language/VRML)
  • 고품질 출력을 원하지만 POV-RAY는 설치되지 않은 사람들을 위한 OpenGL 윈도우의 포스트스크립트 랜더링.

파일 형식 DRAWxtl은 CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL, SHELX, DISCUS, WIEN2k들을 읽을 수 있습니다.

Screenshots of package drawxtl
Etsf-io
Binary tools to check, merge and read ETSF files
Versions of package etsf-io
ReleaseVersionArchitectures
bullseye1.0.4-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze1.0.3-2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.0.3-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie1.0.3-4amd64,armel,armhf,i386
stretch1.0.4-1.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster1.0.4-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid1.0.4-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Popcon: 11 users (6 upd.)*
Versions and Archs
License: DFSG free
Git

The European Theoretical Spectroscopy Facility (ETSF) is a European network dedicated to providing support and services for ongoing research in academic, government and industrial laboratories.

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

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

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

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

  • check file conformance to the specifications;
  • extract data from files;
  • merge multiple files from parallel runs, as specified in the specifications.
Extrema
powerful visualization and data analysis tool
Maintainer: Christine Spang
Versions of package extrema
ReleaseVersionArchitectures
wheezy4.4.5.dfsg-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze4.4.4.dfsg-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package extrema:
fieldastronomy, physics
interfacex11
roleprogram
uitoolkitgtk, wxwidgets
useanalysing, viewing
works-withimage:raster
x11application
Popcon: 5 users (0 upd.)*
Versions and Archs
License: DFSG free
Git

Extrema is a mature and robust data analysis application, originally developed at the TRIUMF particle physics laboratory. It is designed to be of great practical use to researchers and aims to be both powerful and easy to use.

Extrema features a rich graphical user interface, as well as an intuitive command language. It provides well-documented tools for both 2D and 3D graphing, data reduction and analysis, and data input/output.

Feynmf
파인먼 다이어그램을 만들기 위한 LaTeX 매크로 집합
Maintainer: Thorsten Alteholz
Versions of package feynmf
ReleaseVersionArchitectures
stretch1.08-10all
buster1.08-11all
squeeze1.08-6all
sid1.08-11all
bullseye1.08-11all
wheezy1.08-8all
jessie1.08-9all
Debtags of package feynmf:
fieldphysics
made-oftex
works-withtext
works-with-formattex
Popcon: 333 users (332 upd.)*
Versions and Archs
License: DFSG free
Git

FeynMF는 전문가급의 파인먼 다이어그램과 원자 입자의 근본적 상호작용을 묘사하는 그림을 쉽게 그릴수 있도록 하는 LaTeX 패키지입니다. 다이어그램은 메타폰트 또는 메타포스트 프로그램중 어느 것을 사용해도 만들 수 있습니다. FeynMF은 수동 개입할 필요없이 그래프의 구조에서 만족스런 대부분의 다이어그램을 배치합니다. 그럼에도 불구하고 메타글꼴 또는 메타포스트의 기능 모두는 더 애매한 경우에 사용할 수 있습니다.

FeynMF의 메타포스트 기반의 버젼을 사용하기 위해서는 texlive-metapos 패키지가 필요할 것임을 기억하십시요.

Fityk
general-purpose nonlinear curve fitting and data analysis
Versions of package fityk
ReleaseVersionArchitectures
jessie1.2.1-0.1amd64,armel,armhf,i386
wheezy0.9.8-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
stretch1.3.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster1.3.1-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.3.1-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.3.1-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze0.9.3-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package fityk:
fieldchemistry, physics
interfacex11
roleprogram
sciencecalculation, modelling, plotting
scopeutility
uitoolkitncurses, wxwidgets
x11application
Popcon: 28 users (40 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Please cite: M. Wojdyr: Fityk: a general-purpose peak fitting program. (eprint) J. Appl. Cryst. 43(5):1126-1128 (2010)
Garlic
visualization program for biomolecules
Versions of package garlic
ReleaseVersionArchitectures
squeeze1.6-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.6-1.1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie1.6-1.1amd64,armel,armhf,i386
stretch1.6-1.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster1.6-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.6-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.6-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package garlic:
fieldbiology, chemistry
interfacex11
roleprogram
scopeutility
uitoolkitxlib
useviewing
x11application
Popcon: 18 users (23 upd.)*
Versions and Archs
License: DFSG free
Git

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)
Registry entries: Bio.Tools  OMICtools 
Gdis
molecular and crystal model viewer
Versions of package gdis
ReleaseVersionArchitectures
bullseye0.90-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze0.90-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.90-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.90-5amd64,armel,armhf,i386
stretch0.90-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster0.90-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid0.90-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package gdis:
fieldchemistry
interface3d, x11
roleprogram
uitoolkitgtk
useediting, learning, viewing
works-with3dmodel
x11application
Popcon: 23 users (22 upd.)*
Versions and Archs
License: DFSG free
Svn

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)
Screenshots of package gdis
Ggobi
고차원 데이타를 위한 데이타 시각화 시스템
Maintainer: Dirk Eddelbuettel
Versions of package ggobi
ReleaseVersionArchitectures
stretch2.1.11-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster2.1.11-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.1.11-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy2.1.10-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
sid2.1.11-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze2.1.9~20091212-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
jessie2.1.11-1amd64,armel,armhf,i386
Debtags of package ggobi:
fieldstatistics
roleprogram
uitoolkitgtk
useviewing
works-with-formatxml
Popcon: 45 users (21 upd.)*
Versions and Archs
License: DFSG free

GGobi는 고차원 데이타 탐색을 위한 오픈소스 시각화 프로그램입니다. 산포도, 막대그래프, 평행좌표 그림과 같은 익숙한 그래픽뿐만 아니라 투어같은 매우 동 적이며 인터렉티브한 그래픽을 제공합니다. 그림은 인터렉티브하며 브러싱 및 증 명서와 연결됩니다.

자세한 정보는 아래 주소에서 확인할 수 있습니다. http://www.ggobi.org

Ghemical
그놈 분자 모델링 환경
Versions of package ghemical
ReleaseVersionArchitectures
bullseye3.0.0-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy3.0.0-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze2.99.2-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
buster3.0.0-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid3.0.0-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch3.0.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package ghemical:
fieldchemistry
interface3d, x11
roleprogram
suitegnome
uitoolkitgtk
useediting, learning, viewing
works-with3dmodel
x11application
Popcon: 18 users (16 upd.)*
Versions and Archs
License: DFSG free
Git

Ghemical은 C++로 작성된 계산 화학 소프트웨어 패키지입니다. Ghemical은 그래 피컬 사용자 인터페이스를 가지고 있으며, 양자 역학 (반경험적) 모델과 분자 역 학 모델 양쪽을 모두 지원합니다. 구조 최적화, 분자 동력학 그리고 OpenGL을 사 용하는 여러가지 시각화 도구등이 현재 사용할 수 있습니다.

Ghemical은 양자 역학 계산을 제공하는 외부 코드에 의존합니다. 반경험적 방법 MNDO, MINDO/3, AM1 그리고 PM3은 MoPAC7 (퍼블릭 도메인)패키지에서 가져왔으 며, 이 패키지에 포함되어 있습니다. MPQC 패키지는 순이론 방법을 제공하기 위 해서 사용되고 있습니다: Hartree-Fock 이론에 근거한 이 방법은 현재 STO-3G 에 서 6-31G** 까지 범위를 기본 세트로 함께 지원됩니다.

Registry entries: Bio.Tools  SciCrunch  OMICtools 
Screenshots of package ghemical
Gnuplot
Command-line driven interactive plotting program.
Versions of package gnuplot
ReleaseVersionArchitectures
sid5.2.7+dfsg1-5all
buster5.2.6+dfsg1-1+deb10u1all
squeeze4.4.0-1.1all
jessie4.6.6-2all
bullseye5.2.7+dfsg1-5all
jessie-security4.6.6-2+deb8u1all
stretch5.0.5+dfsg1-6+deb9u1all
wheezy4.6.0-8all
Debtags of package gnuplot:
fieldmathematics
interfacecommandline
roledummy, metapackage
useconverting
works-withimage, image:vector
Popcon: 189 users (51 upd.)*
Versions and Archs
License: DFSG free
Git

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).

Other screenshots of package gnuplot
VersionURL
4.2.4-1https://screenshots.debian.net/screenshots/000/001/227/large.png
Screenshots of package gnuplot
Gpaw
DFT and beyond within the projector-augmented wave method
Versions of package gpaw
ReleaseVersionArchitectures
buster1.5.1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye19.8.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid19.8.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch1.1.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Popcon: 51 users (8 upd.)*
Versions and Archs
License: DFSG free
Git

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

Please cite: J. J. Mortensen, L. B. Hansen and K. W. Jacobsen: Real-space grid implementation of the projector augmented wave method. (eprint) Physical Review B 71(3) (2005)
Gperiodic
주기율표 어플리케이션
Versions of package gperiodic
ReleaseVersionArchitectures
sid3.0.3-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch2.0.10-7amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.0.3-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster3.0.3-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze2.0.10-5amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
jessie2.0.10-7amd64,armel,armhf,i386
wheezy2.0.10-7amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package gperiodic:
fieldchemistry
interfacex11
roleprogram
scopeutility
uitoolkitgtk
uselearning, viewing
x11application
Popcon: 40 users (28 upd.)*
Versions and Archs
License: DFSG free
Git

GPeriodic은 화학 원소의 주기율표를 통해 검색하고, 각 요소의 자세한 정보를 볼 수 있도록 하는 작은 X/GTK+ 기반 프로그램입니다. 118 요소는 현재 리스트되어 있습니다.

Other screenshots of package gperiodic
VersionURL
3.0.3-1https://screenshots.debian.net/screenshots/000/016/659/large.png
Screenshots of package gperiodic
Grace
XY graphing and plotting tool
Maintainer: Nicholas Breen
Versions of package grace
ReleaseVersionArchitectures
wheezy5.1.22-13amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
stretch5.1.25-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster5.1.25-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye5.1.25-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze5.1.22-8amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid5.1.25-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie5.1.24-3amd64,armel,armhf,i386
Debtags of package grace:
fieldmathematics
interfacex11
roleprogram
scopeapplication
uitoolkitmotif
useediting, learning, printing
works-withimage, image:vector, text
works-with-formatpostscript
x11application
Popcon: 233 users (92 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Other screenshots of package grace
VersionURL
1:5.1.22-10https://screenshots.debian.net/screenshots/000/007/408/large.png
Screenshots of package grace
Graphviz
rich set of graph drawing tools
Versions of package graphviz
ReleaseVersionArchitectures
bullseye2.42.2-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie2.38.0-7amd64,armel,armhf,i386
squeeze-security2.26.3-5+squeeze2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid2.42.2-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy-security2.26.3-14+deb7u2amd64,armel,armhf,i386
wheezy2.26.3-14+deb7u2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze2.26.3-5+squeeze2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
buster2.40.1-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2.38.0-17amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package graphviz:
fieldmathematics
interfacecommandline, x11
roleprogram
sciencevisualisation
scopeutility
uitoolkitathena, tk
useviewing
works-withgraphs, image, image:raster, image:vector
x11application
Popcon: 2328 users (2381 upd.)*
Versions and Archs
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.

Screenshots of package graphviz
Gsl-bin
GNU Scientific Library (GSL) -- binary package
Maintainer: Dirk Eddelbuettel
Versions of package gsl-bin
ReleaseVersionArchitectures
stretch2.3+dfsg-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid2.5+dfsg-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
experimental2.6+dfsg-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2.5+dfsg-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy1.15+dfsg.2-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie1.16+dfsg-2amd64,armel,armhf,i386
squeeze1.14+dfsg-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
bullseye2.5+dfsg-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream2.6
Debtags of package gsl-bin:
devellang:c
fieldmathematics
interfacecommandline
roleprogram
scopeutility
suitegnu
Popcon: 93 users (94 upd.)*
Newer upstream!
License: DFSG free
Git

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/

Gwyddion
Scanning Probe Microscopy visualization and analysis tool
Versions of package gwyddion
ReleaseVersionArchitectures
sid2.52-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye2.52-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2.52-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2.47-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.38-2amd64,armel,armhf,i386
wheezy2.28-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze2.20-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
upstream2.54
Debtags of package gwyddion:
fieldphysics
interfacex11
roleprogram
sciencevisualisation
scopeapplication
uitoolkitgtk
useanalysing, viewing
works-withimage, image:raster
x11application
Popcon: 43 users (16 upd.)*
Newer upstream!
License: DFSG free
Git

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.

Gwyddion's Python scripting interface Pygwy is also included.

Please cite: David Nečas and Petr Klapetek: Gwyddion: an open-source software for SPM data analysis. (eprint) Central European Journal of Physics 10(1):181-188 (2012)
Registry entries: RRID  OMICtools 
Screenshots of package gwyddion
Libblas3
기본 선형 대수 참조 구현, 공유 라이브러리
Versions of package libblas3
ReleaseVersionArchitectures
jessie1.2.20110419-10amd64,armel,armhf,i386
stretch3.7.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.8.0-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.8.0-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster3.8.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy1.2.20110419-5amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package libblas3:
roleshared-lib
Popcon: 15255 users (6006 upd.)*
Versions and Archs
License: DFSG free
Git

BLAS (기본 선형 대수 서브루틴)은 대부분의 기본적인 벡터와 매트릭스 작업을 위한 효율적인 루틴의 집합입니다. 이 루틴들은 lapack 과 linpack 같은 다른 고 품질 선형 대수 소프트웨어를 위한 기초로 널리 사용됩니다. 이 구현은 netlib에 서 발견된 포트란 77 참조 구현입니다.

이 패키지는 라이브러리의 공유 버전을 포함합니다.

Libgsl0ldbl
GNU Scientific Library (GSL) -- library package
Maintainer: Dirk Eddelbuettel
Versions of package libgsl0ldbl
ReleaseVersionArchitectures
wheezy1.15+dfsg.2-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie1.16+dfsg-2amd64,armel,armhf,i386
squeeze1.14+dfsg-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
upstream2.6
Debtags of package libgsl0ldbl:
fieldmathematics
roleshared-lib
suitegnu
works-withsoftware:running
Popcon: 1 users (0 upd.)*
Newer upstream!
License: DFSG free

The GNU Scientific Library (GSL) is a collection of routines for numerical analysis. The routines are written from scratch by the GSL team in C, and present a modern API for C programmers, while allowing wrappers to be written for very high level languages.

GSL includes data types and routines for complex numbers, vectors, matrices, basic linear algebra subroutines (BLAS), eigensystems, simulated annealing, minimization, root finding, pseudo-random numbers, least-squares fitting, fast Fourier transforms (FFT), differential equations, quadrature, Monte Carlo integration, special functions, physical constants, and much more.

This package provides the shared libraries required to run programs compiled with GNU GSL. To compile your own programs you also need to install libgsl0-dev.

Liblapack3
선형 대수 루틴 3 라이브러리 - 공유 버젼
Versions of package liblapack3
ReleaseVersionArchitectures
buster3.8.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch3.7.0-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie3.5.0-4amd64,armel,armhf,i386
sid3.8.0-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye3.8.0-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy3.4.1+dfsg-1+deb70u1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package liblapack3:
roleshared-lib
Popcon: 12334 users (4927 upd.)*
Versions and Archs
License: DFSG free
Git

LAPACK 벼전 3.x는 매트릭스 반전, 방정식의 선형 세트에 대한 최소 제곱 솔루 션, 고유 벡터 분석, 특이 값 분해등을 포함하는, 선형 대수 연산을 수행하는 포 괄적인 포트란 라이브러리 입니다. 이 라이브러리는 과학계에서 광범위한 사용을 찾을 수 있는 매우 포괄적이고 신뢰할 수 있는 패키지입니다.

이 패키지는 라이브러리의 공유 버전을 포함합니다.

Libssm-bin
macromolecular superposition library - binaries
Versions of package libssm-bin
ReleaseVersionArchitectures
bullseye1.4.0-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.4.0-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster1.4.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Popcon: 3 users (1 upd.)*
Versions and Archs
License: DFSG free
Git

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

Please cite: E. Krissinel and K. Henrick: Secondary-structure matching (SSM), a new tool for fast protein structure alignment in three dimensions. (PubMed,eprint) Acta Crystallogr D Biol Crystallogr. 60(1):2256-68 (2004)
Mayavi2
scientific visualization package for 2-D and 3-D data
Versions of package mayavi2
ReleaseVersionArchitectures
buster4.5.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze3.3.2-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy4.1.0-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie4.3.1-3.1amd64,armel,armhf,i386
sid4.5.0-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch4.5.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
upstream4.7.1
Debtags of package mayavi2:
develexamples, lang:python
roleprogram
useviewing
Popcon: 51 users (33 upd.)*
Newer upstream!
License: DFSG free
Svn

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.

Screenshots of package mayavi2
Mpich
Implementation of the MPI Message Passing Interface standard
Versions of package mpich
ReleaseVersionArchitectures
jessie3.1-5amd64,armel,armhf,i386
buster3.3-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.3-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.3-3armel,armhf,mipsel
sid3.3.1-1amd64,arm64,i386,mips64el,ppc64el,s390x
experimental3.3.1-2amd64,i386,mips64el,s390x
stretch3.2-7amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package mpich:
adminbenchmarking, monitoring
networkhiavailability, load-balancing, scanner
scopeutility
usetransmission
Popcon: 67 users (61 upd.)*
Versions and Archs
License: DFSG free
Git

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

This package includes the program binaries necessary to run MPICH programs.

Mpqc
Massively Parallel Quantum Chemistry Program
Versions of package mpqc
ReleaseVersionArchitectures
squeeze2.3.1-6amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid2.3.1-19amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye2.3.1-19amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2.3.1-19amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch2.3.1-18+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.3.1-16amd64,armel,armhf,i386
wheezy2.3.1-14amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package mpqc:
fieldchemistry, physics
interfacecommandline, x11
roleprogram
scopeutility
uitoolkitgtk
x11application
Popcon: 32 users (23 upd.)*
Versions and Archs
License: DFSG free
Git

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).

Nco
Command-line operators to analyze netCDF files
Versions of package nco
ReleaseVersionArchitectures
wheezy4.0.9-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster4.7.9-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye4.8.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie4.4.2-1amd64,armel,armhf,i386
sid4.8.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch4.6.3-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze4.0.2-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package nco:
fieldmeteorology
interfacecommandline
roleprogram
scopeutility
Popcon: 40 users (9 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Please cite: Charles S. Zender: Analysis of Self-describing Gridded Geoscience Data with netCDF Operators (NCO). (eprint) Environmental Modelling & Software 23(10):1338-1342 (2008)
Ncview
X11 visual browser for NetCDF format files
Versions of package ncview
ReleaseVersionArchitectures
wheezy1.93g-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
sid2.1.8+ds-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster2.1.8+ds-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.1.8+ds-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch2.1.7+ds-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze1.93g-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
jessie1.93g-1amd64,armel,armhf,i386
Debtags of package ncview:
fieldmeteorology
interfacex11
roleprogram
uitoolkitathena
useviewing
x11application
Popcon: 73 users (11 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Screenshots of package ncview
Netcdf-bin
Programs for reading and writing NetCDF files
Versions of package netcdf-bin
ReleaseVersionArchitectures
experimental4.6.2.1-1~exp2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster4.6.2-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze4.1.1-5amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy4.1.3-6amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie4.1.3-7.2amd64,armel,armhf,i386
stretch4.4.1.1-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid4.6.2-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye4.6.2-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream4.7.1
Debtags of package netcdf-bin:
interfacecommandline
roleprogram
scopeutility
Popcon: 119 users (43 upd.)*
Newer upstream!
License: DFSG free
Git

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.

Octave
GNU Octave language for numerical computations
Versions of package octave
ReleaseVersionArchitectures
stretch4.0.3-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster4.4.1-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid5.1.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye5.1.0-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy3.6.2-5+deb7u1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie3.8.2-4amd64,armel,armhf,i386
Debtags of package octave:
fieldmathematics
roleprogram
suitegnu
Popcon: 792 users (409 upd.)*
Versions and Archs
License: DFSG free
Git

Octave is a (mostly Matlab (R) 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.

The package is enhanced by the following packages: liboctave-dev octave-doc texmacs
Please cite: John W. Eaton, David Bateman, Søren Hauberg and Rik Wehbring: GNU Octave version 4.2.0 manual: a high-level interactive language for numerical computations. (2016)
Registry entries: SciCrunch 
Openmpi-bin
high performance message passing library -- binaries
Versions of package openmpi-bin
ReleaseVersionArchitectures
buster3.1.3-11amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.6.5-9.1+deb8u1amd64,armel,armhf,i386
stretch2.0.2-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.1.3-11amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.1.3-11amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
experimental4.0.2~rc1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze1.4.2-4amd64,i386,ia64,kfreebsd-amd64,kfreebsd-i386,powerpc,sparc
wheezy1.4.5-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,powerpc,sparc
Debtags of package openmpi-bin:
admincluster
fieldbiology, chemistry, mathematics, physics
interfacecommandline
roleprogram
scopeutility
Popcon: 1429 users (1102 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Openmx
package for nano-scale material simulations
Versions of package openmx
ReleaseVersionArchitectures
jessie3.7.6-1amd64,armel,armhf,i386
wheezy3.5-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze3.2.4.dfsg-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
buster3.8.5+dfsg1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.8.5+dfsg1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.8.5+dfsg1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch3.7.6-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package openmx:
fieldchemistry, physics
Popcon: 6 users (5 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Screenshots of package openmx
Psi3
양자 화학 프로그램 모음
Versions of package psi3
ReleaseVersionArchitectures
squeeze3.4.0-2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
bullseye3.4.0-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie3.4.0-5amd64,armel,armhf,i386
sid3.4.0-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch3.4.0-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy3.4.0-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster3.4.0-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package psi3:
fieldchemistry, physics
interfacecommandline
roleprogram
sciencecalculation
scopesuite
usecalculating
Popcon: 16 users (9 upd.)*
Versions and Archs
License: DFSG free
Svn

PSI3은 제1원리 계산 프로그램입니다. 이 프로그램은 특히 고도로 연관된 기술을 사용하여 중간 분자에 대한 작은 성질을 정밀하게 계산하도록 설계되었습니다.

이 프로그램은 다음과 같은 방법을 위해 에너지와 변화도를 계산할 수 있습니다:

  • 닫힌 쉘과 일반적으로 제한된 열린 쉘 하트리-폭 (RHF/ROHF) (RHF에 대한 분석 헤센 포함)
  • 폐각 Moeller-Plesset pertubation 이론 (MP2)
  • 완전한 활동 공간 SCF (CASSCF)
  • Coupled-cluster singles doubles (CCSD)
  • Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (오직 제한되지 않는 (UHF) 참조 파동 함수를 위해)

추가로, 이 프로그램은 다음과 같은 방법을 위해 에너지를 계산할 수 있습니다:

  • 무제한 열린 쉘 하트리-폭 (UHF)
  • 닫힌/열린 쉘 Moeller-Plesset의 pertubation 이론 (MP2)
  • 폐각 명시적 상관 관계 MP2 이론 (MP2-R12) 및 스핀 구성 요소 확장 MP2 이론 (SCS-MP2)
  • 다중 참조 구성 상호 작용 (MRCI)
  • Coupled-cluster singles doubles with pertubative triples (CCSD(T))
  • 2/3차 근사 coupled-cluster singles doubles (CC2/CC3)
  • 다중 참조 coupled-cluster singles doubles (MRCCSD)
  • 닫힌 쉘과 일반적으로 제한된 열린 쉘 운동 방정식 coupled-cluster singles doubles (EOM-CCSD)

추가적인 기능으로 다음을 포함합니다:

  • 유연하고, 모듈형이며 그리고 사용자 정의가 가능한 입력 형식
  • CC2/CC3, EOM-CCSD, CASSCF and MRCI 및 MRCCSD 방법을 통한 흥분 상태 계산
  • 내부 좌표 기하학 최적화
  • 고주파 주파수 계산
  • 쌍극자 / 사극자 능률, 자연 궤도, 정전기 전위, 미세 커플링 상수 또는 스핀 밀도와 같은 1 전자 특성
  • 효율성을 높이기 위한 분자 포인트 그룹 대칭의 활용
Screenshots of package psi3
Python3-lmfit
Least-Squares Minimization with Constraints (Python 3)
Versions of package python3-lmfit
ReleaseVersionArchitectures
stretch0.9.5+dfsg-2all
jessie0.8.0+dfsg.1-1all
sid0.9.11+dfsg-2all
buster0.9.11+dfsg-2all
bullseye0.9.11+dfsg-2all
upstream0.9.14
Popcon: 15 users (25 upd.)*
Newer upstream!
License: DFSG free
Git

The lmfit Python package provides a simple, flexible interface to non-linear optimization or curve fitting problems. The package extends the optimization capabilities of scipy.optimize by replacing floating pointing values for the variables to be optimized with Parameter objects. These Parameters can be fixed or varied, have upper and/or lower bounds placed on its value, or written as an algebraic expression of other Parameters.

The principal advantage of using Parameters instead of simple variables is that the objective function does not have to be rewritten to reflect every change of what is varied in the fit, or what relationships or constraints are placed on the Parameters. This means a scientific programmer can write a general model that encapsulates the phenomenon to be optimized, and then allow user of that model to change what is varied and fixed, what range of values is acceptable for Parameters, and what constraints are placed on the model. The ease with which the model can be changed also allows one to easily test the significance of certain Parameters in a fitting model.

The lmfit package allows a choice of several optimization methods available from scipy.optimize. The default, and by far best tested optimization method used is the Levenberg-Marquardt algorithm from MINPACK-1 as implemented in scipy.optimize.leastsq. This method is by far the most tested and best support method in lmfit, and much of this document assumes this algorithm is used unless explicitly stated. An important point for many scientific analysis is that this is only method that automatically estimates uncertainties and correlations between fitted variables from the covariance matrix calculated during the fit.

A few other optimization routines are also supported, including Nelder-Mead simplex downhill, Powell's method, COBYLA, Sequential Least Squares methods as implemented in scipy.optimize.fmin, and several others from scipy.optimize. In their native form, some of these methods setting allow upper or lower bounds on parameter variables, or adding constraints on fitted variables. By using Parameter objects, lmfit allows bounds and constraints for all of these methods, and makes it easy to swap between methods without hanging the objective function or set of Parameters.

Finally, because the approach derived from MINPACK-1 usin the covariance matrix to determine uncertainties is sometimes questioned (and sometimes rightly so), lmfit supports methods to do a brute force search of the confidence intervals and correlations for sets of parameters.

This is the Python 3 version of the package.

Python3-scipy
scientific tools for Python 3
Versions of package python3-scipy
ReleaseVersionArchitectures
experimental1.3.1-1exp3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
jessie0.14.0-2amd64,armel,armhf,i386
stretch0.18.1-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy0.10.1+dfsg2-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster1.1.0-7amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.2.2-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.2.2-7amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream1.3.1
Popcon: 1406 users (691 upd.)*
Newer upstream!
License: DFSG free
Git

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.

This package provides the Python 3 version.

Python3-sympy
Computer Algebra System (CAS) in Python (Python3)
Versions of package python3-sympy
ReleaseVersionArchitectures
bullseye1.3-2all
buster1.3-2all
sid1.3-2all
stretch1.0-3all
upstream1.4
Popcon: 475 users (82 upd.)*
Newer upstream!
License: DFSG free
Git

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.

Pyxplot
data plotting program producing publication-quality output
Maintainer: Stuart Prescott
Versions of package pyxplot
ReleaseVersionArchitectures
buster0.9.2-8amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze0.8.3-1amd64,armel,i386,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.8.4-5amd64,armel,armhf,i386,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.9.2-5amd64,armel,armhf,i386
stretch0.9.2-6amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid0.9.2-8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye0.9.2-8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package pyxplot:
interfacecommandline, text-mode
roleprogram
scienceplotting, visualisation
useconverting, viewing
works-withtext
works-with-formatpdf, plaintext, postscript
Popcon: 160 users (10 upd.)*
Versions and Archs
License: DFSG free
Git

Pyxplot is a multi-purpose graph plotting tool, scientific scripting language, vector graphics suite, and data processing package. Its interface is designed to make common tasks -- e.g., plotting labelled graphs of data -- accessible via short, simple, intuitive commands.

Pyxplot produces publication-quality figures.To this end, text is rendered with all of the beauty and flexibility of the LaTeX typesetting environment.

Extensive documentation and examples can be found in the pyxplot-doc package. A gallery of sample plots is available from the project's web site.

Quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
Versions of package quantum-espresso
ReleaseVersionArchitectures
sid6.3-4arm64,armhf,mips64el,mipsel,ppc64el,s390x
stretch6.0-3amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x
sid6.4.1-1amd64,i386
jessie5.1+dfsg-3amd64,armel,armhf,i386
wheezy5.0-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster6.3-4amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye6.3-4amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package quantum-espresso:
roleprogram
Popcon: 13 users (14 upd.)*
Versions and Archs
License: DFSG free
Git

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)
Science-numericalcomputation
Debian Science Numerical Computation packages
Versions of package science-numericalcomputation
ReleaseVersionArchitectures
stretch1.7all
sid1.11all
jessie1.4all
wheezy1.0all
buster1.10all
squeeze0.12all
bullseye1.11all
Debtags of package science-numericalcomputation:
devellang:lisp
rolemetapackage, shared-lib
Popcon: 14 users (27 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Scilab
수치 계산을 위한 과학 소프트웨어 패키지
Versions of package scilab
ReleaseVersionArchitectures
jessie5.5.1-7all
buster6.0.1-10all
wheezy5.3.3-10all
stretch5.5.2-4all
squeeze5.2.2-9all
sid6.0.1-10all
bullseye6.0.1-10all
Debtags of package scilab:
fieldelectronics, mathematics, physics, statistics
interfacex11
roleprogram
scopeutility
uitoolkittk
useanalysing, learning
works-withimage
x11application
Popcon: 236 users (75 upd.)*
Versions and Archs
License: DFSG free
Git

Scilab은 매트릭스 기반의 과학 소프트웨어 패키지입니다. Scilab은 수백의 내장 수학 함수, 다양한 데이타 구조(다항식, 유리수, 선형 시스템, 배열, 등등...)를 포함하며 그리고 제어, 신호 처리, 등등을 위한 다수의 특정 툴박스가 부속합니다.

이 패키지는 또한 하이브리드 동적 시스템 모델을 설계할 수 있는 그래픽 편집기 인, Xcos를 제공합니다. 모델을 설계, 로드, 저장, 컴파일 및 시뮬레이트 할 수 있습니다. 기업과 학교의 요구에 대한 안정적이고 효과적인 솔루션, Xcos는 기계 시스템(자동차, 항공기..), 유압 회로(댐, 파이프 모델링...), 제어 시스템등의 모델링 기능을 제공합니다.

Scilab의 최소 사양을 원한다면, "scilab-cli" 패키지를 설치하십시요.

Other screenshots of package scilab
VersionURL
5.2.2-2https://screenshots.debian.net/screenshots/000/004/950/large.png
Screenshots of package scilab
Udav
library for scientific graphs (window interface)
Versions of package udav
ReleaseVersionArchitectures
squeeze0.5.2-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.7.1.2-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster2.4.2.1-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie2.2.2.1-3amd64,armel,armhf,i386
stretch2.3.4-1.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.4.4-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid2.4.4-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package udav:
fieldmathematics
interfacex11
roleprogram
scopeutility
uitoolkitqt
x11application
Popcon: 10 users (24 upd.)*
Versions and Archs
License: DFSG free
Git

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.

V-sim
Visualize atomic structures
Versions of package v-sim
ReleaseVersionArchitectures
stretch3.7.2-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze3.5.1-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid3.7.2-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy3.6.0-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package v-sim:
fieldchemistry, physics
interfacex11
roleprogram
sciencevisualisation
scopeapplication
uitoolkitgtk
useviewing
x11application
Popcon: 22 users (5 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Screenshots of package v-sim

Official Debian packages with lower relevance

Axiom
General purpose computer algebra system: main binary and modules
Maintainer: Camm Maguire
Versions of package axiom
ReleaseVersionArchitectures
buster20170501-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy20120501-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
bullseye20170501-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze20100701-1.1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,powerpc,s390,sparc
stretch20140801-12amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie20140801-6amd64,armel,armhf,i386
sid20170501-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package axiom:
develcompiler, interpreter
fieldmathematics
interfacetext-mode
roleprogram
scopeutility
Popcon: 17 users (18 upd.)*
Versions and Archs
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
Dx
OpenDX(IBM 시각화 데이터 익스플로러) - 주 패키지
Versions of package dx
ReleaseVersionArchitectures
buster4.4.4-12amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye4.4.4-12amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
stretch4.4.4-9amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid4.4.4-12amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy4.4.4-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie4.4.4-7amd64,armel,armhf,i386
squeeze4.4.4-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package dx:
interfacex11
roleprogram
scopeutility
uitoolkitmotif
useviewing
works-withimage
x11application
Popcon: 12 users (14 upd.)*
Versions and Archs
License: DFSG free
Git

데이터 익스플로러는 데이터를 시각화하는 도구이자 사용자 인터페이스 시스템입니다. 일반적으로 데이터 시각화는 3단계 과정으로 생각할 수 있습니다.

   1. 데이터를 기설하고 들여오기
   2. 시각화 프로그램을 통해 데이터 처리하기
   3. 결과 이미지를 보여주기
이것은 주 패키지입니다.
Other screenshots of package dx
VersionURL
1:4.4.4-7https://screenshots.debian.net/screenshots/000/013/510/large.png
Screenshots of package dx
Dx-doc
OpenDX (IBM Visualization Data Explorer) - documentation
Versions of package dx-doc
ReleaseVersionArchitectures
wheezy4.4.4-4all
buster4.4.4-12all
stretch4.4.4-9all
sid4.4.4-12all
bullseye4.4.4-12all
squeeze4.4.4-3all
jessie4.4.4-7all
Debtags of package dx-doc:
made-ofhtml
roledocumentation
uitoolkitmotif
useviewing
works-withimage
Popcon: 0 users (0 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Dxsamples
OpenDX Data Explorer를 위한 예제 프로그램
Versions of package dxsamples
ReleaseVersionArchitectures
buster4.4.0-4all
jessie4.4.0-1all
wheezy4.2.0-1all
squeeze4.2.0-1all
sid4.4.0-4all
bullseye4.4.0-4all
stretch4.4.0-3all
Debtags of package dxsamples:
develexamples
interfacecommandline
roledocumentation, program
scopeutility
useviewing
works-withimage
Popcon: 7 users (8 upd.)*
Versions and Archs
License: DFSG free
Git

이 패키지는 OpenDX Data Explorer를 위한 스크립트와 네트워크의 예제가 들어 있습니다. 그것은 OpenDX 지침서에서 참조되어집니다, 그러나 검색과 조사를 위해 독립적으로 사용할 수도 있습니다.

Feel++-apps
A library for the finite element method
Versions of package feel++-apps
ReleaseVersionArchitectures
jessie0.99.0-final.1-1amd64,i386
Popcon: 0 users (0 upd.)*
Versions and Archs
License: DFSG free
Svn

Provides some applications codes(source and executables) such as laplacian with cG and dG methods, stokes, heat transfer, solid mechanics(static and dynamic).

Feel++ is a versatile finite element library to solve partial differential equations

Support 1D, 2D, 3D

Support the following basic entities: simplices (segment, triangle, tetrahedron) and product of simplices (quadrangle, hexahedron)

Support various point sets on these basic entities: equispaced points, quadrature points, interpolation points (Gauss-Lobatto, Fekete, WarpBlend?)

Support continuous and discontinuous Galerkin methods

Support various polynomial sets:

  • Lagrange(continuous,discontinuous,all dimensions,all interpolation point sets)

  • Dubiner(discontinuous), boundary adapted(continuous)

  • Legendre(discontinuous), boundary adapted(continuous)

Provide mathematical concept for higher order abstraction (Function spaces and associated elements, forms and operators)

Provide a language embedded in C++ for variational formulations, projection and numerical integration

Gpiv
GUI program for Particle Image Velocimetry
Versions of package gpiv
ReleaseVersionArchitectures
wheezy0.6.1-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.6.1-2.3amd64,armel,armhf,i386
squeeze0.6.1-2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package gpiv:
uitoolkitgtk
Popcon: 1 users (0 upd.)*
Versions and Archs
License: DFSG free

Gpiv is a Graphic User Interface program using the GTK/GNOME libraries for Particle Image Velocimetry (PIV). The program gives a quick overview of the parameter settings of the processes and allows to change them easy, running the processes, individually or in a chain, visualizes and displays the results. The processes that may be invoked by Gpiv are:

Image processing: typical image manipulations that might be needed for PIV interrogation.

Image interrogation, resulting into estimators of particle image displacements.

Data validation to test on outliers, peak-locking effect and velocity gradients over the interrogation area's.

Data post-processing: data manipulation, spatial and time scaling to obtain a velocity field from the PIV data, calculation of spatial averages, vorticity and strain.

Screenshots of package gpiv
Gpivtools
command line programs for Particle Image Velocimetry
Versions of package gpivtools
ReleaseVersionArchitectures
jessie0.6.0-3.1amd64,armel,armhf,i386
wheezy0.6.0-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze0.6.0-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package gpivtools:
interfacecommandline
roleprogram
Popcon: 1 users (0 upd.)*
Versions and Archs
License: DFSG free

A collection of programs for images that are generated during a Particle Image Velocimetry (PIV) experiment. This is a technique to obtain the velocity field of a fluid flow quantitatively and is performed by tracking tracer particles that have been seeded to a fluid. The technique is also applied for observing deformations at surfaces of (solid) bodies. The package contains:

  • an image processing program for typical filtering and manipulation routines that may be convenient for PIV.
  • an image interrogation program resulting into estimators of particle image displacements.
  • validation programs to test on outliers, peak-locking effect and velocity gradients.
  • post-processing programs for data manipulation (flipping, rotation etc), spatial and time scaling, calculation of spatial averages and derivative quantities from the PIV data, like vorticity and strain.
  • miscellaneous programs and scripts to perform image format conversion, batch-processing, pipeline processing (image evaluation, validation and post-processing at once), calculation of time averages from a series of PIV data sets, data-visualization and data-manipulation.

All programs start with gpiv_.

This package contains all files used by gpivtools and gpivtools-mpi, like the man pages.

Hdf5-helpers
Hierarchical Data Format 5 (HDF5) - Helper tools
Versions of package hdf5-helpers
ReleaseVersionArchitectures
stretch1.10.0-patch1+docs-3+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie-security1.8.13+docs-15+deb8u1amd64,armel,armhf,i386
jessie1.8.13+docs-15+deb8u1amd64,armel,armhf,i386
wheezy-security1.8.8-9+deb7u1amd64,armel,armhf,i386
wheezy1.8.8-9amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
experimental1.10.5+repack-1~exp8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream1.10.5
Popcon: 380 users (308 upd.)*
Newer upstream!
License: DFSG free
Git

HDF5 is a file format and library for storing scientific data. HDF5 was designed and implemented to address the deficiencies of HDF4.x. It has a more powerful and flexible data model, supports files larger than 2 GB, and supports parallel I/O.

This package contains helper tools for HDF5.

Hdf5-tools
계층화 데이타 형식 5 (HDF5) - 런타임 도구
Versions of package hdf5-tools
ReleaseVersionArchitectures
sid1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze1.8.4-patch1-2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.8.8-9amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
wheezy-security1.8.8-9+deb7u1amd64,armel,armhf,i386
jessie1.8.13+docs-15+deb8u1amd64,armel,armhf,i386
jessie-security1.8.13+docs-15+deb8u1amd64,armel,armhf,i386
stretch1.10.0-patch1+docs-3+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.10.4+repack-10amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
experimental1.10.5+repack-1~exp8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream1.10.5
Debtags of package hdf5-tools:
interfacecommandline
roledocumentation, program
scopeutility
useconverting
Popcon: 87 users (85 upd.)*
Newer upstream!
License: DFSG free
Git

HDF5는 과학적 데이타 저장을 위한 파일 포맷 및 라이브러리 입니다. HDF5는 HDF4.X의 부족한 부분에 초점을 맞춰서 설계되고 구현되었습니다. HDF5는 2GB보다 큰 파일을 지원하고, 병렬 파일 I/O를 지원하는 더욱 강력하고 유연한 데이타 모델입니다.

이 패키지는 HDF5를 위한 런타임 도구들이 들어 있습니다.

Libgraphviz-perl
Perl interface to the GraphViz graphing tool
Versions of package libgraphviz-perl
ReleaseVersionArchitectures
wheezy2.10-1all
squeeze2.04-1all
jessie2.16-1all
stretch2.22-1all
buster2.22-1all
bullseye2.22-1all
sid2.22-1all
upstream2.24
Debtags of package libgraphviz-perl:
devellang:perl, library
works-withimage, image:raster, image:vector
Popcon: 170 users (81 upd.)*
Newer upstream!
License: DFSG free
Git

This module provides an interface to layout and image generation of directed and undirected graphs in a variety of formats (PostScript, PNG, etc.) using the "dot", "neato", "twopi", "circo" and "fdp" programs from the GraphViz project (http://www.graphviz.org/ or http://www.research.att.com/sw/tools/graphviz/).

Maxima
컴퓨터 대수학 시스템 -- 기본 시스템
Maintainer: Camm Maguire
Versions of package maxima
ReleaseVersionArchitectures
stretch5.38.1-8amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye5.42.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid5.42.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster5.42.1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie5.34.1-2amd64,armel,armhf,i386
wheezy5.27.0-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze5.21.1-2squeezeamd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
upstream5.43.0
Debtags of package maxima:
fieldmathematics
roleprogram
Popcon: 396 users (133 upd.)*
Newer upstream!
License: DFSG free

Maxima는 완전한 심볼 계산 프로그램입니다. 다항식, 행렬, 유리 함수, 적분, 유 한 그룹 분석을 위한 Todd-coxeter 방법, 그래프, 다중 정밀도 부동 소수점 계산 에 대한 완전한 심볼 처리 기능을 제공합니다. maxima 코드를 위한 심볼 소스 레 벨 디버거가 있습니다. Maxima는 1970년대 MIT에서 개발된 Macsyma를 기반으로 합니다. 높은 신뢰성이 있으며, 성능 좋은 가비지 컬렉션을 가지고 있고, 그리고 메모리 누수도 없습니다. 수백가지의 자체 테스트들이 제공됩니다.

이 패키지는 주요 실행 파일과 기본 시스템 파일을 포함합니다.

The package is enhanced by the following packages: texmacs
Mpich-doc
Documentation for MPICH
Versions of package mpich-doc
ReleaseVersionArchitectures
sid3.3.1-1all
jessie3.1-5all
buster3.3-3all
experimental3.3.1-2all
bullseye3.3-3all
sid3.3-3all
stretch3.2-7all
Debtags of package mpich-doc:
networkhiavailability, load-balancing, service
roledocumentation
works-withnetwork-traffic
Popcon: 0 users (0 upd.)*
Versions and Archs
License: DFSG free
Git

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

This package includes the MPICH documentation.

Netcdf-doc
Documentation for NetCDF
Versions of package netcdf-doc
ReleaseVersionArchitectures
squeeze4.1.1-5all
bullseye4.6.2-1all
wheezy4.1.3-6all
stretch4.4.1.1-2all
jessie4.1.3-7.2all
experimental4.6.2.1-1~exp2all
sid4.6.2-1all
buster4.6.2-1all
upstream4.7.1
Debtags of package netcdf-doc:
made-ofhtml, info, postscript
roledocumentation
Popcon: 0 users (0 upd.)*
Newer upstream!
License: DFSG free
Git

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.

Openmpi-doc
high performance message passing library -- man pages
Versions of package openmpi-doc
ReleaseVersionArchitectures
bullseye3.1.3-11all
jessie1.6.5-9.1+deb8u1all
wheezy1.4.5-1all
sid3.1.3-11all
stretch2.0.2-2all
experimental4.0.2~rc1-1all
buster3.1.3-11all
squeeze1.4.2-4all
Debtags of package openmpi-doc:
develdoc, examples
made-ofman
roledocumentation
Popcon: 0 users (0 upd.)*
Versions and Archs
License: DFSG free
Git

Open MPI is a project combining technologies and resources from several other projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) in order to build the best MPI library available. A completely new MPI-3.1 compliant implementation, Open MPI offers advantages for system and software vendors, application developers and computer science researchers.

This package contains man pages describing the Message Passing Interface standard.

Pymca
Applications and toolkit for X-ray fluorescence analysis -- scripts
Versions of package pymca
ReleaseVersionArchitectures
sid5.5.2+dfsg-3all
wheezy4.6.0-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie4.7.4+dfsg-1amd64,armel,armhf,i386
stretch5.1.3+dfsg-1all
buster5.4.3+dfsg-1all
bullseye5.5.2+dfsg-3all
Popcon: 14 users (22 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Screenshots of package pymca
Python3-pygraphviz
Python interface to the Graphviz graph layout and visualization package (Python 3)
Maintainer: Sandro Tosi
Versions of package python3-pygraphviz
ReleaseVersionArchitectures
buster1.5-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch1.4~rc1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid1.5-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye1.5-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Popcon: 22 users (34 upd.)*
Versions and Archs
License: DFSG free
Git

Pygraphviz is a Python interface to the Graphviz graph layout and visualization package.

With Pygraphviz you can create, edit, read, write, and draw graphs using Python to access the Graphviz graph data structure and layout algorithms.

This package contains the Python 3 version of python-pygraphviz.

Qtiplot
데이타 분석 및 과학 플로팅
Versions of package qtiplot
ReleaseVersionArchitectures
buster0.9.8.9-18amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch0.9.8.9-15amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze0.9.8-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
jessie0.9.8.9-9amd64,armel,armhf,i386
wheezy0.9.8.8-5amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package qtiplot:
interfacex11
roleprogram
uitoolkitqt
x11application
Popcon: 76 users (39 upd.)*
Versions and Archs
License: DFSG free
Git

Qtiplot는 OriginLab Origin 소프트웨어와 유사한 완벽한 플로팅 소프트웨어입니 다 (Origin에 대한 자세한 내용은 http://www.originlab.com 을 참조하십시요).

데이타 세트와 함수 양쪽 모두에 있어서 출판 품질의 2,3차원 플롯을 만들 수 있 습니다. 비선형 피팅 및 다중 피크 피팅을 할 수 있습니다.

일부 기능들:

  • 크로스 플랫폼: Windows, Mac OS X, 리눅스/유닉스 시스템을 기본적으로 지원합니다.
  • Python 스크립트 완벽 지원
  • OpenGL 기반 3D 플로팅
  • 출판 품질 플롯 및 다양한 이미지 형식으로 쉬운 내보내기 (EMF, EPS, PS, PDF, SVG, BMP, JPG, PNG, TIFF 등등..)
  • LaTeX 조판 시스템과의 쉬운 통합
  • 열 논리 계산 및 다중 파일의 쉬운 import/export 기능을 갖는 강력하고 다재다능한 스프레드쉬트
  • 광범위한 내장 데이타 분석 루틴을 위한 원클릭 엑세스
  • 고급 통계 분석: 학생들의 t-Test, ANOVA, 분산에 대한 카이 제곱 테스트, 정규성 테스트 (Shapiro-Wilk)
  • 가중치를 갖는 선형 및 비선형 커브 피팅 그리고 적합 매개변수의 통계 오차 추정
  • 다중 피크 피팅
  • 이미지 분석 도구
  • 템플릿 지원: 플롯, 테이블, 메트릭스에 대한 모든 설정은 빠른 편집 프로세스를 위해 저장되고 추후에 복구될 수 있습니다.
  • 폴더에 기반한 프로젝트 파일, 드래그 앤 드롭 및 검색 기능을 내장한 강력한 프로젝트 탐색기
  • 엑셀 워크북과 Open Document Format 스프레드쉬트, dBase, SQLite 그리고 마이크로소프트 엑세스 데이타베이스 전체 가져오기
Screenshots of package qtiplot
Scidavis
application for scientific data analysis and visualization
Maintainer: Georges Khaznadar
Versions of package scidavis
ReleaseVersionArchitectures
stretch1.D13-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy0.2.4-3.3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze0.2.4-1amd64,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
Debtags of package scidavis:
interfacex11
roleprogram
scopeapplication
uitoolkitqt
uselearning, viewing
x11application
Popcon: 20 users (4 upd.)*
Versions and Archs
License: DFSG free

SciDAVis is a free interactive application aimed at data analysis and publication-quality plotting. It combines a shallow learning curve and an intuitive, easy-to-use graphical user interface with powerful features such as scriptability and extensibility.

SciDAVis is similar in its field of application to proprietary Windows applications like Origin and SigmaPlot as well as free applications like QtiPlot, Labplot and Gnuplot.

What sets SciDAVis apart from the above is its emphasis on providing a friendly and open environment for new and experienced users alike.

Screenshots of package scidavis
Science-mathematics
Debian Science Mathematics packages
Versions of package science-mathematics
ReleaseVersionArchitectures
buster1.10all
wheezy1.0all
jessie1.4all
sid1.11all
bullseye1.11all
squeeze0.12all
stretch1.7all
Debtags of package science-mathematics:
fieldmathematics
rolemetapackage
suitedebian
Popcon: 11 users (16 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Science-statistics
Debian Science Statistics packages
Versions of package science-statistics
ReleaseVersionArchitectures
jessie1.4all
sid1.11all
wheezy1.0all
bullseye1.11all
buster1.10all
stretch1.7all
squeeze0.12all
Debtags of package science-statistics:
rolemetapackage
suitedebian
Popcon: 13 users (21 upd.)*
Versions and Archs
License: DFSG free
Git

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.

Debian packages in contrib or non-free

Horae
interactive graphical processing and analysis of EXAFS data
Versions of package horae
ReleaseVersionArchitectures
squeeze071~svn533-1 (contrib)all
buster071~svn537-2.1 (contrib)all
bullseye071~svn537-2.1 (contrib)all
sid071~svn537-2.1 (contrib)all
stretch071~svn537-2.1 (contrib)all
wheezy071~svn536-1 (contrib)all
Debtags of package horae:
fieldchemistry, physics
roleprogram
x11application
Popcon: 2 users (0 upd.)*
Versions and Archs
License: DFSG free, but needs non-free components

ATHENA is an interactive graphical utility for processing EXAFS data. It handles most of the common data handling chores of interest, including deglitching, aligning, merging, background removal, and Fourier transforms.

ARTEMIS is an interactive graphical utility for fitting EXAFS data using theoretical standards from FEFF and sophisticated data modelling along with flexible data visualization and statistical analysis.

HEPHAESTUS is a souped up periodic table for the x-ray absorption spectroscopist. It provides a number of utilities involving tables of absorption coefficients and other chemical data.

Ifeffit
Interactive XAFS analysis program
Versions of package ifeffit
ReleaseVersionArchitectures
buster1.2.11d-10.2 (contrib)amd64,i386
stretch1.2.11d-10.1 (contrib)amd64,i386
jessie1.2.11d-9.1 (contrib)amd64,i386
wheezy1.2.11d-8 (contrib)amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze1.2.11d-6 (contrib)amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid1.2.11d-10.2 (contrib)amd64,i386
bullseye1.2.11d-10.2 (contrib)amd64,i386
Debtags of package ifeffit:
scopeapplication
uitoolkitncurses
x11application
Popcon: 3 users (2 upd.)*
Versions and Archs
License: DFSG free, but needs non-free components

IFEFFIT is an interactive program for XAFS analysis. It combines the high-quality analysis algorithms of AUTOBK and FEFFIT with graphical display of XAFS data and general data manipulation.

IFEFFIT comes as a command-line program, but the underlying functionality is available as a programming library. The IFEFFIT library can be used from C, Fortran, Tcl, Perl, and Python. This allows a variety of user interfaces (both graphical and non-graphical) to be written around IFEFFIT. Currently, three graphical user interfaces: G.I.FEFFIT, ATHENA/ARTEMIS, and SIXPACK are built on the underlying IFEFFIT library. IFEFFIT and all three GUIs are under active development, but are fairly well tested and ready for use.

Sixpack
full-featured package for XAS analysis
Maintainer: Carlo Segre
Versions of package sixpack
ReleaseVersionArchitectures
jessie0.68-1 (contrib)all
squeeze0.66-3 (contrib)all
wheezy0.68-1 (contrib)all
Debtags of package sixpack:
roleprogram
Popcon: 3 users (0 upd.)*
Versions and Archs
License: DFSG free, but needs non-free components

Sam's Interface for XAS Package, or SIXPack for short, is the unification of the previously named SamXAS and SamView programs into a single analysis package. Thus the package can guide the user through data averaging and calibration, background removal, and many aspects of fitting.

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

Fdmnes
calculates spectra of different spectroscopies
Versions of package fdmnes
ReleaseVersionArchitectures
VCS0.0.20120607-1all
Versions and Archs
License: To-be-clarified
Git
Version: 0.0.20120607-1

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

Unofficial packages built by somebody else

Octaviz
3D visualization system for Octave
License: unknown

Octaviz is a visualization system for Octave. It is a wrapper that makes all VTK classes accessible from within Octave using the same object-oriented syntax as in C++ or Python. Octaviz also provides high-level functions for 2D and 3D visualization. Using those functions, most common visualization tasks (3D surface plots, contour plots etc) can be accomplished without any knowledge about VTK.

Remark of Debian Science team: Removed from Debian

This package was removed from Debian but some versions are available from http://snapshot.debian.org/

Reasons are given here: http://bugs.debian.org/535537

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

Exciting - wnpp
All-electron full-potential electronic-structure code
Responsible: Yann Pouillon
License: GPL
Debian package not available

exciting is a full-potential all-electron Density-Functional-Theory (DFT) package based on the Linearized Augmented Plane-Wave (LAPW) method.

It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for the investigation of the atomic-core region.

We particularly focus on excited state properties, within the framework of time-dependent DFT (TDDFT) as well as within many-body perturbation theory (MBPT).

No known packages available

Ape
Atomic pseudopotential generator
Responsible: Yann Pouillon
License: GPL
Debian package not available

APE (Atomic Pseudopotential Engine) is a tool for generating atomic pseudopotentials within the Density-Functional Theory framework. It produces pseudopotential files suitable for use with SIESTA, OCTOPUS and ABINIT.

Atompaw
PAW atomic dataset generator
Responsible: Yann Pouillon
License: GPL
Debian package not available

The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector-Augmented Wave (PAW) method. The program is applicable to materials throughout the periodic table. It produces an output file containing the projector and basis functions and the corresponding matrix elements in a form which can be read be the PWPAW and ABINIT codes. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions.

Bigdft
Wavelet-based electronic-structure calculations
Responsible: Damien Caliste
License: GPL
Debian package not available

BigDFT is a DFT-based massively parallel electronic structure code using a wavelet basis set. Wavelets constitute a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation).

Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions. GTH or HGH pseudopotentials are used to remove the core electrons.

The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.

Please cite: L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, R. Schneider: Daubechies wavelets as a basis set for density functional pseudopotential calculations. (2008)
Liblevmar-2-6
Levenberg-Marquardt nonlinear least squares algorithms
Responsible: Yann Pouillon
License: GPL
Debian package not available

The Levenberg-Marquardt (LM) algorithm is an iterative technique that finds a local minimum of a function that is expressed as the sum of squares of nonlinear functions. It has become a standard technique for nonlinear least-squares problems and can be thought of as a combination of steepest descent and the Gauss-Newton method.

This library provides native ANSI C implementations of the Levenberg-Marquardt optimization algorithm, usable also from C++, Matlab, Perl, Python, Haskell and Tcl. Both unconstrained and constrained (under linear equations, inequality and box constraints) Levenberg-Marquardt variants are included.

Remark of Debian Science team: packaging efforts can be found at https://launchpad.net/levmar
Octopus
Real-space TDDFT-based electronic-structure code
Responsible: Miguel Marques
License: LGPL
Debian package not available

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within Density-Functional Theory (DFT), in its Time-Dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Please cite: A. Castro, H. Appel, M. Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio: octopus: a tool for the application of time-dependent density functional theory. (2006)
Wannier90-1
Maximally Localized Wannier Functions
Responsible: Arash Mostofi
License: GPL
Debian package not available

Wannier90 is an electronic-structure software computing maximally-localized Wannier functions (MLWF). It works on top of other electronic-structure software, such as Abinit, FLEUR, and PwSCF.

This is an old version still used by several packages. A patched version compatible with the ETSF Software Suite is available from https://launchpad.net/wannier90.

Please cite: A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari: A Tool for Obtaining Maximally-Localised Wannier Functions. (2008)
Remark of Debian Science team: packaging efforts can be found at https://launchpad.net/wannier90
Wannier90-2
Maximally Localized Wannier Functions
Responsible: Arash Mostofi
License: GPL
Debian package not available

Wannier90 is an electronic-structure software computing maximally-localized Wannier functions (MLWF). It works on top of other electronic-structure software, such as Abinit, FLEUR, and PwSCF.

Please cite: A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari: A Tool for Obtaining Maximally-Localised Wannier Functions. (2008)
*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 203432