Summary
Nanoscale Physics
이 메타패키지는 나노스케일 물리학과 관련된 데비안 사이언스 패키지를 설치할 것이며, 일반적으로 크기가 1에서 100 nm 인 물리 시스템에 대한 연구에 해당합니다. 이러한 시스템 특성은 일반적으로 구성된 원자의 수에 따라 다르지만, 정확한 설명을 위해 이 수는 여전히 상대적입니다.
나노스케일은 고전 물리학과 양자 물리학이 만나는 지점입니다. 이전의 연구 노력은 모두가 자신만의 방법 및 소프트웨어를 독립적으로 개발할 수 있는, 더 작은 시스템이나 세분화된 설명을 제공하는 것이 명확히 불가능한 훨씬 더 큰 시스템을 고려하고 있었습니다. 그러나 나노스케일에 의해 제기된 문제를 해결하려면 여러 분야의 맥락에서 협력하고 조정된 노력이 필요합니다. 이 메타패키지는 그러한 노력의 일부입니다.
debtag field::physics에 관심이 있을 수도 있고, 그리고 관심에 따라서는 물리학(physics)과 교육 물리학(education-physics) 메타패키지에 관심이 있을 수도 있습니다.
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for Debian Science
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the Debian Science mailing list
Links to other tasks
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Debian Science Nanoscale Physics packages
Official Debian packages with high relevance
abinit
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Versions of package abinit |
Release | Version | Architectures |
sid | 9.10.4-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 7.8.2-2 | amd64,armel,armhf,i386 |
stretch | 8.0.8-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 8.8.4-2 | amd64,arm64,armhf,i386 |
bullseye | 9.2.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 9.6.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 10.3.0 |
Debtags of package abinit: |
field | chemistry, physics |
role | program |
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License: DFSG free
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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)
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ase
Atomic Simulation Environment
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Versions of package ase |
Release | Version | Architectures |
bookworm | 3.22.1-3 | all |
bullseye | 3.21.1-2 | all |
sid | 3.23.0-1 | all |
trixie | 3.23.0-1 | all |
buster | 3.17.0-2 | all |
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License: DFSG free
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ASE is an Atomic Simulation Environment written in the Python programming
language with the aim of setting up, stearing, and analyzing atomic
simulations. ASE is part of CAMPOS, the CAMP Open Source project.
ASE contains Python interfaces to several different electronic structure
codes including Abinit, Asap, Dacapo, Elk, GPAW and SIESTA.
This package provides the executable scripts.
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avogadro
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Versions of package avogadro |
Release | Version | Architectures |
stretch | 1.2.0-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.0.3-10.1 | amd64,armel,armhf,i386 |
buster | 1.2.0-4 | amd64,arm64,armhf,i386 |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.97.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
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License: DFSG free
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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.
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binoculars
Surface X-ray diffraction 2D detector data reduction
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Versions of package binoculars |
Release | Version | Architectures |
buster | 0.0.4-1 | all |
sid | 0.0.19-1 | all |
bullseye | 0.0.6-1 | all |
bookworm | 0.0.13-1 | all |
bookworm-backports | 0.0.19-1~bpo12+1 | all |
trixie | 0.0.19-1 | all |
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License: DFSG free
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BINoculars is a tool for data reduction and analysis of large sets of
surface diffraction data that have been acquired with a
two-dimensional X-ray detector. The intensity of each pixel of a
two-dimensional detector is projected onto a three-dimensional grid
in reciprocal-lattice coordinates using a binning algorithm. This
allows for fast acquisition and processing of high-resolution data
sets and results in a significant reduction of the size of the data
set. The subsequent analysis then proceeds in reciprocal space. It
has evolved from the specific needs of the ID03 beamline at the ESRF,
but it has a modular design and can be easily adjusted and extended
to work with data from other beamlines or from other measurement
techniques.
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cadabra
??? missing short description for package cadabra :-(
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Versions of package cadabra |
Release | Version | Architectures |
bullseye | 1.46-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.46-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.39-0.2 | amd64,armel,armhf,i386 |
buster | 1.46-5 | amd64,arm64,armhf,i386 |
bookworm | 1.46-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package cadabra: |
field | mathematics |
role | program |
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License: DFSG free
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cbflib-bin
utilities to manipulate CBF files
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Versions of package cbflib-bin |
Release | Version | Architectures |
stretch | 0.9.2.2-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.9.7+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 0.9.7+dfsg1-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.9.6+dfsg1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.9.5.18+dfsg1-1 | amd64,arm64,armhf,i386 |
jessie | 0.9.2.2-1 | amd64,armel,armhf,i386 |
sid | 0.9.7+dfsg1-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package cbflib-bin: |
role | program |
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License: DFSG free
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CBFlib is a library of ANSI-C functions providing a simple mechanism
for accessing Crystallographic Binary Files (CBF files) and
Image-supporting CIF (imgCIF) files.
This package contains various utility programs.
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cif-linguist
transform CIF data among CIF formats and dialects
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Versions of package cif-linguist |
Release | Version | Architectures |
sid | 0.4.2-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.4.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 0.4.2-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.4.2-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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The CIF API provides a standard C interface for reading, writing, and
manipulating Crystallographic Information Files (CIFs). It is targeted
in particular at CIF 2.0, but it provides support for CIF 1.1 and earlier
as well.
This package contains cif_linguist, an experimental program for converting
data between various versions of the CIF format.
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cod-tools
tools for manipulating CIF format files
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Versions of package cod-tools |
Release | Version | Architectures |
sid | 3.10.0+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.1.0+dfsg-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.3+dfsg-3 | amd64,arm64,armhf,i386 |
trixie | 3.10.0+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.7.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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cod-tools is a set of Perl modules and command line tools for
manipulating Crystallographic Information Format (CIF) v1.1 and v2.0
files.
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cp2k
Ab Initio Molecular Dynamics
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Versions of package cp2k |
Release | Version | Architectures |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
buster | 6.1-2 | amd64,arm64,armhf,i386 |
upstream | 2024.3 |
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License: DFSG free
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CP2K is a program to perform simulations of solid state, liquid, molecular and
biological systems. It is especially aimed at massively parallel and linear
scaling electronic structure methods and state-of-the-art ab-initio molecular
dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on
pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian
calculations as well. Features include:
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
- Density-Functional Theory (DFT) energies and forces
- Hartree-Fock (HF) energies and forces
- Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
- Random Phase Approximation (RPA) energies
- Gas phase or Periodic boundary conditions (PBC)
- Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave
approach (GPW/GAPW)
- Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core
corrected (NLCC) pseudopotentials, or all-electron calculations
- Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
- Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the meta-GGA XC functional TPSS
- Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
B3LYP, PBE0 and MCY3
- Double-hybrid XC functionals including B2PLYP and B2GPPLYP
- Additional XC functionals via LibXC
- Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
- Non-local van der Waals corrections for XC functionals including B88-vdW,
PBE-vdW and B97X-D
- DFT+U (Hubbard) correction
- Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and
for MP2/RPA via Resolution-of-identity (RI)
- Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
matrix computation
- Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) self-consistent field (SCF) minimizer
- Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
- Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear
scaling of molecular systems
- Excited states via time-dependent density-functional perturbation theory
(TDDFPT)
Ab-initio Molecular Dynamics:
- Born-Oppenheimer Molecular Dynamics (BOMD)
- Ehrenfest Molecular Dynamics (EMD)
- PS extrapolation of initial wavefunction
- Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
- Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics
(Second-Generation Car-Parrinello Molecular Dynamics (SGCP))
Mixed quantum-classical (QM/MM) simulations:
- Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
- Linear-scaling electrostatic coupling treating of periodic boundary
conditions
- Adaptive QM/MM
Further Features include:
- Single-point energies, geometry optimizations and frequency calculations
- Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
- Global optimization of geometries
- Solvation via the Self-Consistent Continuum Solvation (SCCS) model
- Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations, density-functional tight-binding (DFTB) and
self-consistent-polarization tight-binding (SCP-TB), with or without
periodic boundary conditions
- Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
- Metadynamics including well-tempered Metadynamics for Free Energy
calculations
- Classical Force-Field (MM) simulations
- Monte-Carlo (MC) KS-DFT simulations
- Static (e.g. spectra) and dynamical (e.g. diffusion) properties
- ATOM code for pseudopotential generation
- Integrated molecular basis set optimization
CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).
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drawxtl
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Versions of package drawxtl |
Release | Version | Architectures |
sid | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 5.5-3 | amd64,arm64,armhf,i386 |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.5-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package drawxtl: |
interface | x11 |
role | program |
uitoolkit | glut |
x11 | application |
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License: DFSG free
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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.
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etsf-io
Binary tools to check, merge and read ETSF files
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Versions of package etsf-io |
Release | Version | Architectures |
sid | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.0.4-4 | amd64,arm64,armhf,i386 |
stretch | 1.0.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.0.3-4 | amd64,armel,armhf,i386 |
bookworm | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.0.4-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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The European Theoretical Spectroscopy Facility (ETSF) is a European
network dedicated to providing support and services for ongoing
research in academic, government and industrial laboratories.
The ETSF is divided into 7 beamlines, each of which is concerned with
a specific scientific topic:
- Optics ;
- Energy Loss Spectroscopy ;
- Quantum Transport ;
- Time-resolved Spectroscopy ;
- Photo-emission Spectroscopy ;
- Vibrational Spectroscopy ;
- X-Rays Spectroscopy.
To allow the adoption of its recommendations about standardization, the
ETSF proposes different libraries and tools implementing or using these
specifications, as well as widely usable pieces of software.
ETSF_IO is a library of F90 routines to read/write the ETSF file format.
This package contains the user tools to:
- check file conformance to the specifications;
- extract data from files;
- merge multiple files from parallel runs, as specified in the
specifications.
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feynmf
파인먼 다이어그램을 만들기 위한 LaTeX 매크로 집합
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Versions of package feynmf |
Release | Version | Architectures |
jessie | 1.08-9 | all |
bullseye | 1.08-12 | all |
sid | 1.08-14 | all |
bookworm | 1.08-14 | all |
trixie | 1.08-14 | all |
buster | 1.08-11 | all |
stretch | 1.08-10 | all |
Debtags of package feynmf: |
field | physics |
made-of | tex |
works-with | text |
works-with-format | tex |
|
License: DFSG free
|
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.
|
|
finalcif
editor for Crystallographic Information Format
|
Versions of package finalcif |
Release | Version | Architectures |
bookworm | 113+dfsg-2 | all |
sid | 137+dfsg-2 | all |
trixie | 137+dfsg-2 | all |
upstream | 144 |
|
License: DFSG free
|
Finalcif is a full-featured CIF file editor to make editing and validation of
CIF files easy. It collects all the information from a work folder needed in
order to finalize a CIF file for publication. In any case, one can also import
a valid CIF file to complete the information. In ideal cases, it takes one
click to have a publication-ready file.
Essentially, one should have the corresponding CIF file for FinalCif in its
original 'work' folder, which contains all other files such as SAINT list
files, SADABS list file, SHELX list files, etc. that led to this CIF file.
Checking the final CIF file with the IUCr CheckCIF server is a one-click
problem in FinalCif. One gets a web and PDF report or just a local PLATON CIF
check for computers without internet.
FinalCif generates beautiful CIF reports in seconds for publication as MS Word
files (also compatible with Openoffice etc.). The report includes tables of
structure properties like R-values or atom parameters and a report text about
the experiment conditions.
The button "save cif file" saves the current file under 'name'-finalcif.cif.
FinalCif will never make changes to the original CIF file.
|
|
fityk
general-purpose nonlinear curve fitting and data analysis
|
Versions of package fityk |
Release | Version | Architectures |
sid | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.3.2-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.3.1-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.3.2-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.3.1-3 | amd64,arm64,armhf,i386 |
stretch | 1.3.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.2.1-0.1 | amd64,armel,armhf,i386 |
Debtags of package fityk: |
field | chemistry, physics |
interface | x11 |
role | program |
science | calculation, modelling, plotting |
scope | utility |
uitoolkit | ncurses, wxwidgets |
x11 | application |
|
License: DFSG free
|
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.
|
|
garlic
visualization program for biomolecules
|
Versions of package garlic |
Release | Version | Architectures |
bullseye | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.6-1.1 | amd64,armel,armhf,i386 |
stretch | 1.6-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.6-3 | amd64,arm64,armhf,i386 |
Debtags of package garlic: |
field | biology, chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
|
License: DFSG free
|
Garlic is written for the investigation of membrane proteins. It may be
used to visualize other proteins, as well as some geometric objects.
This version of garlic recognizes PDB format version 2.1. Garlic may
also be used to analyze protein sequences.
It only depends on the X libraries, no other libraries are needed.
Features include:
- The slab position and thickness are visible in a small window.
- Atomic bonds as well as atoms are treated as independent drawable
objects.
- The atomic and bond colors depend on position. Five mapping modes
are available (as for slab).
- Capable to display stereo image.
- Capable to display other geometric objects, like membrane.
- Atomic information is available for atom covered by the mouse
pointer. No click required, just move the mouse pointer over the
structure!
- Capable to load more than one structure.
- Capable to draw Ramachandran plot, helical wheel, Venn diagram,
averaged hydrophobicity and hydrophobic moment plot.
- The command prompt is available at the bottom of the main window.
It is able to display one error message and one command string.
Please cite:
Damir Zucic and Davor Juretic:
Precise Annotation of Transmembrane Segments with Garlic - a Free Molecular Visualization Program
(eprint)
Croatica Chemica Acta
77(1-2):397-401
(2004)
|
|
gdis
|
Versions of package gdis |
Release | Version | Architectures |
bookworm | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.90-5 | amd64,arm64,armhf,i386 |
stretch | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.90-5 | amd64,armel,armhf,i386 |
Debtags of package gdis: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
분리된 분자, 주기 시스템 및 결정 습관을 표시하고 조작하기 위한 GTK+ 기반 프로그램. 개발 중이지만 그럼에도 상당한 기능을 가지고 있습니다. 아래와 같은 기능을 포함합니다:
- 여러 파일 형식 지원 (CIF, BIOSYM, XYZ, XTL, MARVIN, GULP)
- 간단한 분자 생성 및 조작 도구
- 분자 역학 시뮬레이션을 위해 시작 구성을 생성하는 대화 상자
- 시각화를 위한 다양한 도구 (기하학적 정보, 영역 강조 표시등)
- BIOSYM 파일 애니메이션 (렌더링된 애니메이션도 있음, 아래 참조)
GDIS를 사용하면 다른 패키지들을 통해 다음 기능을 수행할 수 있습니다:
- 모델 렌더링 (POVRay 제공)
- 에너지 최소화 (GULP 제공)
- 형태 계산 (cdd 제공)
- 공간 그룹 처리 (SgInfo 제공)
- 주기율표 보기 (GPeriodic 제공)
- PDB와 같은, 추가 파일 시스템 로드 (Babel 제공)
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|
ggobi
|
Versions of package ggobi |
Release | Version | Architectures |
bullseye | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.1.12-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.1.12-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 2.1.11-1 | amd64,armel,armhf,i386 |
stretch | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.11-2 | amd64,arm64,armhf,i386 |
bookworm | 2.1.11-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package ggobi: |
field | statistics |
role | program |
uitoolkit | gtk |
use | viewing |
works-with-format | xml |
|
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
|
Versions of package ghemical |
Release | Version | Architectures |
buster | 3.0.0-4 | amd64,arm64,armhf,i386 |
sid | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.0.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package ghemical: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
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.
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gnuplot
Command-line driven interactive plotting program.
|
Versions of package gnuplot |
Release | Version | Architectures |
stretch | 5.0.5+dfsg1-6+deb9u1 | all |
jessie-security | 4.6.6-2+deb8u1 | all |
jessie | 4.6.6-2 | all |
buster | 5.2.6+dfsg1-1+deb10u1 | all |
bullseye | 5.4.1+dfsg1-1+deb11u1 | all |
bookworm | 5.4.4+dfsg1-2 | all |
trixie | 6.0.0+dfsg1-3 | all |
sid | 6.0.0+dfsg1-3 | all |
upstream | 6.0.rc3 |
Debtags of package gnuplot: |
field | mathematics |
interface | commandline |
role | dummy, metapackage |
use | converting |
works-with | image, image:vector |
|
License: DFSG free
|
Gnuplot is a portable command-line driven interactive data and function
plotting utility that supports lots of output formats, including drivers
for many printers, (La)TeX, (x)fig, Postscript, and so on. The X11-output
is packaged in gnuplot-x11.
Data files and self-defined functions can be manipulated by the internal
C-like language. Can perform smoothing, spline-fitting, or nonlinear fits,
and can work with complex numbers.
This metapackage is to install a full-featured gnuplot (-qt, -x11 or -nox).
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gpaw
DFT and beyond within the projector-augmented wave method
|
Versions of package gpaw |
Release | Version | Architectures |
sid | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
stretch | 1.1.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 21.1.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.5.1-1 | amd64,arm64,armhf,i386 |
bookworm | 22.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
A density-functional theory (DFT) Python code
based on the projector-augmented wave (PAW) method and the
atomic simulation environment (ASE). It uses real-space uniform grids and
multigrid methods, atom-centered basis-functions or plane-waves.
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gperiodic
|
Versions of package gperiodic |
Release | Version | Architectures |
sid | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 3.0.3-1 | amd64,arm64,armhf,i386 |
stretch | 2.0.10-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.0.10-7 | amd64,armel,armhf,i386 |
Debtags of package gperiodic: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
GPeriodic은 화학 원소의 주기율표를 통해 검색하고, 각 요소의 자세한 정보를
볼 수 있도록 하는 작은 X/GTK+ 기반 프로그램입니다.
118 요소는 현재 리스트되어 있습니다.
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grace
XY graphing and plotting tool
|
Versions of package grace |
Release | Version | Architectures |
stretch | 5.1.25-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.1.25-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.1.25-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 5.1.25-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 5.1.25-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 5.1.24-3 | amd64,armel,armhf,i386 |
buster | 5.1.25-6 | amd64,arm64,armhf,i386 |
Debtags of package grace: |
field | mathematics |
interface | x11 |
role | program |
scope | application |
uitoolkit | motif |
use | editing, learning, printing |
works-with | image, image:vector, text |
works-with-format | postscript |
x11 | application |
|
License: DFSG free
|
Grace is a point-and-click tool that allows the user to draw X-Y plots.
This is the program formerly known as Xmgr.
A few of its features are: User defined scaling, tick marks, labels,
symbols, line styles, colors, polynomial regression, splines, running
averages, DFT/FFT, cross/auto-correlation, batch mode for unattended
plotting, and hardcopy support for PostScript, FrameMaker and several image
formats.
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graphviz
rich set of graph drawing tools
|
Versions of package graphviz |
Release | Version | Architectures |
sid | 2.42.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.38.0-17 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.38.0-7 | amd64,armel,armhf,i386 |
stretch-security | 2.38.0-17+deb9u1 | amd64,arm64,armel,armhf,i386 |
trixie | 2.42.4-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.42.2-7+deb12u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.42.2-5+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster-security | 2.40.1-6+deb10u1 | amd64,arm64,armhf,i386 |
buster | 2.40.1-6+deb10u1 | amd64,arm64,armhf,i386 |
experimental | 12.1.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 12.2.0 |
Debtags of package graphviz: |
field | mathematics |
interface | commandline, x11 |
role | program |
science | visualisation |
scope | utility |
uitoolkit | athena, tk |
use | viewing |
works-with | graphs, image, image:raster, image:vector |
x11 | application |
|
License: DFSG free
|
Graph drawing addresses the problem of visualizing structural information
by constructing geometric representations of abstract graphs and networks.
Automatic generation of graph drawings has important applications in key
technologies such as database design, software engineering, VLSI and
network design and visual interfaces in other domains. Situations where
these tools might be particularly useful include:
- you would like to restructure a program and first need to understand
the relationships between its types, procedures, and source files
- you need to find the bottlenecks in an Internet backbone - not only
individual links, but their relationships
- you're debugging a protocol or microarchitecture represented as a
finite state machine and need to figure out how a certain
error state arises
- you would like to browse a database schema, knowledge base, or
distributed program represented graphically
- you would like to see an overview of a collection of linked documents
- you would like to discover patterns and communities of interest in a
database of telephone calls or e-mail messages
This package contains the command-line tools.
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gsl-bin
GNU Scientific Library (GSL) -- binary package
|
Versions of package gsl-bin |
Release | Version | Architectures |
buster | 2.5+dfsg-6 | amd64,arm64,armhf,i386 |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
stretch | 2.3+dfsg-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 2.8+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2.8+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.7.1+dfsg-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.6+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster-security | 2.5+dfsg-6+deb10u1 | amd64,arm64,armhf,i386 |
Debtags of package gsl-bin: |
devel | lang:c |
field | mathematics |
interface | commandline |
role | program |
scope | utility |
suite | gnu |
|
License: DFSG free
|
The GNU Scientific Library (GSL) is a collection of routines for
numerical analysis. The routines are written from scratch by the GSL
team in C, and present a modern API for C programmers, while allowing
wrappers to be written for very high level languages.
This package provides several example binaries.
URL: http://www.gnu.org/software/gsl/
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gwyddion
Scanning Probe Microscopy visualization and analysis tool
|
Versions of package gwyddion |
Release | Version | Architectures |
jessie | 2.38-2 | amd64,armel,armhf,i386 |
buster | 2.52-1 | amd64,arm64,armhf,i386 |
bullseye | 2.57-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.62-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.66-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.66-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.47-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package gwyddion: |
field | physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | analysing, viewing |
works-with | image, image:raster |
x11 | application |
|
License: DFSG free
|
Gwyddion is a modular program for Scanning Probe Microscopy (SPM) data
visualization and analysis. It is primarily intended for analysis of height
field data obtained by microscopy techniques like
- Atomic Force Microscopy (AFM),
- Magnetic Force Microscopy (MFM),
- Scanning Tunneling Microscopy (STM),
- Near-field Scanning Optical Microscopy (SNOM or NSOM)
and others. However, it can be used for arbitrary height field and
image analysis.
This package contains the main application and its modules. It also contains
a GNOME (and Xfce) thumbnailer which creates previews for all file types known
to Gwyddion.
|
|
libblas3
|
Versions of package libblas3 |
Release | Version | Architectures |
buster | 3.8.0-2 | amd64,arm64,armhf,i386 |
bullseye | 3.9.0-3+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.11.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
trixie | 3.12.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 3.12.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.2.20110419-10 | amd64,armel,armhf,i386 |
Debtags of package libblas3: |
role | shared-lib |
|
License: DFSG free
|
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.
Please cite:
E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen:
LAPACK Users' Guide
(1999)
|
|
libgsl0ldbl
??? missing short description for package libgsl0ldbl :-(
|
Versions of package libgsl0ldbl |
Release | Version | Architectures |
jessie | 1.16+dfsg-2 | amd64,armel,armhf,i386 |
Debtags of package libgsl0ldbl: |
field | mathematics |
role | shared-lib |
suite | gnu |
works-with | software:running |
|
License: DFSG free
|
|
|
liblapack3
|
Versions of package liblapack3 |
Release | Version | Architectures |
trixie | 3.12.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.11.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 3.5.0-4 | amd64,armel,armhf,i386 |
bullseye | 3.9.0-3+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.8.0-2 | amd64,arm64,armhf,i386 |
sid | 3.12.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 3.7.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package liblapack3: |
role | shared-lib |
|
License: DFSG free
|
LAPACK 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.
Please cite:
E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney and D. Sorensen:
LAPACK Users' Guide
(1999)
|
|
libssm-bin
macromolecular superposition library - binaries
|
Versions of package libssm-bin |
Release | Version | Architectures |
buster | 1.4.0-1 | amd64,arm64,armhf,i386 |
bookworm | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.4.0-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
SSM is a macromolecular coordinate superposition library, written by
Eugene Krissinel of the EBI.
The library implements the SSM algorithm of protein structure
comparison in three dimensions, which includes an original procedure
of matching graphs built on the protein's secondary-structure
elements, followed by an iterative three-dimensional alignment of
protein backbone Calpha atoms.
This package contains the binaries of the libraries
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mayavi2
scientific visualization package for 2-D and 3-D data
|
Versions of package mayavi2 |
Release | Version | Architectures |
bullseye | 4.7.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 4.3.1-3.1 | amd64,armel,armhf,i386 |
stretch | 4.5.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 4.5.0-1 | amd64,arm64,armhf,i386 |
bookworm | 4.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.8.2-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 4.8.2-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
Debtags of package mayavi2: |
devel | examples, lang:python |
role | program |
use | viewing |
|
License: DFSG free
|
MayaVi2 is a cross-platform tool for 2-D and 3-D scientific data
visualization. Its features include:
- Visualization of scalar, vector and tensor data in 2 and 3 dimensions
- Easy scriptability using Python
- Easy extendability via custom sources, modules, and data filters
- Reading several file formats: VTK (legacy and XML), PLOT3D, etc.
- Saving of visualizations
- Saving rendered visualization in a variety of image formats.
MayaVi2 has been designed with scriptability and extensibility in
mind. While the mayavi2 application is usable by itself, it may be
used as an Envisage plugin which allows it to be embedded in user
applications natively. Alternatively, it may be used as a
visualization engine for any application.
This package also provides TVTK, which wraps VTK objects to provide a
convenient, Pythonic API, while supporting Traits attributes and
NumPy/SciPy arrays. TVTK is implemented mostly in pure Python, except
for a small extension module.
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mpich
??? missing short description for package mpich :-(
|
Versions of package mpich |
Release | Version | Architectures |
experimental | 4.2.1-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 4.0.2-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.4.1-5~deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.3-3 | amd64,arm64,armhf,i386 |
trixie | 4.2.0-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 3.2-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 4.2.0-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 3.1-5 | amd64,armel,armhf,i386 |
upstream | 4.2.3 |
Debtags of package mpich: |
admin | benchmarking, monitoring |
network | hiavailability, load-balancing, scanner |
scope | utility |
use | transmission |
|
License: DFSG free
|
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mpqc
Massively Parallel Quantum Chemistry Program
|
Versions of package mpqc |
Release | Version | Architectures |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package mpqc: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (HF)
- Density Functional Theory (DFT)
- Closed shell second-order Moeller-Plesset perturbation theory (MP2)
Additionally, it can compute energies for the following methods:
- Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
- Second order open shell pertubation theory (OPT2[2])
- Z-averaged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
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nco
Command-line operators to analyze netCDF files
|
Versions of package nco |
Release | Version | Architectures |
stretch-backports | 4.7.9-1~bpo9+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 4.7.9-1 | amd64,arm64,armhf,i386 |
stretch | 4.6.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.9.7-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.1.4-1+deb12u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 5.2.9-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 5.2.9-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 4.4.2-1 | amd64,armel,armhf,i386 |
Debtags of package nco: |
field | meteorology |
interface | commandline |
role | program |
scope | utility |
|
License: DFSG free
|
NCO is a suite of programs known as operators. The operators are stand-alone,
command-line programs executable in a POSIX shell. Operators take one or more
netCDF files as input, perform operations (e.g., averaging, hyperslabbing),
and produce a netCDF output file. NCO was originally designed to manipulate and
analyze climate data, though it works on any netCDF format datasets.
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ncview
X11 visual browser for NetCDF format files
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Versions of package ncview |
Release | Version | Architectures |
sid | 2.1.10+ds-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.93g-1 | amd64,armel,armhf,i386 |
trixie | 2.1.10+ds-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.1.7+ds-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.8+ds-3 | amd64,arm64,armhf,i386 |
bullseye | 2.1.8+ds-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.1.8+ds-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package ncview: |
field | meteorology |
interface | x11 |
role | program |
uitoolkit | athena |
use | viewing |
x11 | application |
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License: DFSG free
|
You would use ncview to get a quick and easy, push-button look at
your NetCDF files. You can view simple movies of the data, view along various
dimensions, take a look at the actual data values, change color maps, invert
the data and other simple visual operations.
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netcdf-bin
Programs for reading and writing NetCDF files
|
Versions of package netcdf-bin |
Release | Version | Architectures |
bookworm | 4.9.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.9.2-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 4.6.2-1 | amd64,arm64,armhf,i386 |
jessie | 4.1.3-7.2 | amd64,armel,armhf,i386 |
experimental | 4.9.3~rc1-1~exp1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 4.9.2-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 4.4.1.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.7.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 4.9.3~rc1 |
Debtags of package netcdf-bin: |
interface | commandline |
role | program |
scope | utility |
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License: DFSG free
|
Contains the programs ncdump and ncgen which convert NetCDF
files to ASCII and back, respectively. NetCDF (network Common Data
Form) is an interface for scientific data access and a
freely-distributed software library that provides an implementation
of the interface. The netCDF library also defines a
machine-independent format for representing scientific data.
Together, the interface, library, and format support the creation,
access, and sharing of scientific data.
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nexus-tools
NeXus scientific data file format - applications
|
Versions of package nexus-tools |
Release | Version | Architectures |
bookworm | 4.4.3-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 4.4.3-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 4.4.3-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 4.4.3-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 4.3.2-svn1921-2 | amd64,armel,armhf,i386 |
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License: DFSG free
|
NeXus is a common data format for neutron, X-ray, and muon science. It
is being developed as an international standard by scientists and
programmers representing major scientific facilities in Europe, Asia,
Australia, and North America in order to facilitate greater cooperation
in the analysis and visualization of neutron, X-ray, and muon data.
This is the package containing some applications for reading and writing
NeXus files.
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octave
GNU Octave language for numerical computations
|
Versions of package octave |
Release | Version | Architectures |
buster | 4.4.1-5 | amd64,arm64,armhf,i386 |
stretch-backports | 4.4.1-4~bpo9+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el |
bullseye | 6.2.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 4.0.3-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster-backports | 5.2.0-3~bpo10+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 3.8.2-4 | amd64,armel,armhf,i386 |
bookworm | 7.3.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch-backports | 4.4.0-3~bpo9+1 | s390x |
trixie | 9.2.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 9.2.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package octave: |
field | mathematics |
role | program |
suite | gnu |
|
License: DFSG free
|
Octave is a (mostly MATLAB® compatible) high-level language, primarily
intended for numerical computations. It provides a convenient command-line
interface for solving linear and nonlinear problems numerically.
Octave can be dynamically extended with user-supplied C++ files.
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openkim-models
Models and model-drivers for KIM-API
|
Versions of package openkim-models |
Release | Version | Architectures |
bullseye | 2021.01.28-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2021.01.28-2.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster-backports | 2021.01.28-2~bpo10+1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 2021.01.28-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2021.01.28-2.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
|
The KIM API is an Application Programming Interface for atomistic simulations.
The API provides a standard for exchanging information between atomistic
simulation codes (molecular dynamics, molecular statics, lattice dynamics,
Monte Carlo, etc.) and interatomic models (potentials or force fields).
It also includes a set of library routines for using the API with
bindings for:
FORTRAN 77, Fortran 90/95, Fortran 2003
C, C++
Atomistic simulation codes that support the KIM API work seamlessly with the
KIM-compliant interatomic models (KIM Models) distributed on this website.
The interface is computationally efficient and often requires relatively minor
changes to existing codes.
This package contains models and model-drivers for KIM-API
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openmpi-bin
high performance message passing library -- binaries
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Versions of package openmpi-bin |
Release | Version | Architectures |
sid | 4.1.6-13.3 | armel,armhf,i386 |
bullseye | 4.1.0-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.6.5-9.1+deb8u1 | amd64,armel,armhf,i386 |
experimental | 5.0.5-5 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 5.0.5-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
buster | 3.1.3-11 | amd64,arm64,armhf,i386 |
bookworm | 4.1.4-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 4.1.6-13.3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.0.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package openmpi-bin: |
admin | cluster |
field | biology, chemistry, mathematics, physics |
interface | commandline |
role | program |
scope | utility |
|
License: DFSG free
|
Open MPI is a project combining technologies and resources from several other
projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) in order to build the best
MPI library available. A completely new MPI-3.1 compliant implementation, Open
MPI offers advantages for system and software vendors, application developers
and computer science researchers.
Features:
- Full MPI-3.1 standards conformance
- Thread safety and concurrency
- Dynamic process spawning
- High performance on all platforms
- Reliable and fast job management
- Network and process fault tolerance
- Support network heterogeneity
- Single library supports all networks
- Run-time instrumentation
- Many job schedulers supported
- Internationalized error messages
- Component-based design, documented APIs
This package contains the Open MPI utility programs.
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openmx
package for nano-scale material simulations
|
Versions of package openmx |
Release | Version | Architectures |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armhf,i386 |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
Debtags of package openmx: |
field | chemistry, physics |
|
License: DFSG free
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OpenMX (Open source package for Material eXplorer) is a program package for
nano-scale material simulations based on density functional theories (DFT),
norm-conserving pseudopotentials and pseudo-atomic localized
basis functions. Since the code is designed for the realization of
large-scale ab initio calculations on parallel computers, it is anticipated
that OpenMX can be a useful and powerful tool for nano-scale material sciences
in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic
materials, and nanoscale conductors.
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psi3
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Versions of package psi3 |
Release | Version | Architectures |
buster | 3.4.0-6 | amd64,arm64,armhf,i386 |
jessie | 3.4.0-5 | amd64,armel,armhf,i386 |
sid | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package psi3: |
field | chemistry, physics |
interface | commandline |
role | program |
science | calculation |
scope | suite |
use | calculating |
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License: DFSG free
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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
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python3-lmfit
Least-Squares Minimization with Constraints (Python 3)
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Versions of package python3-lmfit |
Release | Version | Architectures |
buster | 0.9.11+dfsg-2 | all |
trixie | 1.2.2-3 | all |
jessie | 0.8.0+dfsg.1-1 | all |
bookworm | 1.1.0-1 | all |
bullseye | 1.0.1-6 | all |
stretch | 0.9.5+dfsg-2 | all |
sid | 1.2.2-3 | all |
upstream | 1.3.2 |
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License: DFSG free
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The lmfit Python package provides a simple, flexible interface to
non-linear optimization or curve fitting problems. The package
extends the optimization capabilities of scipy.optimize by replacing
floating pointing values for the variables to be optimized with
Parameter objects. These Parameters can be fixed or varied, have
upper and/or lower bounds placed on its value, or written as an
algebraic expression of other Parameters.
The principal advantage of using Parameters instead of simple
variables is that the objective function does not have to be
rewritten to reflect every change of what is varied in the fit, or
what relationships or constraints are placed on the Parameters. This
means a scientific programmer can write a general model that
encapsulates the phenomenon to be optimized, and then allow user of
that model to change what is varied and fixed, what range of values
is acceptable for Parameters, and what constraints are placed on the
model. The ease with which the model can be changed also allows one
to easily test the significance of certain Parameters in a fitting
model.
The lmfit package allows a choice of several optimization methods
available from scipy.optimize. The default, and by far best tested
optimization method used is the Levenberg-Marquardt algorithm from
MINPACK-1 as implemented in scipy.optimize.leastsq. This method
is by far the most tested and best support method in lmfit, and much
of this document assumes this algorithm is used unless explicitly
stated. An important point for many scientific analysis is that this
is only method that automatically estimates uncertainties and
correlations between fitted variables from the covariance matrix
calculated during the fit.
A few other optimization routines are also supported, including
Nelder-Mead simplex downhill, Powell's method, COBYLA, Sequential
Least Squares methods as implemented in scipy.optimize.fmin, and
several others from scipy.optimize. In their native form, some of
these methods setting allow upper or lower bounds on parameter
variables, or adding constraints on fitted variables. By using
Parameter objects, lmfit allows bounds and constraints for all of
these methods, and makes it easy to swap between methods without
hanging the objective function or set of Parameters.
Finally, because the approach derived from MINPACK-1 usin the
covariance matrix to determine uncertainties is sometimes questioned
(and sometimes rightly so), lmfit supports methods to do a brute
force search of the confidence intervals and correlations for sets of
parameters.
This is the Python 3 version of the package.
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python3-scipy
scientific tools for Python 3
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Versions of package python3-scipy |
Release | Version | Architectures |
experimental | 1.14.0-1exp5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 0.14.0-2 | amd64,armel,armhf,i386 |
buster | 1.1.0-7 | amd64,arm64,armhf,i386 |
trixie | 1.13.1-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.13.1-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.10.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.6.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.18.1-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
upstream | 1.14.1 |
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License: DFSG free
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SciPy supplements the popular NumPy module (python-numpy package), gathering a
variety of high level science and engineering modules together as a single
package.
SciPy is a set of Open Source scientific and numeric tools for Python. It
currently supports special functions, integration, ordinary differential
equation (ODE) solvers, gradient optimization, genetic algorithms, parallel
programming tools, an expression-to-C++ compiler for fast execution, and
others.
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python3-sympy
Computer Algebra System (CAS) in Python (Python 3)
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Versions of package python3-sympy |
Release | Version | Architectures |
buster | 1.3-2 | all |
sid | 1.13.3-1 | all |
trixie | 1.13.3-1 | all |
bookworm | 1.11.1-1 | all |
bullseye | 1.7.1-3 | all |
stretch | 1.0-3 | all |
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License: DFSG free
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SymPy is a Python library for symbolic mathematics (manipulation). It aims to
become a full-featured computer algebra system (CAS) while keeping the code as
simple as possible in order to be comprehensible and easily extensible. SymPy
is written entirely in Python and does not require any external libraries,
except optionally for plotting support.
This package contains the Python 3 version of sympy.
The package is enhanced by the following packages:
texmacs-bin
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pyxplot
data plotting program producing publication-quality output
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Versions of package pyxplot |
Release | Version | Architectures |
bullseye | 0.9.2-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.9.2-8 | amd64,arm64,armhf,i386 |
sid | 0.9.2-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.9.2-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 0.9.2-5 | amd64,armel,armhf,i386 |
stretch | 0.9.2-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.9.2-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package pyxplot: |
interface | commandline, text-mode |
role | program |
science | plotting, visualisation |
use | converting, viewing |
works-with | text |
works-with-format | pdf, plaintext, postscript |
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License: DFSG free
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Pyxplot is a multi-purpose graph plotting tool, scientific scripting language,
vector graphics suite, and data processing package. Its interface is designed
to make common tasks -- e.g., plotting labelled graphs of data -- accessible
via short, simple, intuitive commands.
Pyxplot produces publication-quality figures. To this end, text is rendered
with all of the beauty and flexibility of the LaTeX typesetting environment.
Extensive documentation and examples can be found in the pyxplot-doc package.
A gallery of sample plots is available from the project's web site.
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quantum-espresso
전자 구조 및 Ab-Initio Molecular Dynamics Suite
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Versions of package quantum-espresso |
Release | Version | Architectures |
buster | 6.3-4 | amd64,arm64,armhf,i386 |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x |
bullseye | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package quantum-espresso: |
role | program |
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License: DFSG free
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Quantum ESPRESSO (이전에는 PWscf로 알려져 있음)은 나노스케일에서 전자 구조 계산 및 재료 모델링을 위한 통합 컴퓨터 코드 모음입니다. 밀도 함수 이론, 평면파, 의사 전위 (표준 보존, 울트라소프트, PAW 모두)를 기반으로 합니다
기능은 아래와 같습니다:
- 평면파 자체 일관된 총 에너지, 힘 및 응력을 사용해서 지상 상태 단일 지점 및 대역 구조 계산
- 분리가능한 표준 보존 및 울트라소프트 (밴더빌드) 의사 전위, PAW (Projector Augmented Waves)
- LDA 부터 일반화 기울기 보정 (PW91, PBE, B88-P86, BLYP), meta-GGA, 정확한 교환 (HF) 및
하이브리드 기능 (PBE0, B3LYP, HSE)
- Car-Parrinello 및 Born-Oppenheimer 분자 역학
- 전환 상태 및 최소 에너지 경로를 포함한 구조 최적화
- 스핀 궤도 결합 및 비공선 자기
- 포논 주파수 및 고유 벡터, 유효 전하 및 유전체 텐서, 적외선 및 라만 단면, EPR 및 NMR 화학적
이동을 포함한 응답 특성
- K- 및 L1-에지 X-ray 흡수 스펙트럼 (XAS) 및 전자 여기와 같은 분광 특성
Please cite:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch:
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J. Phys. Condens. Matter
21:395502
(2009)
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sasview
Small Angle Scattering Analysis suite
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Versions of package sasview |
Release | Version | Architectures |
bullseye | 5.0.3-3 | all |
trixie | 5.0.6-4 | all |
bookworm | 5.0.5-5 | all |
experimental | 5.0.5-2 | all |
sid | 5.0.6-4 | all |
buster | 4.2.1-1 | all |
upstream | 6.0.0 |
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License: DFSG free
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SasView is software for the analysis of Small-Angle Scattering (SAS)
data.
It fits analytic functions describing different types of material
microstructure to experimental data in order to determine the shape,
size and degree of ordering.
SasView also includes tools for calculating scattering length
densities, slit sizes, resolution, fringe thicknesses/d-spacings, the
(Porod) invariant ('total scattering'), and distance distribution
functions.
SasView is a Small Angle Scattering Analysis Software Package,
originally developed as part of the NSF DANSE project under the name
SansView, now managed by an international collaboration of facilities.
This package installs the sasview executable script.
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science-numericalcomputation
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Versions of package science-numericalcomputation |
Release | Version | Architectures |
trixie | 1.14.6 | all |
buster | 1.10 | all |
bullseye | 1.14.2 | all |
jessie | 1.4 | all |
sid | 1.14.6 | all |
stretch | 1.7 | all |
bookworm | 1.14.5 | all |
Debtags of package science-numericalcomputation: |
devel | lang:lisp |
role | metapackage, shared-lib |
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License: DFSG free
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이 메타패키지는 수치 계산에 유용한 Debian Science 패키지를 설치할 것입니다. 패키지는 과학 계산 및 데이타 분석을 위한 배열 지향 계산 및 시각화 시스템을 제공합니다. 이 패키지들은 Matlab 및 IDL같은 상용 시스템과 매우 유사합니다.
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scilab
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Versions of package scilab |
Release | Version | Architectures |
bullseye | 6.1.0+dfsg1-7 | all |
buster | 6.0.1-10+deb10u1 | all |
stretch-security | 5.5.2-4+deb9u1 | all |
stretch | 5.5.2-4 | all |
jessie | 5.5.1-7 | all |
trixie | 2024.1.0+dfsg-6 | all |
sid | 2024.1.0+dfsg-6 | all |
bookworm | 6.1.1+dfsg2-6 | all |
upstream | 2025.0.0 |
Debtags of package scilab: |
field | electronics, mathematics, physics, statistics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | tk |
use | analysing, learning |
works-with | image |
x11 | application |
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License: DFSG free
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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.
The package is enhanced by the following packages:
texmacs-bin
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udav
library for scientific graphs (window interface)
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Versions of package udav |
Release | Version | Architectures |
stretch | 2.3.4-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.4.4-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 8.0.1-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.2.2.1-3 | amd64,armel,armhf,i386 |
sid | 8.0.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.4.2.1-5 | amd64,arm64,armhf,i386 |
Debtags of package udav: |
field | mathematics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | qt |
x11 | application |
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License: DFSG free
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A free cross-platform library of fast C++ routines for plotting data in up
to 3 dimensions. It can export plots to bitmaps and vector EPS, SVG, IDTF
files. There are simple window interfaces based on GLUT, FLTK and/or Qt.
MathGL can also be used in the console. There are interfaces to a set of
languages, such as, C, Fortran, Pascal, Forth, Python, Octave.
This package contains the udav window environment based on mathgl.
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v-sim
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Versions of package v-sim |
Release | Version | Architectures |
sid | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.7.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package v-sim: |
field | chemistry, physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | viewing |
x11 | application |
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License: DFSG free
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V_Sim은 결정, 입자 경계, 분자등과 같은 원자 구조를 시각화합니다 (이진 형식 또는 일반 텍스트 형식).
렌더링은 구 (원자) 또는 화살표 (회전)를 사용하여 의사 3D로 수행됩니다. 사용자는 보기 선택, 바인딩 설정, 절단면 그리기, 스칼라 필드에서 표면 계산, 노드 복제, 형상 측정과 같은 여러 기능을 통해 상호작용 할 수 있습니다. 또한 V_Sim은 뷰를 PNG, JPG, PDF (bitmap), SVG (스키마) 및 기타형식의 이미지로 내보낼 수 있습니다. 몇몇 도구들은 데이타 값에서 원자를 색상화 하거나 또는 화면상에 많은 위치 파일을 애니메이션화하는데 사용할 수 도 있습니다.
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voronota
Voronoi diagram-based tool to find atom contacts
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Versions of package voronota |
Release | Version | Architectures |
bullseye | 1.22.3149-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.19.2352-1 | amd64,arm64,armhf,i386 |
sid | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.22.3149-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 1.27.3834 |
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License: DFSG free
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The analysis of macromolecular structures often requires a comprehensive
definition of atomic neighborhoods. Such a definition can be based on the
Voronoi diagram of balls, where each ball represents an atom of some van
der Waals radius. Voronota is a software tool for finding all the
vertices of the Voronoi diagram of balls. Such vertices correspond to the
centers of the empty tangent spheres defined by quadruples of balls.
Voronota is especially suitable for processing three-dimensional
structures of biological macromolecules such as proteins and RNA.
Since version 1.2 Voronota also uses the Voronoi vertices to construct
inter-atom contact surfaces and solvent accessible surfaces. Voronota
provides tools to query contacts, generate contacts graphics, compare
contacts and evaluate quality of protein structural models using
contacts.
|
|
Official Debian packages with lower relevance
axiom
General purpose computer algebra system: main binary and modules
|
Versions of package axiom |
Release | Version | Architectures |
jessie | 20140801-6 | amd64,armel,armhf,i386 |
sid | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 20170501-13 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 20170501-12 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 20170501-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 20170501-4 | amd64,arm64,armhf,i386 |
stretch | 20140801-12 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package axiom: |
devel | compiler, interpreter |
field | mathematics |
interface | text-mode |
role | program |
scope | utility |
|
License: DFSG free
|
Axiom is useful for
research and development of mathematical algorithms. It defines a
strongly typed, mathematically correct type hierarchy. It has a
programming language and a built-in compiler.
Axiom has been in development since 1973 and was sold as a
commercial product. It has been released as free software.
Efforts are underway to extend this software to (a) develop a
better user interface (b) make it useful as a teaching tool
(c) develop an algebra server protocol (d) integrate additional
mathematics (e) rebuild the algebra in a literate programming style
(f) integrate logic programming (g) develop an Axiom Journal with
refereed submissions.
This package contains the main program binary and all precompiled
algebra and autoloadable modules.
The package is enhanced by the following packages:
texmacs-bin
|
|
dx
OpenDX(IBM 시각화 데이터 익스플로러) - 주 패키지
|
Versions of package dx |
Release | Version | Architectures |
bullseye | 4.4.4-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 4.4.4-12 | amd64,arm64,armhf,i386 |
trixie | 4.4.4-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 4.4.4-15 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 4.4.4-17 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 4.4.4-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 4.4.4-7 | amd64,armel,armhf,i386 |
Debtags of package dx: |
interface | x11 |
role | program |
scope | utility |
uitoolkit | motif |
use | viewing |
works-with | image |
x11 | application |
|
License: DFSG free
|
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.
|
|
dx-doc
OpenDX (IBM Visualization Data Explorer) - documentation
|
Versions of package dx-doc |
Release | Version | Architectures |
sid | 4.4.4-17 | all |
jessie | 4.4.4-7 | all |
stretch | 4.4.4-9 | all |
buster | 4.4.4-12 | all |
bullseye | 4.4.4-13 | all |
bookworm | 4.4.4-15 | all |
trixie | 4.4.4-17 | all |
Debtags of package dx-doc: |
made-of | html |
role | documentation |
uitoolkit | motif |
use | viewing |
works-with | image |
|
License: DFSG free
|
Data Explorer is a system of tools and user interfaces for visualizing data.
In general terms the visualization of data can be considered a 3-stage
process:
1. Describing and importing data
2. Processing the data through a visualization program
3. Presenting the resulting image.
This is the documentation package. It includes online help and html
documentation.
|
|
dxsamples
OpenDX Data Explorer를 위한 예제 프로그램
|
Versions of package dxsamples |
Release | Version | Architectures |
buster | 4.4.0-4 | all |
stretch | 4.4.0-3 | all |
jessie | 4.4.0-1 | all |
sid | 4.4.0-5 | all |
trixie | 4.4.0-5 | all |
bookworm | 4.4.0-5 | all |
bullseye | 4.4.0-5 | all |
Debtags of package dxsamples: |
devel | examples |
interface | commandline |
role | documentation, program |
scope | utility |
use | viewing |
works-with | image |
|
License: DFSG free
|
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
??? missing short description for package feel++-apps :-(
|
Versions of package feel++-apps |
Release | Version | Architectures |
jessie | 0.99.0-final.1-1 | amd64,i386 |
|
License: DFSG free
|
|
|
gpiv
??? missing short description for package gpiv :-(
|
Versions of package gpiv |
Release | Version | Architectures |
jessie | 0.6.1-2.3 | amd64,armel,armhf,i386 |
Debtags of package gpiv: |
uitoolkit | gtk |
|
License: DFSG free
|
|
|
gpivtools
??? missing short description for package gpivtools :-(
|
Versions of package gpivtools |
Release | Version | Architectures |
jessie | 0.6.0-3.1 | amd64,armel,armhf,i386 |
Debtags of package gpivtools: |
interface | commandline |
role | program |
|
License: DFSG free
|
|
|
hdf5-helpers
|
Versions of package hdf5-helpers |
Release | Version | Architectures |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.10.4+repack-10 | amd64,arm64,armhf,i386 |
buster-security | 1.10.4+repack-10+deb10u1 | amd64,arm64,armhf,i386 |
bullseye | 1.10.6+repack-4+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.10.8+repack1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.10.10+repack-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.10.10+repack-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
experimental | 1.14.4.3+repack-1~exp3 | arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
experimental | 1.14.5+repack-1~exp1 | amd64 |
upstream | 1.14.3 |
|
License: DFSG free
|
Hierarchical Data Format 5 (HDF5) is a file format and library for
storing scientific data. HDF5 was designed and implemented to address
the deficiencies of HDF4.x. It has a more powerful and flexible data
model, supports files larger than 2 GB, and supports parallel I/O.
This package contains helper tools for HDF5.
|
|
hdf5-tools
|
Versions of package hdf5-tools |
Release | Version | Architectures |
buster-security | 1.10.4+repack-10+deb10u1 | amd64,arm64,armhf,i386 |
bullseye | 1.10.6+repack-4+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.10.8+repack1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
experimental | 1.14.5+repack-1~exp1 | amd64 |
trixie | 1.10.10+repack-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
experimental | 1.14.4.3+repack-1~exp3 | arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 1.10.10+repack-4 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie-security | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
jessie | 1.8.13+docs-15+deb8u1 | amd64,armel,armhf,i386 |
stretch | 1.10.0-patch1+docs-3+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.10.4+repack-10 | amd64,arm64,armhf,i386 |
upstream | 1.14.3 |
Debtags of package hdf5-tools: |
interface | commandline |
role | documentation, program |
scope | utility |
use | converting |
|
License: DFSG free
|
Hierarchical Data Format 5 (HDF5) is a file format and library for
storing scientific data. HDF5 was designed and implemented to address
the deficiencies of HDF4.x. It has a more powerful and flexible data
model, supports files larger than 2 GB, and supports parallel I/O.
This package contains runtime tools for HDF5.
|
|
libgraphviz-perl
Perl interface to the GraphViz graphing tool
|
Versions of package libgraphviz-perl |
Release | Version | Architectures |
sid | 2.24-1 | all |
buster | 2.22-1 | all |
bullseye | 2.24-1 | all |
bookworm | 2.24-1 | all |
trixie | 2.24-1 | all |
stretch | 2.22-1 | all |
jessie | 2.16-1 | all |
upstream | 2.26 |
Debtags of package libgraphviz-perl: |
devel | lang:perl, library |
works-with | image, image:raster, image:vector |
|
License: DFSG free
|
This module provides an interface to layout and image generation of
directed and undirected graphs in a variety of formats (PostScript,
PNG, etc.) using the "dot", "neato", "twopi", "circo" and "fdp"
programs from the GraphViz project (http://www.graphviz.org/ or
http://www.research.att.com/sw/tools/graphviz/).
|
|
maxima
|
Versions of package maxima |
Release | Version | Architectures |
sid | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 5.34.1-2 | amd64,armel,armhf,i386 |
buster | 5.42.1-1 | amd64,arm64,armhf,i386 |
stretch | 5.38.1-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.44.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 5.46.0-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 5.47.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package maxima: |
field | mathematics |
role | program |
|
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-bin
|
|
mpich-doc
??? missing short description for package mpich-doc :-(
|
Versions of package mpich-doc |
Release | Version | Architectures |
bookworm | 4.0.2-3 | all |
jessie | 3.1-5 | all |
experimental | 4.2.1-3 | all |
bullseye | 3.4.1-5~deb11u1 | all |
buster | 3.3-3 | all |
trixie | 4.2.0-14 | all |
stretch | 3.2-7 | all |
sid | 4.2.0-14 | all |
upstream | 4.2.3 |
Debtags of package mpich-doc: |
network | hiavailability, load-balancing, service |
role | documentation |
works-with | network-traffic |
|
License: DFSG free
|
|
|
netcdf-doc
|
Versions of package netcdf-doc |
Release | Version | Architectures |
buster | 4.6.2-1 | all |
bookworm | 4.9.0-3 | all |
jessie | 4.1.3-7.2 | all |
stretch | 4.4.1.1-2 | all |
experimental | 4.9.3~rc1-1~exp1 | all |
sid | 4.9.2-7 | all |
bullseye | 4.7.4-1 | all |
trixie | 4.9.2-7 | all |
upstream | 4.9.3~rc1 |
Debtags of package netcdf-doc: |
made-of | html, info, postscript |
role | documentation |
|
License: DFSG free
|
NetCDF (network Common Data Form) is an interface for scientific
data access and a freely-distributed software library that provides an
implementation of the interface. The netCDF library also defines a
machine-independent format for representing scientific data.
Together, the interface, library, and format support the creation,
access, and sharing of scientific data.
This package contains documentation for the NetCDF library in a
variety of formats.
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|
openmpi-doc
high performance message passing library -- man pages
|
Versions of package openmpi-doc |
Release | Version | Architectures |
jessie | 1.6.5-9.1+deb8u1 | all |
trixie | 4.1.6-13.3 | all |
buster | 3.1.3-11 | all |
sid | 5.0.5-3 | all |
sid | 4.1.6-13.3 | all |
bullseye | 4.1.0-10 | all |
bookworm | 4.1.4-3 | all |
stretch | 2.0.2-2 | all |
experimental | 5.0.5-5 | all |
Debtags of package openmpi-doc: |
devel | doc, examples |
made-of | man |
role | documentation |
|
License: DFSG free
|
Open MPI is a project combining technologies and resources from several other
projects (FT-MPI, LA-MPI, LAM/MPI, and PACX-MPI) in order to build the best
MPI library available. A completely new MPI-3.1 compliant implementation, Open
MPI offers advantages for system and software vendors, application developers
and computer science researchers.
This package contains man pages describing the Message Passing Interface
standard.
|
|
pymca
Applications and toolkit for X-ray fluorescence analysis -- scripts
|
Versions of package pymca |
Release | Version | Architectures |
sid | 5.9.3+dfsg-1 | all |
trixie | 5.9.3+dfsg-1 | all |
stretch | 5.1.3+dfsg-1 | all |
bullseye | 5.6.3+dfsg-1 | all |
bookworm | 5.8.0+dfsg-2 | all |
buster | 5.4.3+dfsg-1 | all |
bookworm-backports | 5.8.7+dfsg-2~bpo12+1 | all |
jessie | 4.7.4+dfsg-1 | amd64,armel,armhf,i386 |
|
License: DFSG free
|
PyMca is set of applications and Python libraries for analysis of
X-ray fluorescence spectra.
The applications included in this package are:
- edfviewer - Display and inspection of data files in ESRF Data Format
- elementsinfo - Displays element specific X-ray data
- mca2edf - Converts files from SPEC MCA format to EDF
- peakidentifier - Displays X-ray fluorescence peaks in a given energy range
- pymcabatch - Batch fitting of spectra
- pymcapostbatch - Post-processing of batch fitting results
- pymca - Interactive data-analysis
- pymcaroitool - Region-of-interest (ROI) imaging tool
The PyMca toolkit can read data files in SPEC, ESRF data file (EDF),
OMNIC, HDF5, AIFIRA and SupaVisio formats.
This are the scripts of the package.
|
|
python3-pygraphviz
Python interface to the Graphviz graph layout and visualization package (Python 3)
|
Versions of package python3-pygraphviz |
Release | Version | Architectures |
buster | 1.5-1 | amd64,arm64,armhf,i386 |
bookworm | 1.7-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.14-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.14-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.7-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.4~rc1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
Pygraphviz is a Python interface to the Graphviz graph layout and
visualization package.
With Pygraphviz you can create, edit, read, write, and draw graphs using
Python to access the Graphviz graph data structure and layout algorithms.
This package contains the Python 3 version of python-pygraphviz.
|
|
qtiplot
|
Versions of package qtiplot |
Release | Version | Architectures |
stretch | 0.9.8.9-15 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.9.8.9-9 | amd64,armel,armhf,i386 |
buster | 0.9.8.9-18 | amd64,arm64,armhf,i386 |
Debtags of package qtiplot: |
interface | x11 |
role | program |
uitoolkit | qt |
x11 | application |
|
License: DFSG free
|
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
|
|
scidavis
??? missing short description for package scidavis :-(
|
Versions of package scidavis |
Release | Version | Architectures |
stretch | 1.D13-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package scidavis: |
interface | x11 |
role | program |
scope | application |
uitoolkit | qt |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
|
|
science-mathematics
|
Versions of package science-mathematics |
Release | Version | Architectures |
bookworm | 1.14.5 | all |
trixie | 1.14.6 | all |
sid | 1.14.6 | all |
bullseye | 1.14.2 | all |
buster | 1.10 | all |
stretch | 1.7 | all |
jessie | 1.4 | all |
Debtags of package science-mathematics: |
field | mathematics |
role | metapackage |
suite | debian |
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License: DFSG free
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이 메타패키지는 수학과 관련된 데비안 과학 패키지를 설치할 것 입니다. 또한 field::mathematics debtag 및 사용자 관심에 따라 education-mathematics 메타패키지에도 관심을 가질 수 있습니다.
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science-statistics
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Versions of package science-statistics |
Release | Version | Architectures |
sid | 1.14.6 | all |
buster | 1.10 | all |
bookworm | 1.14.5 | all |
bullseye | 1.14.2 | all |
stretch | 1.7 | all |
jessie | 1.4 | all |
trixie | 1.14.6 | all |
Debtags of package science-statistics: |
role | metapackage |
suite | debian |
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License: DFSG free
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이 메타패키지는 Debian Pure Blend "Debian Science"의 일부이며 통계와 관련된 패키지를 설치합니다. 이 태스크는 모든 과학 작업에 유용한 일반적인 태스크입니다. 통계 작성은 많은 R 패키지 뿐만 아니라 통계 작성에 유용한 다른 도구에서 결정됩니다. 게다가 과학 수학 작업은 모든 수학 관련 소프트웨어를 추가적으로 설치할 것을 제안합니다.
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Packaging has started and developers might try the packaging code in VCS
fdmnes
calculates spectra of different spectroscopies
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Versions of package fdmnes |
Release | Version | Architectures |
VCS | 0.0.20120607-1 | all |
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License: To-be-clarified
Version: 0.0.20120607-1
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FDMNES calculates the spectra of different spectroscopies related to
the real or virtual absorption of x-ray in material. It gives the
absorption cross sections of photons around the ionization edge, that is
in the energy range of XANES in the EXAFS. The calculation is performed
with all conditions of rectilinear or circular polarization. In the same
way, it calculates the structure factors and intensities of anomalous or
resonant diffraction spectra (DAFS or RXD). FDMNES also allows the
comparison of the simulated spectra to experimental ones with the help
of objective criteria.
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Unofficial packages built by somebody else
octaviz
3D visualization system for Octave
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License: unknown
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Octaviz is a visualization system for Octave. It is a wrapper that
makes all VTK classes accessible from within Octave using the same
object-oriented syntax as in C++ or Python. Octaviz also provides
high-level functions for 2D and 3D visualization. Using those
functions, most common visualization tasks (3D surface plots, contour
plots etc) can be accomplished without any knowledge about VTK.
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No known packages available but some record of interest (WNPP bug)
All-electron full-potential electronic-structure code
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License: GPL
Debian package not available
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exciting is a full-potential all-electron Density-Functional-Theory
(DFT) package based on the Linearized Augmented Plane-Wave (LAPW)
method.
It can be applied to all kinds of materials, irrespective of the atomic
species involved, and also allows for the investigation of the
atomic-core region.
We particularly focus on excited state properties, within the framework
of time-dependent DFT (TDDFT) as well as within many-body perturbation
theory (MBPT).
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No known packages available
ape
Atomic pseudopotential generator
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License: GPL
Debian package not available
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APE (Atomic Pseudopotential Engine) is a tool for generating atomic
pseudopotentials within the Density-Functional Theory framework. It
produces pseudopotential files suitable for use with SIESTA, OCTOPUS
and ABINIT.
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atompaw
PAW atomic dataset generator
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License: GPL
Debian package not available
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The computer program atompaw generates projector and basis functions
which are needed for performing electronic structure calculations based
on the Projector-Augmented Wave (PAW) method. The program is applicable
to materials throughout the periodic table. It produces an output file
containing the projector and basis functions and the corresponding
matrix elements in a form which can be read be the PWPAW and ABINIT
codes. Additional data files are also produced which can be used to
help evaluate the accuracy and efficiency of the generated functions.
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bigdft
Wavelet-based electronic-structure calculations
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License: GPL
Debian package not available
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BigDFT is a DFT-based massively parallel electronic structure code using
a wavelet basis set. Wavelets constitute a real space basis set
distributed on an adaptive mesh (two levels of resolution in our
implementation).
Thanks to our Poisson solver based on a Green function formalism,
periodic systems, surfaces and isolated systems can be simulated with
the proper boundary conditions. GTH or HGH pseudopotentials are used to
remove the core electrons.
The Poisson solver is also integrated in ABINIT, OCTOPUS and CP2K.
Please cite:
L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, R. Schneider:
Daubechies wavelets as a basis set for density functional pseudopotential calculations.
(2008)
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liblevmar-2-6
Levenberg-Marquardt nonlinear least squares algorithms
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License: GPL
Debian package not available
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The Levenberg-Marquardt (LM) algorithm is an iterative technique that finds
a local minimum of a function that is expressed as the sum of squares of
nonlinear functions. It has become a standard technique for nonlinear
least-squares problems and can be thought of as a combination of steepest
descent and the Gauss-Newton method.
This library provides native ANSI C implementations of the Levenberg-Marquardt
optimization algorithm, usable also from C++, Matlab, Perl, Python, Haskell
and Tcl. Both unconstrained and constrained (under linear equations,
inequality and box constraints) Levenberg-Marquardt variants are included.
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octopus
Real-space TDDFT-based electronic-structure code
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License: LGPL
Debian package not available
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Octopus is a scientific program aimed at the ab initio virtual
experimentation on a hopefully ever-increasing range of system types.
Electrons are described quantum-mechanically within Density-Functional
Theory (DFT), in its Time-Dependent form (TDDFT) when doing simulations
in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the pseudopotential
approximation.
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wannier90-1
Maximally Localized Wannier Functions
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License: GPL
Debian package not available
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Wannier90 is an electronic-structure software computing
maximally-localized Wannier functions (MLWF). It works on top of other
electronic-structure software, such as Abinit, FLEUR, and PwSCF.
This is an old version still used by several packages. A patched version
compatible with the ETSF Software Suite is available from
https://launchpad.net/wannier90.
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wannier90-2
Maximally Localized Wannier Functions
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License: GPL
Debian package not available
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Wannier90 is an electronic-structure software computing
maximally-localized Wannier functions (MLWF). It works on top of other
electronic-structure software, such as Abinit, FLEUR, and PwSCF.
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