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.

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.

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

CERNLIB은 물리 실험에 사용하기 위한 데이타 분석 도구와 라이브러리 집합입니 다. 그러나 생물 과학과 같은 다른 분야에 대한 어플리케이션도 있습니다.

이 메타패키지는 Cernlib에 포함되는 거의 모든 프로그램과 라이브러리를 제공합 니다. 대부분의 사람은 이것의 일부만을 원할 것입니다. 대부분의 사람은 관심같 지 않은, 추가 cernlib 프로그램은 cernlib-extras 메타패키지를 통해서 제공됩니다.

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).

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.

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.

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

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

Fityk 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.

GEANT is a framework for simulating the passage of subatomic particles through matter, for instance, particle detectors. For maximum flexibility, GEANT simulations are performed by linking FORTRAN code supplied by the user with the GEANT library, then running the resulting executable.

This package includes gxint, a script that makes this linking step more convenient.

Gerris는 유체 흐름을 설명하는 편미분 방정식의 해법을 위한 시스템입니다.

(현재의) 주요 기능에 대한 간단한 요약:

• 시간에 따른 비압축성 가변 밀도 오일러, 스톡스 또는 나비어-스톡스 방정식을 해결합니다
• 적응 메쉬 개선: 해상도가 흐름의 특성에 동적으로 적응됩니다
• 전적으로 복잡한 형상에서 자동 메쉬 생성
• 공간과 시간에서 2차
• 무제한 이류/확산 수동 추적자
• 추가 소스 용어의 유연한 사양
• MPI 라이브러리를 사용하는 포터블 병렬 지원
• 계면 흐름을 위한 유체 이류 스키마 볼륨

이 패키지에는 MPI 지원 기능이 내장되어 있습니다.

The hkl library is a framework for diffraction computation and diffractometer control, heavily used at the SOLEIL synchrotron. It supports various types of diffractometer geometry: Eulerian 4-circle, Eulerian 6-circle, kappa 4-circle, kappa 6-circle, and z-axis geometry. For each of these it provides several numerically computed modes, such as bisector and constant psi.

This package provides a gui on top of the hkl library.

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.

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

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

Image interrogation, resulting into estimators of particle image displacements.

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

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

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

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

All programs start with gpiv_.

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

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.

The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data efficiently.

This package contains development files of the mlp plug-in for ROOT, provides a Multi Layer Perceptron Neural Network package for ROOT.

The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data efficiently.

This package contains development files of the Vmc library for ROOT.

The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data efficiently.

The Toolkit for Multivariate Analysis (TMVA) provides a ROOT-integrated environment for the parallel processing and evaluation of MVA techniques to discriminate signal from background samples. It presently includes (ranked by complexity):

• Rectangular cut optimisation
• Correlated likelihood estimator (PDE approach)
• Multi-dimensional likelihood estimator (PDE - range-search approach)
• Fisher (and Mahalanobis) discriminant
• H-Matrix (chi-squared) estimator
• Artificial Neural Network (two different implementations)
• Boosted Decision Trees

The TMVA package includes an implementation for each of these discrimination techniques, their training and testing (performance evaluation). In addition all these methods can be tested in parallel, and hence their performance on a particular data set may easily be compared.

This package provides development files of TMVA package for ROOT.

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.

This is an open source, portable, and extendible system for the processing and editing of unstructured 3D triangular meshes. The system is aimed to help the processing of the typical not-so-small unstructured models arising in 3D scanning, providing a set of tools for editing, cleaning, healing, inspecting, rendering and converting this kind of meshes.

Meshlab can read files in these formats: PLY, STL, OFF, OBJ, 3DS, COLLADA and PTX. It can write PLY, STL, OFF, OBJ, 3DS, COLLADA, VRML, and DXF.

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).

OpenCASCADE is a suite for 3D surface and solid modeling, visualization, data exchange and rapid application development. It is an excellent platform for development of numerical simulation software including CAD/CAM/CAE, AEC and GIS, as well as PDM applications.

This package is based on OCE, OpenCASCADE Community Edition, which is maintained by a community of developers, and not by OpenCASCADE SAS.

This package contains the DRAW test harness.

OpenFOAM is the free, open source CFD software released and developed primarily by OpenCFD Ltd since 2004. It has a large user base across most areas of engineering and science, from both commercial and academic organisations. OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to acoustics, solid mechanics and electromagnetics.

Package contains binaries.

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.

OpticalRayTracer is an application that analyzes systems of lenses and mirrors. It uses optical principles and a virtual optical bench to predict the behavior of many kinds of ordinary and exotic lens types as well as flat and curved mirrors. OpticalRayTracer includes an advanced, easy-to-use interface that allows the user to rearrange the optical configuration by dragging objects around using the mouse.

OpticalRayTracer fully analyzes lens optical properties, including refraction and dispersion. The dispersion display uses color-coded light beams to simplify interpretation of the results.

OpticalRayTracer allows the creation of mirrors, flat and curved. In modern optical designs, mirrors often produce better results than lenses, for example in astronomical instruments. Such instruments can be roughed out in OpticalRayTracer's virtual workbench.

CERNLIB은 물리 실험에 사용하기 위한 데이타 분석 도구와 라이브러리 집합입니다. 그러나 생물 과학과 같은 다른 분야에 대한 어플리케이션도 있습니다.

PAW는 대화형 그래피컬한 프리젠테이션과 통계 및 수학적 분석 도구를 제공하는 대화형 프로그램입니다. 이 프로그램은 히스토그램, 이벤트 파일 (Ntuples), 벡터등과 같이 물리학자에게 익숙한 오브젝트상에서 작업하도록 설계되었습니다.

경축! 아무것도 안하여 에스천사게임즈가 새로운 모습으로 재오픈 하였습니다.
어린이용이며, 설치가 필요없는 브라우저 게임입니다.
https://s1004games.com

이 프로그램은 64 비트용으로 개발되지 않았기 때문에, 64비트 아키텍쳐상에서 적절히 동작할 수 있도록 하기 위해 CERN 라이브러리에 정적 링크 되어 있습니다.

CERNLIB is a suite of data analysis tools and libraries created for use in physics experiments, but also with applications to other fields such as the biological sciences.

This package includes Paw++, an interactive program for use in analysis and graphical presentation. Paw++ is the same program as PAW (in the "paw" package), but with a more user-friendly Motif-based GUI, compiled against Lesstif in Debian.

The program is linked statically against the CERN libraries on 64-bit architectures in order to function properly, as its design is not very 64-bit clean.

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

PyFR is an open-source Python based framework for solving advection-diffusion type problems on streaming architectures using the Flux Reconstruction approach of Huynh. The framework is designed to solve a range of governing systems on mixed unstructured grids containing various element types. It is also designed to target a range of hardware platforms via use of an in-built domain specific language derived from the Mako templating engine.

This package provides the PyFR application.

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.

DEAP is a novel evolutionary computation framework for rapid prototyping and testing of ideas. It seeks to make algorithms explicit and data structures transparent. It works in perfect harmony with parallelisation mechanism such as multiprocessing and SCOOP.

This package contains the modules for Python3.

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.

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

The ROOT system provides a set of OO frameworks with all the functionality needed to handle and analyze large amounts of data efficiently.

With the data defined as a set of objects, specialized storage methods can give direct access to the separate attributes of the selected objects, without having to touch the bulk of the data. Included are histogramming methods in 1, 2 and 3 dimensions, curve fitting, function evaluation, minimization, graphics and visualization classes to allow the easy creation of an analysis system that can query and process the data interactively or in batch mode.

The command language, the scripting (or macro) language, and the programming language are all C++, thanks to the built-in CINT C++ interpreter. This interpreter removes the time consuming compile/link cycle, allowing for fast prototyping of the macros, and providing a good environment to learn C++. If more performance is needed, the interactively developed macros can be compiled using a C++ compiler.

The system has been designed in such a way that it can query its databases in parallel on MPP machines or on clusters of workstations or high-end PCs. ROOT is an open system that can be dynamically extended by linking external libraries. This makes ROOT a premier platform on which to build data acquisition, simulation and data analysis systems.

This package is a metapackage to ensure the installation of all possible ROOT packages on a system.

Debian-Electronics is now a separate Debian Pure Blend and allows a fine-grained control on the topics to install. To ease the transition, this package will install all user related tasks from Debian-Electronics.

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.

Tessa is a three-dimensional simulation software for optical systems at the wavelength scale, based on the finite differences time-domain method (FDTD). It focuses on simulating large, resonating structures, but can also be used to study propagating beams. It can simulate arbitrary dielectric and absorbing materials, and can be used on single workstations as well as clusters.

Tessa is believed to be terribly efficient.

URL: http://alioth.debian.org/projects/tessa/

Tessa is a three-dimensional simulation software for optical systems at the wavelength scale, based on the finite differences time-domain method (FDTD). It focuses on simulating large, resonating structures, but can also be used to study propagating beams. It can simulate arbitrary dielectric and absorbing materials, and can be used on single workstations as well as clusters.

This package is built with MPI support.

URL: http://alioth.debian.org/projects/tessa/

Toulbar2 is an exact discrete optimization tool for Graphical Models such as Cost Function Networks, Markov Random Fields, Weighted Constraint Satisfaction Problems and Bayesian Nets.

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.

The Surface Evolver is an interactive program for the modelling of liquid surfaces shaped by various forces and constraints.

This package provides evolver variants built with different floating point formats (double, long double, quadruple) but with no X support.

The Surface Evolver is an interactive program for the modelling of liquid surfaces shaped by various forces and constraints.

This package provides evolver variants built with different floating point formats (double, long double, quadruple) and with an OpenGL/GLUT display.

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

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

Support 1D, 2D, 3D

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

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

Support continuous and discontinuous Galerkin methods

Support various polynomial sets:

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

• Dubiner(discontinuous), boundary adapted(continuous)

• Legendre(discontinuous), boundary adapted(continuous)

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

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

OpenCTM — the Open Compressed Triangle Mesh file format — is a file format, a software library and a tool set for compression of 3D triangle meshes. The geometry is compressed to a fraction of comparable file formats, and the format is easily accessible through a simple, portable API.

This package contains the programs ctmconv and ctmview, used to convert and view OpenCTM files.

CERNLIB is a suite of data analysis tools and libraries created for use in physics experiments, but also with applications to other fields such as the biological sciences.

This package includes example scripts for use by PAW or Paw++, and test scripts to make sure that the PAW or Paw++ programs behave correctly. You may run the examples and tests with the included paw-demos program.

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.

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.

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.

Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science. It is made by CERN.

This is a metapackage depending on all libraries.

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.

BLZPACK (for Block LancZos PACKage, release 04/00) is a standard Fortran 77 implementation of the block Lanczos algorithm intended for the solution of the standard eigenvalue problem Ax=µx or the generalized eigenvalue problem Ax=µBx, where A and B are real, sparse symmetric matrices, µ an eigenvalue and x an eigenvector.

The development of this eigensolver was motivated by the need to solve large, sparse, generalized problems from free vibration analyses in structural engineering. Several upgrades were performed afterwards aiming at the solution of eigenvalues problems from a wider range of applications.

Documentation: user's guide, technical report and comprehensive bibliography.

Install this package if you need to compile or link against BLZPACK.

The CLHEP package is a set of High Energy Physics specific foundation and utility classes such as random generators, physics vectors, geometry and linear algebra.

GATE incorporates the Geant4 libraries in a modular, versatile, and scripted simulation toolkit which is adapted to the field of nuclear medicine both in PET (Positron Emission Tomography) and SPECT (Single Photon Emission Computer Tomography). It allows the accurate description of time-dependent phenomena such as source or detector movement and source decay kinetics. The ability to synchronize all time-dependent components allows a coherent description of the acquisition process. It makes it possible to perform realistic simulations of data acquisitions in time.

ESPResSo is a highly versatile software package for the scientific simulation and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.

JFreeMesh is a 3D mesh library written in Java and providing a high level API for mesh manipulation. JFreeMesh is based on a descending mesh data structure but simulate a full connectivity mesh by providing optimized method to access to any upper mesh element by using the global mesh methods. Therefore,

 JFreeMesh allows to load a large amount of mesh elements for a small memory
foot print. JFreeMesh comes with a default mesh loader based on the GMSH file

format and provides, through the JFreeMesh-VTK package, an exporter to VTK.

JSPIS stands for Spacecraft Plasma Interaction System. SPIS project aims at developing a software toolkit for spacecraft-plasma interactions modelling.