科学计算与数值分析方面的算法库

科学计算和数值分析是一个研究领域，旨在提供借助计算机解决不同科学领域的大规模问题的方法。典型的问题是常微分方程和偏微分方程（ODE，PDE），它们的离散化，以及由此产生的线性代数问题的解。这里列出了常见的资源，包括基本的线性代数库，多目的工具箱，有限元，网格化，数据格式，稀疏线性求解，可视化，其他库和工具，以及社区。这些库涵盖了多种语言，如C/C++，python等。

Basic linear algebra

• BLAS - Standard building blocks for performing basic vector and matrix operations. (Fortran, public domain, GitHub)
• OpenBLAS - Optimized BLAS library based on GotoBLAS2. (C and Assembly, BSD, GitHub)
• BLIS - High-performance BLAS-like dense linear algebra libraries. (C, BSD, GitHub)
• LAPACK - Routines for solving systems of linear equations, linear least-squares, eigenvalue problems, etc. (Fortran, BSD, GitHub)
• Eigen - C++ template library for linear algebra. (C++, MPL 2, GitLab)
• Ginkgo - High-performance manycore linear algebra library, focus on sparse systems. (C++, BSD, GitHub)
• blaze - High-performance C++ math library for dense and sparse arithmetic. (C++, BSD, Bitbucket)

Multi-purpose toolkits

• PETSc - Parallel solution of scientific applications modeled by PDEs. (C, 2-clause BSD, GitLab)
• DUNE Numerics - Toolbox for solving PDEs with grid-based methods. (C++, GPL 2, GitLab)
• SciPy - Python modules for statistics, optimization, integration, linear algebra, etc. (Python, mostly BSD, GitHub)
• NumPy - Fundamental package needed for scientific computing with Python. (Python, BSD, GitHub)
• DifferentialEquations.jl - Toolbox for solving different types of differential equations numerically. (Julia, MIT, GitHub)

Finite Elements

• FEniCS - Computing platform for solving PDEs in Python and C++. (C++/Python, LGPL 3, GitHub/Bitbucket)
• libMesh - Framework for the numerical simulation of PDEs using unstructured discretizations. (C++, LGPL 2.1, GitHub)
• deal.II - Software library supporting the creation of finite element codes. (C++, LGPL 2.1, GitHub)
• Netgen/NGSolve - High performance multiphysics finite element software. (C++, LGPL 2.1, GitHub)
• Firedrake - Automated system for the solution of PDEs using the finite element method. (Python, LGPL 3, GitHub)
• MOOSE - Multiphysics Object Oriented Simulation Environment. (C++, LGPL 2.1, GitHub)
• MFEM - Free, lightweight, scalable C++ library for finite element methods. (C++, BSD-3-Clause, GitHub)
• SfePy - Simple Finite Elements in Python. (Python, BSD, GitHub)
• FreeFEM - High level multiphysics-multimesh finite element language. (C++, LGPL, GitHub)
• libceed - Code for Efficient Extensible Discretizations. (C, 2-clause BSD, GitHub)
• scikit-fem - Simple finite element assemblers. (Python, BSD/GPL, GitHub)

Meshing

Triangular and tetrahedral meshing

• Gmsh - Three-dimensional finite element mesh generator with pre- and post-processing facilities. (C++, GPL, GitLab)
• pygmsh - Python interface for Gmsh. (Python, GPL 3, GitHub)
• MeshPy - Quality triangular and tetrahedral mesh generation. (Python, MIT, GitHub)
• CGAL - Algorithms for computational geometry. (C++, mixed LGPL/GPL, GitHub)
• pygalmesh - Python interface for CGAL's 3D meshing capabilities. (Python, GPL 3, GitHub)
• TetGen - Quality tetrahedral mesh generator and 3D Delaunay triangulator. (C++, AGPLv3)
• Triangle - Two-dimensional quality mesh generator and Delaunay triangulator. (C, nonfree software)
• distmesh - Simple generator for unstructured triangular and tetrahedral meshes. (MATLAB, GPL 3)
• trimesh - Loading and using triangular meshes with an emphasis on watertight surfaces. (Python, MIT, GitHub)
• dmsh - Simple generator for unstructured triangular meshes, inspired by distmesh. (Python, GPL 3, GitHub)
• TetWild - Generate tetrahedral meshes for triangular surface meshes. (C++, GPL 3, GitHub)
• TriWild - Robust triangulation with curve constraints. (C++, MPL 2, GitHub)
• fTetWild - Same as TetWild, but faster. (C++, MPL 2, GitHub)
• SeismicMesh - Parallel 2D/3D triangle/tetrahedral mesh generation with sliver removal. (Python and C++, GPL 3, GitHub)

Quadrilateral and hexahedral meshing

• QuadriFlow - Scalable and robust quadrangulation from triangulation. (C++, BSD, GitHub)

Mesh tools

• meshio - I/O for various mesh formats, file conversion. (Python, MIT, GitHub)
• MOAB - Representing and evaluating mesh data. (C++, mostly LGPL 3, Bitbucket)
• optimesh - Triangular mesh smoothing. (Python, GPL 3, GitHub)
• pmp-library - Polygon mesh processing library. (C++, MIT with Employer Disclaimer, GitHub)
• Mmg - Robust, open-source & multidisciplinary software for remeshing. (C, LGPL 3, GitHub)
• meshplex - Fast tools for simplex meshes. (Python, GPL 3, GitHub)

Data formats

• NetCDF - Software libraries and data formats for array-oriented scientific data. (C/C++/Fortran/Java/Python, custom open-source license, GitHub)
• HDF5 - Data model, library, and file format for storing and managing data. (C/Fortran, BSD, GitHub)
• XDMF - eXtensible Data Model and Format for data from High Performance Computing codes. (C++, GitLab)
• Zarr - Format for the storage of chunked, compressed, N-dimensional arrays. (Python, MIT, GitHub)

Sparse linear solvers

• SuperLU - Direct solution of large, sparse, nonsymmetric systems of linear equations. (C, mostly BSD, GitHub)
• PyAMG - Algebraic Multigrid Solvers in Python. (Python, MIT, GitHub)
• hypre - Library of high-performance preconditioners and solvers. (C, Apache 2.0/MIT, GitHub)

Visualization

• ParaView - Multi-platform data analysis and visualization application based on VTK. (C++, BSD, GitLab)
• VTK - Process images and create 3D computer graphics. (C++, BSD, GitLab)
• Mayavi - 3D scientific data visualization and plotting in Python. (Python, BSD, GitHub)
• Polyscope - Viewer and user interface for 3D geometry processing. (C++, MIT, GitHub)
• PyVista - 3D plotting and mesh analysis through a streamlined interface for VTK. (Python, MIT, GitHub)
• vedo - Library for scientific analysis and visualization of 3D objects based on VTK. (Python, MIT, GitHub)
• yt - Toolkit for analysis and visualization of volumetric data. (Python, BSD, GitHub)
• F3D - Cross-platform, fast, and minimalist 3D viewer with scientific visualization tools. (C++, BSD, GitHub)
• TTK - Topological data analysis and visualization. (C++/Python, BSD, GitHub)

Other libraries and tools

• FFTW - Discrete Fourier transforms in one or more dimensions, of arbitrary input size, real and complex. (C, GPL2, GitHub)
• Qhull - Convex hull, Delaunay triangulation, Voronoi diagram, halfspace intersection about a point, etc. (C/C++, custom open source license, GitHub)
• GSL - Random number generators, special functions, and least-squares fitting etc. (C/C++, GPL 3, Savannah)
• OpenFOAM - Free, open source CFD (computational fluid dynamics) software. (C++, GPL 3, GitHub)
• quadpy - Numerical integration (quadrature, cubature) in Python. (Python, GPL 3, GitHub)
• FiPy - Finite-volume PDE solver. (Python, custom open-source license, GitHub)
• accupy - Accurate sums and dot products for Python. (Python, GPL 3, GitHub)
• SLEPc - Scalable Library for Eigenvalue Problem Computations. (C, 2-clause BSD, GitLab)
• Chebfun - Computing with functions to about 15-digit accuracy. (MATLAB, BSD, GitHub)
• pyMOR - Model Order Reduction with Python. (Python, 2-clause BSD, GitHub)
• cvxpy - Modeling language for convex optimization problems. (Python, Apache 2.0, GitHub)
• PyWavelets - Wavelet transforms in Python. (Python, MIT, GitHub)
• NFFT - Nonequispaced fast Fourier transform. (C/MATLAB, GPL 2, GitHub)
• preCICE - Coupling library for partitioned multi-physics simulations (FSI, CHT, and more). (C++, LGPL 3, GitHub)
• orthopy - Compute orthogonal polynomials efficiently. (Python, GPL 3, GitHub)
• pyGAM - Generalized Additive Models in Python. (Python, Apache 2.0, GitHub)
• Dedalus - Solve partial differential equations with spectral methods. (Python, GPL 3, GitHub)
• PyGMO - Massively parallel optimization. (Python/C++, MPL 2, GitHub)
• shenfun - High-performance Python library for the spectral Galerkin method. (Python, BSD-2, GitHub)
• PyDMD - Dynamic Mode Decomposition (DMD) in Python. (Python, MIT, GitHub)
• HPDDM - High-performance unified framework for domain decomposition methods. (C++, LGPL 3, GitHub)

Community

• SciComp StackExchange - Computational Science on the StackExchange network.
• Wolfgang Bangerth's video class - MATH 676: Finite element methods in scientific computing.
• Nick Higham's blog - Mostly on MATLAB, general computing advice.
• Nick Trefethen's Video Lectures - 36 video lectures on approximation theory/practice and scientific computing.
• John D. Cook's blog - Feats of scientific computing.
• Jack Dongarra's software list - List of freely available software for the solution of linear algebra problems.
• NA Digest - Collection of articles on topics related to numerical analysis and those who practice it.
• Gabriel Peyré on Twitter - One tweet a day on computational mathematics.
• Discord: Numerical Software - Discord messaging server on numerical software.