See also https://github.com/nschloe/awesome-scientific-computing

Linear algebra

• Freely Available Software for Linear Algebra
• linear system solvers:
  • sparse direct:
    • UMFPACK
    • SuperLU
    • PARDISO (not open source, free academic license)
    • PaStiX (provides also an adaptive blockwise iLU(k) factorization that can be used as a parallel preconditioner)
    • MUMPS
    • HSL
  • iterative:
    • CUSP
    • Aztec
    • DUNE-ISTL
    • Paralution
    • rocALUTION
    • https://github.com/nqomorita/monolis
  • AMG:
    • CUSP
    • AMGCL (OpenCL, CUDA, OpenMP backends, build-phase only on CPU)
    • PyAMG
    • AmgX
    • ViennaCL
    • Hypre (publications, GitHub, documentation)
    • DUNE-ISTL
    • OpenFoam (geometric agglomerated algebraic multigrid solver)
    • RAPtor
    • Paralution
    • rocALUTION
    • SParSH-AMG (paper)
  • see also Libraries for solving sparse linear systems and GPU-accelerated libraries for solving sparse linear systems on StackExchange

C++

For a more general list see cppreference.com and Awesome C++.

• metaprogramming
  • http://boostorg.github.io/hana/
  • CallableTraits
  • Hedley - abstraction for compiler-specific features
• command-line argument parsing
  • clipp (single header, powerful and expressive syntax, usage & doc generation)
  • args (header-only, resembles Python‘s argparse)
  • boost::program_options
  • TCLAP (header-only)
  • CLI11 (header-only, single-file, config files in INI format)
  • argh (minimalist, only [] and () operators, no exceptions for failures)
  • Clara (header-only, single-file, composable)
  • argparse (header-only, single-file, C++17)
• logging
  • spdlog
  • Easylogging++
• XML parsing
  • TinyXML2
• stack trace printing and debugging
  • Backward

Data structures and linear algebra

• FLENS: C++11 header-only library reimplementing BLAS and LAPACK (seems inactive as of 2017)
• Armadillo: C++ linear algebra library
• https://bitbucket.org/blaze-lib/blaze
• tensors, n-dimensional arrays:
  • general lists at Wikipedia and StackExchange
  • http://cpptruths.blogspot.cz/2011/10/multi-dimensional-arrays-in-c11.html
  • http://www.nongnu.org/tensors/ (last commit in 2012)
  • https://bitbucket.org/wlandry/ftensor/src
  • https://github.com/tensor-compiler/taco
  • http://itensor.org/
  • Eigen tensors - Many operations, expression templates, either pure-static or pure-dynamic sizes, only column-major format (row-major support is incomplete), little GPU support.
  • cudarrays - Only up to 3D arrays, both static and dynamic, compile-time permutations using std::tuple.
  • RAJA - No memory management, views are initialized with a raw pointer, index permutations are initialized at runtime, only dynamic dimensions.
  • Kokkos - Configurable layout and default selection based on the memory/execution space, but only AoS and SoA are considered, even for \(N>2\). For parallel work there is only one leading dimension - it does not map to 2D or 3D CUDA grids.
    • Sandia presentation: Why we do not use Kokkos
  • Awkward Array - a library for nested, variable-sized data, including arbitrary-length lists, records, mixed types, and missing data, using NumPy-like idioms (Python library with C++ backend).
  • CUTLASS - CUDA Templates for Linear Algebra Subroutines
• Tpetra - parallel sparse linear algebra (Trillinos package)
• VexCL: vector expression template library for OpenCL/CUDA
  • https://github.com/ddemidov/vexcl
  • http://vexcl.readthedocs.io/en/latest/memory.html
• http://libelemental.org/about/
• k-d trees:
  • https://github.com/jlblancoc/nanoflann
  • https://www.savarese.com/software/libssrckdtree/
  • http://spatial.sourceforge.net/index.html
• http://kaldi-asr.org/doc/about.html - they have an integrated matrix library (wrapper for blas, lapack etc), including CUDA classes
• LRU cache
• cuCollections - GPU-accelerated STL-like concurrent data structures

PDE solution

Finite elements

• List of finite element software packages on Wikipedia
• Deal.II (tutorial)
• DUNE
• FEniCS (components, demo)
• MFEM (has some GPU support)
• FreeFEM
• ElmerFEM
• libMesh – a framework for the numerical simulation of partial differential equations using arbitrary unstructured discretizations on serial and parallel platforms, supports adaptive refinement
• Hermes
• GetFEM++
• NGSolve
• Gridap.jl (user guide)
• Kratos Multi-Physics
• MoFEM (paper)
• Coolfluid 3 (last change in 2015) – mesh data structure, mesh operations
• GPUTUM (FEM solver) – only tetrahedral and triangular meshes, last change in 2016
• libCEED (efficient extensible discretizations, performance-portable library for finite element discretizations) – bindings for many languages
• libParanumal – accelerated finite element flow solvers
• nektar++ – spectral/hp element framework
• L3STER – Scalable C++ least-squares finite element method framework

Finite volumes

• OpenFOAM – a FVM framework for CFD
• FiPy
• CFL3D
• Clawpack/Pyclaw
• SU2
• Nalu – control volume finite element (CVFEM) and edge-based vertex centered (EBVC)

LBM

https://github.com/sthavishtha/list-lattice-Boltzmann-codes

• Advanced Simulation Library
• Sailfish CFD
• FluidX3D – The fastest and most memory efficient lattice Boltzmann CFD software, running on all GPUs via OpenCL.
• TCLB – Templated MPI+CUDA/CPU Lattice Boltzmann code
• LB-t – Multi-threaded object-oriented computational fluid dynamics (CFD) code for three-dimensional incompressible fluid flow on a regular grid with the incompressible lattice-Boltzmann method (LBM) for general lattices (D2Q9, D3Q15, D3Q19, D3Q27, …) with A-A pattern for indexing - programmed in C++17, multi-threaded with OpenMP
• MPLBM-UT – Library for performing multiphase simulations (based on the Shan-Chen model) in complicated geometries (e.g. porous media 3D images)
• MF-LBM – A portable, scalable and high-performance lattice Boltzmann code for DNS of flow in porous media
• LIFE – A parallel lattice Boltzmann-immersed boundary-finite element (LIFE) solver for fluid-structure interaction

Immersed boundary

• IBAMR

Particle-in-cell

• MFiX
• PUMI-PIC

Domain decomposition

• hpddm
• LibGeoDecomp – an auto-parallelizing library for computer simulations (stencil codes, short-ranged n-body, meshfree methods, particle-in-cell codes)

Combustion

• https://www.exascaleproject.org/research-project/combustion-pele/
• https://amrex-combustion.github.io/PeleC/

Meshes

Note: many libraries declare „GPU support“, but most of the times it means that just the resulting linear algebra or at most some finite elements operations are accelerated on GPU. But the mesh itself is allocated on the host, arbitrary user kernels involving the mesh are not possible.

Data formats

• VTK file formats
• meshio – input/output for many mesh formats
• The ITAPS iMesh Interface
• MESIO – Highly-parallel loader and converter of external unstructured meshes databases

General data structures

• OpenMesh – generic data structure for representing and manipulating polygonal meshes (only boundary representation, no volumetric meshes)
• ViennaMesh (mesh generator), ViennaGrid (C++ library, does not support GPUs)
• SCOREC (includes module PUMI: Parallel Unstructured Mesh Infrastructure (pdf))
• DUNE grid interface (very general interface specification and multiple implementations designed for different applications, there is no implementation with GPU support)
• MOAB (Mesh-Oriented datABase) – can store structured and unstructured mesh, implements the ITAPS iMesh interface, supports common parallel mesh operations like parallel import and export (to/from a single HDF5-based file), parallel ghost exchange, communication of field data, and general sending and receiving of mesh and metadata between processors
• Petsc object DMPLEX
• Structured Adaptive Mesh Refinement Application Infrastructure (SAMRAI)
• omega_h (simplex mesh adaptivity using MPI, OpenMP, CUDA) – does not build with CUDA 11.2
• bitpit mesh modules – PArallel Balanced Linear Octree, dynamic load-balancing with MPI, surface and volume meshes, based on C++ STL data structures
• GMlib – GPU computing on unstructured meshes (OpenCL)
• OP2 – open-source framework for the execution of unstructured grid applications on clusters of GPUs or multi-core CPUs (interesting MPI dev documentation; domain-specific language with pre-processors to C/CUDA)
• GMDS – A C++ library for writing meshing algorithms (paper)
• PMP – A C++ library with a half-edge mesh data structure for polygonal meshes
• AMReX – Software Framework for Block Structured AMR
• p4est – Parallel AMR on Forests of Octrees

Polygonal and polyhedral meshes

• https://github.com/mlivesu/cinolib
• https://github.com/avaxman/libhedra
• https://github.com/cemcen/Delynoi

Numerical simulation frameworks

• Deal.II (tutorial)
• OpenFoam mesh description
• libMesh – a FEM framework for the numerical simulation of partial differential equations using arbitrary unstructured discretizations on serial and parallel platforms, supports adaptive refinement

Generators

More complete lists:

• https://github.com/nschloe/awesome-scientific-computing#meshing
• http://www.robertschneiders.de/meshgeneration/software.html

Notable tools and libraries:

• CGAL: The Computational Geometry Algorithms Library
  • http://www.cgal.org/
  • http://doc.cgal.org/latest/Mesh_2/index.html#Chapter_2D_Conforming_Triangulations_and_Meshes
  • http://doc.cgal.org/latest/Mesh_3/index.html#Chapter_3D_Mesh_Generation
  • http://doc.cgal.org/latest/Surface_mesh_segmentation/index.html
• CUBIT – geometry and mesh generation toolkit (manual)
• MMG – moving mesh generator
• VoroCrust – conforming Voronoi meshing of non-convex and non-manifold domains with guarantees on the quality of both surface and volume elements (not open-source)
• Hexotic – proprietary hexahedral mesh generator based on the octree method (integrated in Spatial‘s 3D Precise Mesh)
• NekMesh – An open-source high-order mesh generation framework (for nektar++)

Visualization / post-processing

• VTK
• VCGlib – C++ templated library for manipulation, processing and displaying with OpenGL of triangle and tetrahedral meshes (only boundary representation, no volumetric meshes)

Stencils / structured grids

• https://op-dsl.github.io/
• http://www.libgeodecomp.org/
• https://github.com/naoyam/physis/
• https://code.google.com/archive/p/patus/
• OpenVDB: hierarchical data structure and a suite of tools for efficient manipulation of sparse volumetric data on a 3D grid
  • https://www.openvdb.org/
  • https://academysoftwarefoundation.github.io/openvdb/codeExamples.html
  • https://www.aswf.io/news/nanovdb/
  • https://developer.nvidia.com/gvdb

Non-linear optimization

• https://github.com/kthohr/optim
• https://github.com/Rookfighter/gradient-descent-cpp
• https://github.com/blinry/nelder-mead-optimizer (old, bad design)

CUDA

• https://github.com/harrism/hemi
• https://github.com/eyalroz/cuda-api-wrappers
• https://github.com/NVlabs/cub
• https://github.com/moderngpu/moderngpu
• https://github.com/ComputationalRadiationPhysics/cuda_memtest

Python

• pandas:
  • http://pbpython.com/improve-pandas-excel-output.html
  • http://pandas.pydata.org/pandas-docs/version/0.17.1/style.html#style
  • http://pandas.pydata.org/pandas-docs/version/0.17.1/tutorials.html
• https://github.com/woseseltops/pyscreen
• solvers:
  • https://github.com/pyamg/pyamg
  • https://github.com/andrenarchy/krypy
• visualization:
  • https://k3d-jupyter.org/

Data file formats

• CGNS
• NetCDF
• HDF

MPI

• OpenMPI‘s hwloc
• MVAPICH benchmarks

Job schedulers / workload managers

• Biowulf User Guide (SLURM)
• Building pipelines using slurm dependencies

Cryptography

• Botan – aims to be the best option for cryptography in C++ by offering the tools necessary to implement a range of practical systems, such as TLS protocol, X.509 certificates, modern AEAD ciphers, PKCS#11 and TPM hardware support, password hashing, and post quantum crypto schemes.