ARPACK-NG is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.

This package contains software that will allow you to use existing neural network potential parameterizations to predict energies and forces (with standalone tools but also in conjunction with the MD software LAMMPS). In addition it is possible to train new neural network potentials with the provided training tools.

OpenBLAS is a Basic Linear Algebra Subprograms (BLAS) library forked from the GotoBLAS2-1.13 BSD version.

SYMPOW is a mathematical program to compute special values of symmetric power elliptic curve L-functions; it can compute up to about 64 digits of precision.

SuiteSparse is a suite of sparse matrix algorithms. This package contains a library with common configuration options.

GNU Units converts numeric quantities between units of measure. It can handle scale changes through adaptive usage of standard scale prefixes (micro-, kilo-, etc.). It can also handle nonlinear conversions such as Fahrenheit to Celsius. Its interpreter is powerful enough to be used effectively as a scientific calculator.

DUNE, the Distributed and Unified Numerics Environment is a modular toolbox for solving partial differential equations (PDEs) with grid-based methods. It supports the easy implementation of methods like Finite Elements (FE), Finite Volumes (FV), and also Finite Differences (FD).

Gnuplot is a portable command-line driven graphing utility. It was originally created to allow scientists and students to visualize mathematical functions and data interactively, but has grown to support many non-interactive uses such as web scripting. It is also used as a plotting engine by third-party applications like Octave.

ndim computes all kinds of volumes and integrals of monomials over such volumes in a fast, numerically stable way, using recurrence relations.

PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations.

The Combinatorial BLAS (CombBLAS) is an extensible distributed-memory parallel graph library offering a small but powerful set of linear algebra primitives specifically targeting graph analytics.

This package provides a computer algebra system--an alternative to Wolfram.

This is a filter for HDF5 that uses the Blosc compressor; by installing this filter, you can read and write HDF5 files with Blosc-compressed datasets.

GNU Octave is a high-level interpreted language that is specialized for numerical computations. It can be used for both linear and non-linear applications and it provides great support for visualizing results. Work may be performed both at the interactive command-line as well as via script files.

MUMPS (MUltifrontal Massively Parallel sparse direct Solver) solves a sparse system of linear equations A x = b using Gaussian elimination.

SPEX is a set of routines for sparse exact linear algebra. It contains the SPEX Left LU library for computing a sparse exact left-looking LU factorization for solving unsymmetric sparse linear systems.

HYPRE is a software library of high performance preconditioners and solvers for the solution of large, sparse linear systems of equations. It features multigrid solvers for both structured and unstructured grid problems.

Qhull computes the convex hull, Delaunay triangulation, Voronoi diagram, halfspace intersection about a point, furthest-site Delaunay triangulation, and furthest-site Voronoi diagram. The source code runs in 2-d, 3-d, 4-d, and higher dimensions. Qhull implements the Quickhull algorithm for computing the convex hull. It handles roundoff errors from floating point arithmetic. It computes volumes, surface areas, and approximations to the convex hull.

Qhull does not support triangulation of non-convex surfaces, mesh generation of non-convex objects, medium-sized inputs in 9-D and higher, alpha shapes, weighted Voronoi diagrams, Voronoi volumes, or constrained Delaunay triangulations.

The Interior Point Optimizer (IPOPT) is a software package for large-scale nonlinear optimization. It provides C++, C, and Fortran interfaces.

Armadillo is a C++ linear algebra library, aiming towards a good balance between speed and ease of use. It is useful for algorithm development directly in C++, or quick conversion of research code into production environments. It can be used for machine learning, pattern recognition, signal processing, bioinformatics, statistics, econometrics, etc. The library provides efficient classes for vectors, matrices and cubes, as well as 150+ associated functions (e.g., contiguous and non-contiguous submatrix views).

This package provides a Django front end for Mathics3.

PETSc, the Portable, Extensible Toolkit for Scientific Computation, is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations. It employs the MPI standard for all message-passing communication. petsc4py provides Python bindings to almost all functions of PETSc.

PDELab is a partial differential equations solver toolbox built on top of DUNE, the Distributed and Unified Numerics Environment.

libensemble is a complete toolkit for dynamic ensembles of calculations. It connects deciders to experiments or simulations.