Featured Open Source Projects

A rich ecosystem of high-performance code

Fortran libraries for linear algebra, optimization, root-finding etc.

2DECOMP&FFT

Library for 2D pencil decomposition and distributed Fast Fourier Transform

Tags: fft parallel distributed-memory openmpi

ARPACK

Collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.

Tags: eigenvalue eigenvector singular value decomposition svd

athena

A library for building, training and testing feed-forward neural networks.

Tags: machine-learning convolutional-neural-networks

bspline-fortran

Multidimensional B-Spline interpolation of data on a regular grid

Tags: spline interpolation extrapolation integration integral

DBCSR

Distributed block compresseed sparse row matrix library

Tags: linear-algebra parallel mpi openmp cuda hip

ddeabm

Modern Fortran implementation of the DDEABM Adams-Bashforth algorithm

Tags: ode adams-bashforth

ddPCM

A fast domain decomposition based implementation of the COSMO solvation model

Tags: continuum-solvation cosmo pcm cpcm

DelaunaySparse

Multivariate Interpolation via a Sparse Subset of the Delaunay Triangulation in Medium to High Dimensions.

Tags: interpolation openmp acm-toms

Differentia

Computes derivatives, gradients and Jacobians of Fortran functions/subroutines using forward automatic differentiation.

Tags: algorithmic derivative AD autodiff

dop853

Modern Fortran Edition of Hairer’s DOP853 ODE Solver

Tags: ode runge kutta

ElmerFEM

Finite element software for numerical solution of partial differential equations

Tags: pde fe

ELPA

Eigenvalue Solvers for Petaflop Applications

Tags: mpi gpu

FATODE

A Fortran library for the integration of ordinary differential equations with direct and adjoint sensitivity analysis capabilities

Tags: ode-solver

fgsl

Fortran interface to the GNU Scientific Library

fiats

A deep learning library for use in high-performance computing applications in modern Fortran

Tags: machine-learning

FLINT

Fortran Library for numerical INTegration of differential equations

Tags: ode runge kutta

fmm2d

Compute N-body interactions governed by the Laplace and Helmholtz equations, to a specified precision, in two dimensions, on a multi-core shared-memory machine.

Tags: fast-multipole-method

FMM3D

Compute N-body interactions governed by the Laplace and Helmholtz equations, to a specified precision, in three dimensions, on a multi-core shared-memory machine.

Tags: fast-multipole-method

FOODIE

Fortran Object-Oriented Differential-equations Integration Environment

Tags: ode pde euler runge kutta

fortranlib

Collection of personal scientific routines in Fortran

Tags: solver integral integrate interpolation histogram constants hdf5 error random posix angles probability stokes vectors

FTorch

Allows users to interface into the PyTorch machine learning library

Tags: machine-learning

Futility

Fortran utilities including unit test harness, arbitrary length strings, parameter list objects, timers, geometry definitions, file wrappers, linear algebra tools, and parallel computing support

GALAHAD

Modules for nonlinear optimization

Tags: least squares active set quadratic-programming interior point convex-programming linear-programming

HANDE

Open source stochastic quantum chemistry

Tags: qmc electronic-structure

Incompact3d

Solver for the incompressible Navier-Stokes equations

LAPACK

Routines for numerical linear algebra

Tags: blas linear-algebra

libnegf

A general library for Non Equilibrium Green’s Functions

Tags: transport electronic-structure

librsb

A shared memory parallel sparse matrix computations library for the Recursive Sparse Blocks format implementing the Sparse BLAS standard

Tags: linear-algebra openmp

Los Alamos Grid Toolbox (LaGriT)

a library of user callable tools that provide mesh generation, mesh optimization and dynamic mesh maintenance

MapTran3D

Geodesy, 3D coordinate conversions for ECEF, ENU, ECI, …

neural-fortran

A parallel neural net microframework.

Tags: back propagation coarray

nlesolver-fortran

Nonlinear equation solver with modern Fortran

NTPoly

A massively parallel library for computing the functions of sparse matrices.

Tags: mpi

NUFFT

Non-Uniform Fast Fourier Transforms

Tags: non-uniform-fft fft

NumDiff

a modern Fortran interface for computing the Jacobian (derivative) matrix of m nonlinear functions which depend on n variables

Tags: finite difference

Numerical methods in fortran

Solving linear, nonlinear equations, ordinary differential equations

Tags: ode pde integral stochastic quadrature plotting

ODEPACK

A Systematized Collection of ODE Solvers (FORTRAN 77)

Tags: ode runge kutta adams-bashforth

OpenBLAS

Optimized BLAS library based on GotoBLAS2

Tags: blas linear-algebra

OpenFFT

Open source parallel package for computing multi-dimensional Fast Fourier Transforms (3-D and 4-D FFTs)

Tags: fft openmpi domain-decomposition-method

ParaMonte

A general-purpose high-performance MPI/Coarray-parallel Monte Carlo simulation library implemented in Fortran 2018 with interfaces to C/C++/Fortran/MATLAB/Python

Tags: parallel mpi coarray monte carlo mcmc c cpp matlab python statistics bayesian stochastic optimization sampling integration machine learning

PCHIP

Piecewise Cubic Hermite Interpolation Package

Tags: hermite spline interpolation integration integral

PENF

Provides portable kind-parameters and many useful procedures to deal with them

Tags: kinds integer real ieee floating point floats precision

PoisFFT

Library to solve Poisson equation on a uniform Cartesian grid using the Fast Fourier Transform

Tags: fft poisson

PROPACK

Software package for computing the singular value decomposition of large and sparse or structured matrices

Tags: linear-algebra svd lanczos-bidiagonalization openmp

PSBLAS

Parallel Sparse BLAS

Tags: linear-algebra mpi

QMD-PROGRESS

Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.

Tags: mpi

QNSTOP

Quasi-Newton Algorithm for Stochastic Optimization.

Tags: quasi-newton-optimization stochastic-optimization acm-toms

qr_mumps

A parallel multifrontal solver for sparse linear systems based on QR and Cholesky decomposition

Tags: QR Cholesky sparse multifrontal least-squares

quadpack

Fortran library for the numerical computation of definite one-dimensional integrals

Tags: quadpack quadpack2 integrals

quaff

Quantities for Fortran. Make math with units more convenient

regridpack

Suite of Fortran routines for interpolating values between one-, two-, three-, and four-dimensional arrays defined on uniform or nonuniform orthogonal grids

Tags: linear cubic interpolation

rng_fortran

Pseudo random number generator in Fortran, internally using xoroshiro128+

Tags: uniform normal poisson distributed

RPNcalc

Reverse Polish Notation calculator for interactive console use

SciFortran

collection of fortran modules and procedures for scientific calculations.

SHTOOLS

A Fortran-95/Python library that can be used to perform spherical harmonic transforms

Tags: spectral analysis Slepian bases gravitational magnetic field openmp

SLICOT

A Fortran subroutines library for systems and control

slsqp

SLSQP nonlinear constrained optimizer

Tags: nonlinear-programming equality inequality constraints

Tapenade

A tool for automatic differentiation (forward/reverse) of Fortran and c programs

Tags: algorithmic derivative ad

VTMOP

Solver for Blackbox Multiobjective Optimization Problems.

Tags: global-optimization simulation-optimization blackbox-optimization multiobjective-optimization multicriteria-optimization response-surface-methodology acm-toms

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