Featured Open Source Projects

A rich ecosystem of high-performance code

Packages / Numerical projects

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

ARPACK

Collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.
Tags: eigenvalue eigenvector singular value decomposition svd

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

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

ElmerFEM

Finite element software for numerical solution of partial differential equations
Tags: pde fe

ELPA

Eigenvalue Solvers for Petaflop Applications
Tags: mpi gpu

fgsl

Fortran interface to the GNU Scientific Library
Tags:

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

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
Tags:

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

LAPACK

Routines for numerical linear algebra
Tags: blas linear-algebra

libnegf

A general library for Non Equilibrium Green's Functions
Tags: transport electronic-structure

Los Alamos Grid Toolbox (LaGriT)

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

MapTran3D

Geodesy, 3D coordinate conversions for ECEF, ENU, ECI, ...
Tags:

neural-fortran

A parallel neural net microframework.
Tags: back propagation coarray

NTPoly

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

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

OpenBLAS

Optimized BLAS library based on GotoBLAS2
Tags: blas linear-algebra

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

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

PSBLAS

Parallel Sparse BLAS
Tags: linear-algebra mpi

QMD-PROGRESS

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

quaff

Quantities for Fortran. Make math with units more convenient
Tags:

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
Tags:

SciFortran

collection of fortran modules and procedures for scientific calculations.
Tags:

SHTOOLS

A Fortran-95/Python library that can be used to perform spherical harmonic transforms
Tags: spectral analysis Slepian bases gravitational magnetic field openmp

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
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