Featured Open Source Projects

A rich ecosystem of high-performance code

# Applications and libraries for applied mathematical and scientific problems#

Library for 2D pencil decomposition and distributed Fast Fourier Transform

Tags: fft parallel distributed-memory openmpi

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials

Tags: electronic-structure quantum-chemistry physics molecular-dynamics mpi

A finite volume RANS solver tailored for gradient-based aerodynamic design optimization

Tags: simulation computational-fluid-dynamics automatic-differentiation adjoint structured multiblock overset python hpc cfd mpi

Atomic interaction potentials based on artificial neural networks

Modern Fortran implementations of standard models used in fundamental astronomy

Tags: astronomy

Band Unfolding code for Plane-wave based calculations

fast, precise, and flexible DFT code for ab-initio atomistic simulation

Tags: electronic-structure wavelets density-functional-theory

A code for fast, massively-parallel direct numerical simulations (DNS) of canonical flows

Tags: fluid-dynamics fluid-simulation computational-fluid-dynamics turbulence high-performance-computing hpc cfd

Chemical kinetics, thermodynamics, and transport tool suite

An adaptive mesh, astrophysical radiation hydrodynamics simulation code

Tags: adaptive mesh astrophysics radiation hydrodynamics

Structured-grid, cell-centered, upwind-biased, Reynolds-averaged Navier-Stokes (RANS) code

continuum damage mechanics (CDM) material model intended for use with the Abaqus finite element code

quantum chemistry and solid state physics software package that can perform atomistic simulations

Tags: quantum-chemistry physics molecular-dynamics metadynamics mpi cuda

Conformer-rotamer ensemble search tool

Tags: computational-chemistry atomistic-simulations conformational-analysis metadynamics

The Community Terrestrial Systems Model

A unified multi-physics crystal plasticity simulation package

Tags: plasticity simulation material multi-physics

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Tags: dft-d dispersion-correction

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

Tags: electronic-structure atomic

DFTB+ general package for performing fast atomistic simulations

Tags: tight-binding quantum-mechanics density-functional-theory

classical molecular dynamics code developed at Daresbury Laboratory since 1992

Tags: molecular-dynamics mpi

An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features

Tags: density-functional-theory

electronic structure program with coupled cluster, multiscale and multilevel methods

Tags: electronic-structure coupled-cluster

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

Tags: ode-solver

Large-eddy simulation code for low-speed flows, with an emphasis on smoke and heat transport from fires.

Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver

Computational fluid dynamics code with adaptive unstructured mesh capabilities

Tags: cfd computational-fluid-dynamics unstructured

Flexible Modeling System

A software package for training Behler-Parrinello neural networks

Tags: machine-learning neural-networks bpnn atomistic-simulations

A three-dimensional unstructured finite volume code for fluid flow simulations.

Tags: finite volume turbulent turbulence

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

3D ionospheric model covering local (> 10 gyroradii) to global scales.

The Intermediate Complexity Atmospheric Research model

Open source density functional tight binding molecular dynamics

Tags: tight-binding molecular-dynamics

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

Tags: linear-algebra openmp

Linear scaling molecular electronic structure program

Tags: electronic-structure relativistic

M.I.T General Circulation Model master code and documentation repository

Modular Ocean Model

collaborative project for developing atmosphere, ocean, and other earth-system simulation components for use in climate, regional climate, and weather studies

NASTRAN is the NASA Structural Analysis System, a finite element analysis program (FEA)

Tags: finite element structural

NASA Structural Analysis System, a finite element analysis program (FEA) completed in the early 1970’s

Tags: finite element structural eigne stability loads

MPI parallel higher-order spectral element CFD solver

Tags: cfd computational-fluid-dynamics spectral element higher order mpi parallel les rans

Open Source High-Performance Computational Chemistry

Tags: computational-chemistry parallel-computing electronic-structure molecular-simulations density-functional-theory hartree-fock quantum-chemistry

Quantum chemistry software package for multiconfigurational approaches to the electronic structure

Tags: electronic-structure casscf caspt2

A Seismic Wave Propagation Code by Parallel Finite Difference Method

A high-order finite-difference code for compressible hydrodynamic flows with magnetic fields and particles

Tags: finite-difference hydrodynamics magnetic-field particles

Quantum mechanic mass spectrometry calculation program

Tags: computational-chemistry molecular-dynamics mass-spectrometry

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale

Tags: electronic-structure quantum-chemistry physics molecular-dynamics mpi

A GPU-enabled ab initio quantum chemistry software package

Tags: computational-chemistry parallel-computing electronic-structure molecular-simulations density-functional-theory hartree-fock quantum-chemistry

The QUIP package is a collection of software tools to carry out molecular dynamics simulations.

Tags: electronic-structure quantum-chemistry physics molecular-dynamics mpi qm-mm

Modern Fortran library for finding the roots of continuous scalar functions of a single real variable

A software for the numerical simulation of seismic wave phenomena and earthquake dynamics

Tags: hpc earthquakes dynamic-rupture

A first-principles materials simulation code using DFT

Tags: electronic-structure density-functional-theory molecular-dynamics mpi

A Fortran subroutines library for systems and control

A multi-block solver for massively parallel direct numerical simulations (DNS) of fluid flows

Tags: fluid-dynamics fluid-simulation computational-fluid-dynamics turbulence high-performance-computing hpc cfd

proxy application to model the performance of a modern discrete ordinates neutral particle transport application

Simulates acoustic (fluid), elastic (solid), coupled acoustic/elastic, poroelastic or seismic wave propagation in any type of conforming mesh of hexahedra (structured or not)

Lagrangian particle tracking code

3D Multiphysics Simulation of Metal Casting and Processing

Tags: fluid-dynamics metal-casting multiphysics hpc

Particle Physics Monte Carlo Event Generator

Tags: particle physics parallel mpi monte carlo optimization sampling integration

Weather Research and Forecasting model

Semiempirical Extended Tight-Binding Program Package

Tags: quantum-chemistry computational-chemistry atomistic-simulations

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