Featured Open Source Projects

A rich ecosystem of high-performance code

Applications and libraries for applied mathematical and scientific problems#

2DECOMP&FFT

Library for 2D pencil decomposition and distributed Fast Fourier Transform

Tags: fft parallel distributed-memory openmpi

ABINIT

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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

ADflow

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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

aenet

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Atomic interaction potentials based on artificial neural networks

BandUP

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Band Unfolding code for Plane-wave based calculations

BigDFT

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

Tags: electronic-structure wavelets density-functional-theory

CaNS

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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

Cantera

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Chemical kinetics, thermodynamics, and transport tool suite

Castro

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An adaptive mesh, astrophysical radiation hydrodynamics simulation code

Tags: adaptive mesh astrophysics radiation hydrodynamics

CFL3D

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

CompDam_DGD

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

cp2k

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

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

crest

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Conformer-rotamer ensemble search tool

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

CTSM

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The Community Terrestrial Systems Model

Dalton

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Powerful molecular electronic structure program

Tags: electronic-structure relativistic

DAMASK

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A unified multi-physics crystal plasticity simulation package

Tags: plasticity simulation material multi-physics

DFT-D4

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A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Tags: dft-d dispersion-correction

dftatom

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

Tags: electronic-structure atomic

DFTB+

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DFTB+ general package for performing fast atomistic simulations

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

DL_POLY_4

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classical molecular dynamics code developed at Daresbury Laboratory since 1992

Tags: molecular-dynamics mpi

Elk

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

Tags: density-functional-theory

eT

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electronic structure program with coupled cluster, multiscale and multilevel methods

Tags: electronic-structure coupled-cluster

FATODE

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

Tags: ode-solver

fds

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

flexi

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Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver

fluidity

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Computational fluid dynamics code with adaptive unstructured mesh capabilities

Tags: cfd computational-fluid-dynamics unstructured

FMS

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Flexible Modeling System

freeCappuccino

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

Tags: finite volume turbulent turbulence

Futility

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

Gemini3D

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

HANDE

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Open source stochastic quantum chemistry

Tags: qmc electronic-structure

ICAR

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The Intermediate Complexity Atmospheric Research model

LATTE

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Open source density functional tight binding molecular dynamics

Tags: tight-binding molecular-dynamics

libmbd

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Many-body dispersion library

Tags: dispersion-correction

librsb

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

Tags: linear-algebra openmp

LSDalton

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Linear scaling molecular electronic structure program

Tags: electronic-structure relativistic

MESA

Modules for Experiments in Stellar Astrophysics

Tags: stellar astrophysics

MITgcm

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

MOM6

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Modular Ocean Model

MPAS-Model

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

NASTRAN 93

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

Tags: finite element structural

NASTRAN 95

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

Tags: finite element structural eigne stability loads

Nek5000

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MPI parallel higher-order spectral element CFD solver

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

NWChem

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Open Source High-Performance Computational Chemistry

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

Octopus

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Real-space Time-Dependent Density Functional Theory code

Tags: electronic-structure

OFF

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Finite volume fluid dynamics

Tags: godunov riemann euler runge kutta structured

OpenMolcas

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Quantum chemistry software package for multiconfigurational approaches to the electronic structure

Tags: electronic-structure casscf caspt2

OpenSWPC

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A Seismic Wave Propagation Code by Parallel Finite Difference Method

pencil-code

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

Tags: finite-difference hydrodynamics magnetic-field particles

qcxms

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Quantum mechanic mass spectrometry calculation program

Tags: computational-chemistry molecular-dynamics mass-spectrometry

Quantum ESPRESSO

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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

QUICK

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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

QUIP

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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

SeisSol

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

Tags: hpc earthquakes dynamic-rupture

siesta

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A first-principles materials simulation code using DFT

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

SLICOT

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A Fortran subroutines library for systems and control

SNaC

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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

SNAP

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

Specfem3D

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

tinker

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Software Tools for Molecular Design

Tags: molecular-modeling

Tracmass

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Lagrangian particle tracking code

Truchas

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3D Multiphysics Simulation of Metal Casting and Processing

Tags: fluid-dynamics metal-casting multiphysics hpc

Wannier90

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The Maximally-Localised Generalised Wannier Functions Code

Tags: electronic-structure

WHIZARD

Particle Physics Monte Carlo Event Generator

Tags: particle physics parallel mpi monte carlo optimization sampling integration

WRF

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Weather Research and Forecasting model

xtb

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Semiempirical Extended Tight-Binding Program Package

Tags: quantum-chemistry computational-chemistry atomistic-simulations

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