Featured Open Source Projects

A rich ecosystem of high-performance code

Packages / Scientific Codes

Applications and libraries for applied mathematical and scientific problems

ABINIT

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials
Tags: electronic structure calculations quantum chemistry physics molecular dynamics mpi

ADflow

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

Atomic interaction potentials based on artificial neural networks
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BandUP

Band Unfolding code for Plane-wave based calculations
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BigDFT

fast, precise, and flexible DFT code for ab-initio atomistic simulation
Tags: electronic-structure wavelets density-functional-theory

CaNS

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

Castro

An adaptive mesh, astrophysical radiation hydrodynamics simulation code
Tags: adaptive mesh astrophysics radiation hydrodynamics

CFL3D

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

continuum damage mechanics (CDM) material model intended for use with the Abaqus finite element code
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cp2k

quantum chemistry and solid state physics software package that can perform atomistic simulations
Tags: quantum chemistry physics molecular dynamics metadynamics mpi cuda

CTSM

The Community Terrestrial Systems Model
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Dalton

Powerful molecular electronic structure program
Tags: electronic-structure relativistic

DFT-D4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Tags: dft-d dispersion-correction

dftatom

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
Tags: electronic structure calculations atomic

DFTB+

DFTB+ general package for performing fast atomistic simulations
Tags: tight-binding quantum-mechanics density-functional-theory

eT

electronic structure program with coupled cluster, multiscale and multilevel methods
Tags: electronic-structure coupled-cluster

fds

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

Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver
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fluidity

Computational fluid dynamics code with adaptive unstructured mesh capabilities
Tags: cfd computational fluid dynamics unstructured

FMS

Flexible Modeling System
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freeCappuccino

A three-dimensional unstructured finite volume code for fluid flow simulations.
Tags: finite volume turbulent turbulence

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
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HANDE

Open source stochastic quantum chemistry
Tags: qmc electronic-structure

ICAR

The Intermediate Complexity Atmospheric Research model
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lesgo

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libmbd

Many-body dispersion library
Tags: dispersion-correction

LSDalton

Linear scaling molecular electronic structure program
Tags: electronic-structure relativistic

MESA

Modules for Experiments in Stellar Astrophysics
Tags: stellar astrophysics

MITgcm

M.I.T General Circulation Model master code and documentation repository
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MOM6

Modular Ocean Model
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MPAS-Model

collaborative project for developing atmosphere, ocean, and other earth-system simulation components for use in climate, regional climate, and weather studies
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NASTRAN 93

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

NASTRAN 95

NASA Structural Analysis System, a finite element analysis program (FEA) completed in the early 1970's
Tags: finite element structural eigne stability loads

Nek5000

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

NWChem

Open Source High-Performance Computational Chemistry
Tags: computational-chemistry parallel-computing electronic-structure-calculations molecular-simulations density-functional-theory hartree-fock quantum-chemistry

Octopus

Real-space Time-Dependent Density Functional Theory code
Tags: electronic-structure

OFF

Finite volume fluid dynamics
Tags: godunov riemann euler runge kutta structured

OpenMolcas

Quantum chemistry software package for multiconfigurational approaches to the electronic structure
Tags: electronic-structure casscf caspt2

OpenSWPC

A Seismic Wave Propagation Code by Parallel Finite Difference Method
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Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale
Tags: electronic structure calculations quantum chemistry physics molecular dynamics mpi

QUIP

The QUIP package is a collection of software tools to carry out molecular dynamics simulations.
Tags: electronic structure calculations quantum chemistry physics molecular dynamics mpi qm-mm

siesta

A first-principles materials simulation code using DFT
Tags: electronic-structure density-functional-theory

SNAP

proxy application to model the performance of a modern discrete ordinates neutral particle transport application
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Specfem3D

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

Software Tools for Molecular Design
Tags: molecular-modeling

Tracmass

Lagrangian particle tracking code
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Truchas

3D Multiphysics Simulation of Metal Casting and Processing
Tags: fluid dynamics metal casting multiphysics hpc

Wannier90

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

Weather Research and Forecasting model
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xtb

Semiempirical Extended Tight-Binding Program Package
Tags: quantum-chemistry computational-chemistry atomistic-simulations
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