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

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

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

astro-fortran

Modern Fortran implementations of standard models used in fundamental astronomy

Tags: astronomy

BandUP

Band Unfolding code for Plane-wave based calculations

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

Cantera

Chemical kinetics, thermodynamics, and transport tool suite

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

CompDam_DGD

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

cp2k

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

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

crest

Conformer-rotamer ensemble search tool

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

CTSM

The Community Terrestrial Systems Model

Dalton

Powerful molecular electronic structure program

Tags: electronic-structure relativistic

DAMASK

A unified multi-physics crystal plasticity simulation package

Tags: plasticity simulation material multi-physics

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 atomic

DFTB+

DFTB+ general package for performing fast atomistic simulations

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

DL_POLY_4

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

electronic structure program with coupled cluster, multiscale and multilevel methods

Tags: electronic-structure coupled-cluster

FATODE

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

Tags: ode-solver

fds

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

flexi

Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver

fluidity

Computational fluid dynamics code with adaptive unstructured mesh capabilities

Tags: cfd computational-fluid-dynamics unstructured

FMS

Flexible Modeling System

Fortnet

A software package for training Behler-Parrinello neural networks

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

freeCappuccino

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

Tags: finite volume turbulent turbulence

FTorch

Allows users to interface into the PyTorch machine learning library

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

Gemini3D

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

HANDE

Open source stochastic quantum chemistry

Tags: qmc electronic-structure

ICAR

The Intermediate Complexity Atmospheric Research model

LATTE

Open source density functional tight binding molecular dynamics

Tags: tight-binding molecular-dynamics

lesgo

libmbd

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

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

MOKIT

Molecular orbital transfer utilities and automatic multi-reference calculations

Tags: electronic-structure quantum-chemistry casscf

MOM6

Modular Ocean Model

MPAS-Model

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

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 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

pencil-code

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

Tags: finite-difference hydrodynamics magnetic-field particles

preCICE

A coupling library for partitioned multi-physics simulations, including, but not restricted to fluid-structure interaction and conjugate heat transfer simulations.

Tags: cpp c python julia matlab rust mpi

qcxms

Quantum mechanic mass spectrometry calculation program

Tags: computational-chemistry molecular-dynamics mass-spectrometry

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 quantum-chemistry physics molecular-dynamics mpi

QUICK

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

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

roots-fortran

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

SeisSol

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

Tags: hpc earthquakes dynamic-rupture

siesta

A first-principles materials simulation code using DFT

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

SLICOT

A Fortran subroutines library for systems and control

SNaC

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

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

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)

tinker