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

: : BSD-3-Clause : : : :

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

: 9.6.2 : GNU General Public License v3.0 : 165 :72 : November 2021 : 14

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

: v2.7.4 : Other : 128 :84 : July 2022 : 38

aenet #

Atomic interaction potentials based on artificial neural networks

Tags:

: : Mozilla Public License 2.0 : 84 :41 : March 2022 : 4

BandUP #

Band Unfolding code for Plane-wave based calculations

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: v2.9.0 : GNU General Public License v3.0 : 76 :43 : April 2021 : 11

BigDFT #

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

Tags: electronic-structure wavelets density-functional-theory

: : custom : : : :

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

: v1.3.1 : MIT License : 121 :47 : July 2022 : 0

Cantera #

Chemical kinetics, thermodynamics, and transport tool suite

Tags:

: v2.6.0 : Other : 420 :282 : July 2022 : 83

Castro #

An adaptive mesh, astrophysical radiation hydrodynamics simulation code

Tags: adaptive mesh astrophysics radiation hydrodynamics

: 22.08 : Other : 211 :80 : August 2022 : 101

CFL3D #

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

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: : Apache License 2.0 : 223 :161 : July 2022 : 8

CompDam_DGD #

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

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: v2.5.0 : Other : 68 :53 : May 2022 : 4

cp2k #

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

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

: v2022.1 : GNU General Public License v2.0 : 482 :270 : July 2022 : 95

crest #

Conformer-rotamer ensemble search tool

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

: : GNU Lesser General Public License v3.0 : 5 :0 : June 2022 : 0

CTSM #

The Community Terrestrial Systems Model

Tags:

: release-clm5.0.35 : Other : 189 :237 : July 2022 : 545

Dalton #

Powerful molecular electronic structure program

Tags: electronic-structure relativistic

: : LGPL-2.1 : : : :

DAMASK #

A unified multi-physics crystal plasticity simulation package

Tags: plasticity simulation material multi-physics

: : Other : 50 :22 : August 2022 : 0

DFT-D4 #

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Tags: dft-d dispersion-correction

: v3.4.0 : GNU Lesser General Public License v3.0 : 99 :34 : May 2022 : 18

dftatom #

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

Tags: electronic-structure atomic

: : MIT License : 47 :15 : September 2019 : 9

DFTB+#

DFTB+ general package for performing fast atomistic simulations

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

: 22.1 : Other : 223 :134 : July 2022 : 94

DL_POLY_4 #

classical molecular dynamics code developed at Daresbury Laboratory since 1992

Tags: molecular-dynamics mpi

: : LGPL-3.0 : : : :

Elk #

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

Tags: density-functional-theory

: : GPL-3.0 : : : :

eT #

electronic structure program with coupled cluster, multiscale and multilevel methods

Tags: electronic-structure coupled-cluster

: : GPL-3.0 : : : :

FATODE #

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

Tags: ode-solver

: : Other : 8 :1 : October 2019 : 0

fds #

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

Tags:

: FDS6.7.9 : Other : 425 :449 : August 2022 : 83

flexi #

Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver

Tags:

: : GNU General Public License v3.0 : 111 :51 : July 2022 : 1

fluidity #

Computational fluid dynamics code with adaptive unstructured mesh capabilities

Tags: cfd computational-fluid-dynamics unstructured

: 4.1.19 : Other : 303 :102 : July 2022 : 36

FMS #

Flexible Modeling System

Tags:

: 2022.03 : Other : 62 :107 : July 2022 : 55

freeCappuccino #

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

Tags: finite volume turbulent turbulence

: : GNU General Public License v3.0 : 44 :22 : March 2022 : 3

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:

: : Other : 35 :19 : May 2022 : 0

Gemini3D #

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

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: v1.6.1 : Apache License 2.0 : 42 :21 : July 2022 : 17

HANDE #

Open source stochastic quantum chemistry

Tags: qmc electronic-structure

: : GNU Lesser General Public License v2.1 : 60 :16 : June 2022 : 2

ICAR #

The Intermediate Complexity Atmospheric Research model

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: 2.0 : MIT License : 55 :46 : October 2021 : 6

LATTE #

Open source density functional tight binding molecular dynamics

Tags: tight-binding molecular-dynamics

: v1.2.2 : Other : 31 :20 : April 2020 : 21

lesgo #

Tags:

: : GNU General Public License v3.0 : 92 :57 : January 2021 : 5

libmbd #

Many-body dispersion library

Tags: dispersion-correction

: 0.12.5 : Mozilla Public License 2.0 : 37 :16 : May 2022 : 6

librsb #

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

Tags: linear-algebra openmp

: : LGPL-3.0-or-later : : : :

LSDalton #

Linear scaling molecular electronic structure program

Tags: electronic-structure relativistic

: : LGPL-2.1 : : : :

MESA #

Modules for Experiments in Stellar Astrophysics

Tags: stellar astrophysics

: : GPL-2 : : : :

MITgcm #

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

Tags:

: checkpoint68i : MIT License : 249 :198 : July 2022 : 127

MOM6 #

Modular Ocean Model

Tags:

: : Other : 2 :11 : July 2022 : 8

MPAS-Model #

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

Tags:

: v7.3 : BSD-3-Clause : 166 :252 : March 2022 : 100

NASTRAN 93 #

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

Tags: finite element structural

: : NASA-1.3 : 126 :73 : December 2015 : 0

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

: : NASA-1.3 : 318 :190 : December 2015 : 14

Nek5000 #

MPI parallel higher-order spectral element CFD solver

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

: v19.0 : Other : 278 :199 : April 2022 : 58

NWChem #

Open Source High-Performance Computational Chemistry

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

: v7.0.2-release : Other : 342 :133 : July 2022 : 46

Octopus #

Real-space Time-Dependent Density Functional Theory code

Tags: electronic-structure

: : GPL-2.0 : : : :

OFF #

Finite volume fluid dynamics

Tags: godunov riemann euler runge kutta structured

: : GPL-3.0 : 111 :56 : May 2017 : 7

OpenMolcas #

Quantum chemistry software package for multiconfigurational approaches to the electronic structure

Tags: electronic-structure casscf caspt2

: : LGPL-2.1 : : : :

OpenSWPC #

A Seismic Wave Propagation Code by Parallel Finite Difference Method

Tags:

: 5.2.0 : MIT License : 85 :41 : August 2021 : 2

pencil-code #

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

Tags: finite-difference hydrodynamics magnetic-field particles

: v2021.02.20 : GPL-2.0 : 145 :82 : August 2022 : 4

qcxms #

Quantum mechanic mass spectrometry calculation program

Tags: computational-chemistry molecular-dynamics mass-spectrometry

: v.5.2.0 : GNU Lesser General Public License v3.0 : 25 :10 : July 2022 : 3

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

: qe-7.0 : GNU General Public License v2.0 : 477 :250 : July 2022 : 0

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

: QUICK-22.03 : Mozilla Public License 2.0 : 58 :31 : July 2022 : 24

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

: py2 : GPL-2 : 239 :98 : July 2022 : 64

SeisSol #

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

Tags: hpc earthquakes dynamic-rupture

: sc21revision : BSD 3-Clause “New” or “Revised” License : 166 :84 : July 2022 : 53

siesta #

A first-principles materials simulation code using DFT

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

: : GPL-3.0 : : : :

SLICOT #

A Fortran subroutines library for systems and control

Tags:

: v5.8 : BSD 3-Clause “New” or “Revised” License : 19 :7 : May 2022 : 2

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

: v0.2.0 : MIT License : 26 :7 : July 2022 : 11

SNAP #

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

Tags:

: : BSD-3-Clause : 42 :29 : September 2021 : 2

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)

Tags:

: : GNU General Public License v3.0 : 248 :191 : July 2021 : 86