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

## 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.

## ICAR

The Intermediate Complexity Atmospheric Research model

## LATTE

Open source density functional tight binding molecular dynamics

Tags: tight-binding molecular-dynamics

## 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

## MITgcm

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

## 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

## 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

## 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)

## Tracmass

Lagrangian particle tracking code

## Truchas

3D Multiphysics Simulation of Metal Casting and Processing

Tags: fluid-dynamics metal-casting multiphysics hpc

## WHIZARD

Particle Physics Monte Carlo Event Generator

Tags: particle physics parallel mpi monte carlo optimization sampling integration

## WRF

Weather Research and Forecasting model

## xtb

Semiempirical Extended Tight-Binding Program Package

Tags: quantum-chemistry computational-chemistry atomistic-simulations

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