Sélection de projets Open Source

Un riche écosystème de codes haute performance

Applications et bibliothèques pour les calculs mathématiques et scientifiques#

2DECOMP&FFT

Bibliothèque pour la décomposition en crayon 2D et la transformée de Fourier rapide distribuée

Tags: fft parallel distributed-memory openmpi

ABINIT

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ABINIT est une suite logicielle permettant de calculer les propriétés optiques, mécaniques, vibratoires et autres propriétés observables des matériaux

Tags: electronic-structure quantum-chemistry physics molecular-dynamics mpi

ADflow

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Un solveur RANS à volume fini conçu pour l’optimisation de la conception aérodynamique basée sur le gradient

Tags: simulation computational-fluid-dynamics automatic-differentiation adjoint structured multiblock overset python hpc cfd mpi

aenet

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Potentiels d’interaction atomique basés sur des réseaux neuronaux artificiels

astro-fortran

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Modern Fortran implementations of standard models used in fundamental astronomy

Tags: astronomy

BandUP

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Code de dépliage de bande pour les calculs basés sur les ondes planes

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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Une bibliothèque Fortran pour l’intégration d’équations différentielles ordinaires avec des capacités d’analyse de sensibilité directe et adjointe

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

Fortnet

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A software package for training Behler-Parrinello neural networks

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

freeCappuccino

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

Tags: finite volume turbulent turbulence

FTorch

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Allows users to interface into the PyTorch machine learning library

Futility

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Utilitaires Fortran comprenant un environnement de tests unitaires, des chaînes de longueur arbitraire, des objets liste de paramètres, des temporisateurs, des définitions géométriques, des wrappers de fichiers, des outils d’algèbre linéaire et le support du calcul parallèle

Gemini3D

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

HANDE

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Chimie quantique stochastique (open source)

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

lesgo

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libmbd

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Many-body dispersion library

Tags: dispersion-correction

librsb

Une bibliothèque de calcul parallèle à mémoire partagée de matrices creuses pour le format Recursive Sparse Blocks implémentant la norme Sparse BLAS

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

MOKIT

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Molecular orbital transfer utilities and automatic multi-reference calculations

Tags: electronic-structure quantum-chemistry casscf

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

preCICE

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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

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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

roots-fortran

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

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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Une bibliothèque de sous-routines Fortran pour les systèmes et le contrôle

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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