Scientific#
Applications and libraries for applied mathematical and scientific problems#
Library for 2D pencil decomposition and distributed Fast Fourier Transform
Tags: fft parallel distributed-memory openmpi
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
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
Modern Fortran implementations of standard models used in fundamental astronomy
Tags: astronomy
fast, precise, and flexible DFT code for ab-initio atomistic simulation
Tags: electronic-structure wavelets density-functional-theory
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
An adaptive mesh, astrophysical radiation hydrodynamics simulation code
Tags: adaptive mesh astrophysics radiation hydrodynamics
continuum damage mechanics (CDM) material model intended for use with the Abaqus finite element code
quantum chemistry and solid state physics software package that can perform atomistic simulations
Tags: quantum-chemistry physics molecular-dynamics metadynamics mpi cuda
Conformer-rotamer ensemble search tool
Tags: computational-chemistry atomistic-simulations conformational-analysis metadynamics
A unified multi-physics crystal plasticity simulation package
Tags: plasticity simulation material multi-physics
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Tags: dft-d dispersion-correction
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
Tags: electronic-structure atomic
DFTB+ general package for performing fast atomistic simulations
Tags: tight-binding quantum-mechanics density-functional-theory
classical molecular dynamics code developed at Daresbury Laboratory since 1992
Tags: molecular-dynamics mpi
An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features
Tags: density-functional-theory
electronic structure program with coupled cluster, multiscale and multilevel methods
Tags: electronic-structure coupled-cluster
A Fortran library for the integration of ordinary differential equations with direct and adjoint sensitivity analysis capabilities
Tags: ode-solver
Large-eddy simulation code for low-speed flows, with an emphasis on smoke and heat transport from fires.
a library for atomistic modeling environments.
Tags: machine-learning interatomic-potential crystal-structure-prediction electrostatic-energy-forces ions
Computational fluid dynamics code with adaptive unstructured mesh capabilities
Tags: cfd computational-fluid-dynamics unstructured
A software package for training Behler-Parrinello neural networks
Tags: machine-learning neural-networks bpnn atomistic-simulations
A three-dimensional unstructured finite volume code for fluid flow simulations.
Tags: finite volume turbulent turbulence
Fortran utilities including unit test harness, arbitrary length strings, parameter list objects, timers, geometry definitions, file wrappers, linear algebra tools, and parallel computing support
Atmospheric chemistry model
Tags: climate chemistry atmospheric-modelling atmospheric-chemistry
Open source density functional tight binding molecular dynamics
Tags: tight-binding molecular-dynamics
The Large-Eddy Simulation framework from the Turbulence Research Group at Johns Hopkins University
A shared memory parallel sparse matrix computations library for the Recursive Sparse Blocks format implementing the Sparse BLAS standard
Tags: linear-algebra openmp
Linear scaling molecular electronic structure program
Tags: electronic-structure relativistic
M.I.T General Circulation Model master code and documentation repository
Tags: ocean-modelling gfd automatic-differentiation data-assimilation exoplanets climate-science
Molecular orbital transfer utilities and automatic multi-reference calculations
Tags: electronic-structure quantum-chemistry casscf
collaborative project for developing atmosphere, ocean, and other earth-system simulation components for use in climate, regional climate, and weather studies
NASTRAN is the NASA Structural Analysis System, a finite element analysis program (FEA)
Tags: finite element structural
NASA Structural Analysis System, a finite element analysis program (FEA) completed in the early 1970’s
Tags: finite element structural eigne stability loads
MPI parallel higher-order spectral element CFD solver
Tags: cfd computational-fluid-dynamics spectral element higher order mpi parallel les rans
Open Source High-Performance Computational Chemistry
Tags: computational-chemistry parallel-computing electronic-structure molecular-simulations density-functional-theory hartree-fock quantum-chemistry
Quantum chemistry software package for multiconfigurational approaches to the electronic structure
Tags: electronic-structure casscf caspt2
A high-order finite-difference code for compressible hydrodynamic flows with magnetic fields and particles
Tags: finite-difference hydrodynamics magnetic-field particles
Smoothed particle hydrodynamics and magnetohydrodyanmics for astrophysics simulations
Tags: astrophysics SPH MHD hydrodynamics
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
Domain-specific compiler and code transformation system for Finite Difference/Volume/Element Earth-system models in Fortran
Tags: formatter compiler transformer
Quantum mechanic mass spectrometry calculation program
Tags: computational-chemistry molecular-dynamics mass-spectrometry
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
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
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
Package for predicting material interface structures
Tags: material structure phase atomic molecular-modeling
Modern Fortran library for finding the roots of continuous scalar functions of a single real variable
A software for the numerical simulation of seismic wave phenomena and earthquake dynamics
Tags: hpc earthquakes dynamic-rupture
A first-principles materials simulation code using DFT
Tags: electronic-structure density-functional-theory molecular-dynamics mpi
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
proxy application to model the performance of a modern discrete ordinates neutral particle transport application
Simulates acoustic (fluid), elastic (solid), coupled acoustic/elastic, poroelastic or seismic wave propagation in any type of conforming mesh of hexahedra (structured or not)
3D Multiphysics Simulation of Metal Casting and Processing
Tags: fluid-dynamics metal-casting multiphysics hpc
Particle Physics Monte Carlo Event Generator
Tags: particle physics parallel mpi monte carlo optimization sampling integration
Semiempirical Extended Tight-Binding Program Package
Tags: quantum-chemistry computational-chemistry atomistic-simulations
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