## ABINIT |
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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
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## ADflow |
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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
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## aenet |
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Atomic interaction potentials based on artificial neural networks | ||||||

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## BandUP |
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Band Unfolding code for Plane-wave based calculations | ||||||

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

Tags: electronic-structure wavelets density-functional-theory
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## 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
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## Cantera |
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Chemical kinetics, thermodynamics, and transport tool suite | ||||||

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## Castro |
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An adaptive mesh, astrophysical radiation hydrodynamics simulation code | ||||||

Tags: adaptive mesh astrophysics radiation hydrodynamics
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## CFL3D |
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Structured-grid, cell-centered, upwind-biased, Reynolds-averaged Navier-Stokes (RANS) code | ||||||

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

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## 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
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## crest |
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Conformer-rotamer ensemble search tool | ||||||

Tags: computational-chemistry atomistic-simulations conformational-analysis metadynamics
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## CTSM |
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The Community Terrestrial Systems Model | ||||||

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## Dalton |
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Powerful molecular electronic structure program | ||||||

Tags: electronic-structure relativistic
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## DAMASK |
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A unified multi-physics crystal plasticity simulation package | ||||||

Tags: plasticity simulation material multi-physics
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## DFT-D4 |
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A Generally Applicable Atomic-Charge Dependent London Dispersion Correction | ||||||

Tags: dft-d dispersion-correction
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## dftatom |
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Routines for Radial Integration of Dirac, SchrÃ¶dinger, and Poisson Equations | ||||||

Tags: electronic-structure atomic
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## DFTB+ |
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DFTB+ general package for performing fast atomistic simulations | ||||||

Tags: tight-binding quantum-mechanics density-functional-theory
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## DL_POLY_4 |
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classical molecular dynamics code developed at Daresbury Laboratory since 1992 | ||||||

Tags: molecular-dynamics mpi
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## eT |
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electronic structure program with coupled cluster, multiscale and multilevel methods | ||||||

Tags: electronic-structure coupled-cluster
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## fds |
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Large-eddy simulation code for low-speed flows, with an emphasis on smoke and heat transport from fires. | ||||||

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## flexi |
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Open Source High-Order Unstructured Discontinuous Galerkin Fluid Dynamics Solver | ||||||

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## fluidity |
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Computational fluid dynamics code with adaptive unstructured mesh capabilities | ||||||

Tags: cfd computational-fluid-dynamics unstructured
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## FMS |
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Flexible Modeling System | ||||||

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

Tags: finite volume turbulent turbulence
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## Futility |
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Fortran utilities including unit test harness, arbitrary length strings, parameter list objects, timers, geometry definitions, file wrappers, linear algebra tools, and parallel computing support | ||||||

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## Gemini3D |
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3D ionospheric model covering local (> 10 gyroradii) to global scales. | ||||||

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## HANDE |
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Open source stochastic quantum chemistry | ||||||

Tags: qmc electronic-structure
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## ICAR |
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The Intermediate Complexity Atmospheric Research model | ||||||

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## LATTE |
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Open source density functional tight binding molecular dynamics | ||||||

Tags: tight-binding molecular-dynamics
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## lesgo |
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## libmbd |
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Many-body dispersion library | ||||||

Tags: dispersion-correction
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## LSDalton |
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Linear scaling molecular electronic structure program | ||||||

Tags: electronic-structure relativistic
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## MESA |
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Modules for Experiments in Stellar Astrophysics | ||||||

Tags: stellar astrophysics
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## MITgcm |
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M.I.T General Circulation Model master code and documentation repository | ||||||

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## MOM6 |
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Modular Ocean Model | ||||||

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## 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 | ||||||

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## NASTRAN 93 |
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NASTRAN is the NASA Structural Analysis System, a finite element analysis program (FEA) | ||||||

Tags: finite element structural
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## 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
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## 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
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## 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
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## Octopus |
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Real-space Time-Dependent Density Functional Theory code | ||||||

Tags: electronic-structure
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## OFF |
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Finite volume fluid dynamics | ||||||

Tags: godunov riemann euler runge kutta structured
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## OpenMolcas |
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Quantum chemistry software package for multiconfigurational approaches to the electronic structure | ||||||

Tags: electronic-structure casscf caspt2
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## OpenSWPC |
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A Seismic Wave Propagation Code by Parallel Finite Difference Method | ||||||

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## qcxms |
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Quantum mechanic mass spectrometry calculation program | ||||||

Tags: computational-chemistry molecular-dynamics mass-spectrometry
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## 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
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## 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
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## 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
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## siesta |
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A first-principles materials simulation code using DFT | ||||||

Tags: electronic-structure density-functional-theory molecular-dynamics mpi
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## 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
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## SNAP |
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proxy application to model the performance of a modern discrete ordinates neutral particle transport application | ||||||

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## 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) | ||||||

Tags:
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## tinker |
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Software Tools for Molecular Design | ||||||

Tags: molecular-modeling
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## Tracmass |
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Lagrangian particle tracking code | ||||||

Tags:
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## Truchas |
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3D Multiphysics Simulation of Metal Casting and Processing | ||||||

Tags: fluid-dynamics metal-casting multiphysics hpc
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## Wannier90 |
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The Maximally-Localised Generalised Wannier Functions Code | ||||||

Tags: electronic-structure
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## WHIZARD |
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Particle Physics Monte Carlo Event Generator | ||||||

Tags: particle physics parallel mpi monte carlo optimization sampling integration
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## WRF |
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Weather Research and Forecasting model | ||||||

Tags:
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## xtb |
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Semiempirical Extended Tight-Binding Program Package | ||||||

Tags: quantum-chemistry computational-chemistry atomistic-simulations
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