Packages / Scientific Codes
Applications and libraries for applied mathematical and scientific problems
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 | ||||||
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 | ||||||
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 | ||||||
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 | ||||||
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 | ||||||
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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 | ||||||
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 | ||||||
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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 | ||||||
eT |
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| electronic structure program with coupled cluster, multiscale and multilevel methods | ||||||
| Tags: electronic-structure coupled-cluster | ||||||
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 | ||||||
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 | ||||||
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 | ||||||
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 | ||||||
lesgo |
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libmbd |
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| Many-body dispersion library | ||||||
| Tags: dispersion-correction | ||||||
LSDalton |
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| Linear scaling molecular electronic structure program | ||||||
| Tags: electronic-structure relativistic | ||||||
MESA |
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| 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 | ||||||
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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 | ||||||
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 | ||||||
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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 | ||||||
siesta |
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| A first-principles materials simulation code using DFT | ||||||
| Tags: electronic-structure density-functional-theory molecular-dynamics mpi | ||||||
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 | ||||||
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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) | ||||||
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tinker |
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| Software Tools for Molecular Design | ||||||
| Tags: molecular-modeling | ||||||
Tracmass |
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| Lagrangian particle tracking code | ||||||
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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 |
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| 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 | ||||||
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xtb |
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| Semiempirical Extended Tight-Binding Program Package | ||||||
| Tags: quantum-chemistry computational-chemistry atomistic-simulations | ||||||