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 calculations 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 | ||||||
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 | ||||||
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 | ||||||
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 calculations atomic | ||||||
DFTB+ |
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| DFTB+ general package for performing fast atomistic simulations | ||||||
| Tags: tight-binding quantum-mechanics density-functional-theory | ||||||
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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fluidity |
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| Computational fluid dynamics code with adaptive unstructured mesh capabilities | ||||||
| Tags: cfd computational fluid dynamics unstructured | ||||||
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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HANDE |
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| Open source stochastic quantum chemistry | ||||||
| Tags: qmc electronic-structure | ||||||
libmbd |
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| Many-body dispersion library | ||||||
| Tags: dispersion-correction | ||||||
MESA |
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| Modules for Experiments in Stellar Astrophysics | ||||||
| Tags: stellar astrophysics | ||||||
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-calculations molecular-simulations density-functional-theory hartree-fock quantum-chemistry | ||||||
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 | ||||||
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 calculations quantum chemistry physics molecular dynamics mpi | ||||||
QUIP |
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| The QUIP package is a collection of software tools to carry out molecular dynamics simulations. | ||||||
| Tags: electronic structure calculations quantum chemistry physics molecular dynamics mpi qm-mm | ||||||
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 | ||||||