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 mpi
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 high-performance-computing mpi reynolds-averaged-navier-stokes finite-volume
A library for building, training and testing feed-forward neural networks.
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 computational-fluid-dynamics turbulence high-performance-computing
An adaptive mesh, astrophysical radiation hydrodynamics simulation code
Structured-grid, cell-centered, upwind-biased, Reynolds-averaged Navier-Stokes (RANS) code
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
A Generally Applicable Atomic-Charge Dependent London 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
Easy Neural Networks for Use in Fortran
Tags: machine-learning deep-learning high-performance-computing
Tools for calling Python scripts for Fortran/C models using the OASIS3-MCT coupler.
electronic structure program with coupled cluster, multiscale and multilevel methods
A Fortran library for the integration of ordinary differential equations with direct and adjoint sensitivity analysis capabilities
Large-eddy simulation code for low-speed flows, with an emphasis on smoke and heat transport from fires.
A deep learning library for use in high-performance computing applications in modern Fortran
Tags: machine-learning deep-learning high-performance-computing
Fortran Keras Bridge - A two-way deep learning bridge between Keras and Fortran
Tags: deep-learning data-science machine-learning neural-networks
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: computational-fluid-dynamics adaptive-mesh unstructured
A software package for training Behler-Parrinello neural networks
A three-dimensional unstructured finite volume code for fluid flow simulations.
Tags: finite-volume turbulence unstructured computational-fluid-dynamics
Allows users to interface into the PyTorch machine learning library
Tags: machine-learning deep-learning high-performance-computing
Fortran utilities including unit test harness, arbitrary length strings, parameter list objects, timers, geometry definitions, file wrappers, linear algebra tools, and parallel computing support
Open source density functional tight binding molecular dynamics
The Large-Eddy Simulation framework from the Turbulence Research Group at Johns Hopkins University
Science application code for the LFRic model, a next-generation weather and climate model developed by the UK Met Office
The core infrastructure of the LFRic model, a next-generation weather and climate model developed by the UK Met Office
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
Exascale multiphase compressible flow solver with GPU acceleration via OpenACC
Tags: computational-fluid-dynamics multiphase compressible gpu openacc high-performance-computing
M.I.T General Circulation Model master code and documentation repository
Tags: ocean-modelling geophysical-fluid-dynamics automatic-differentiation data-assimilation exoplanets weather-forecasting climate-modelling
Molecular orbital transfer utilities and automatic multi-reference calculations
collaborative project for developing atmosphere, ocean, and other earth-system simulation components for use in climate, regional climate, and weather studies
Tags: weather-forecasting climate-modelling ocean-modelling atmospheric-modelling geophysical-fluid-dynamics
NASTRAN is the NASA Structural Analysis System, a finite element analysis program (FEA)
NASA Structural Analysis System, a finite element analysis program (FEA) completed in the early 1970’s
MPI parallel higher-order spectral element CFD solver
Tags: computational-fluid-dynamics spectral high-order mpi parallel large-eddy-simulation reynolds-averaged-navier-stokes
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 Seismic Wave Propagation Code by Parallel Finite Difference Method
Tags: finite-difference parallel
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 smoothed-particle-hydrodynamics magnetohydrodynamics hydrodynamics
A coupling library for partitioned multi-physics simulations, including, but not restricted to fluid-structure interaction and conjugate heat transfer simulations.
Domain-specific compiler and code transformation system for Finite Difference/Volume/Element Earth-system models in Fortran
Tags: formatter compiler transformer finite-difference finite-volume finite-element
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 quantum-mechanics-molecular-mechanics
Package for predicting material interface structures
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: high-performance-computing earthquakes dynamic-rupture
A first-principles materials simulation code using DFT
Tags: electronic-structure density-functional-theory molecular-dynamics mpi
A workflow library that makes it easier to use common ML libraries in HPC simulations and applications.
Tags: machine-learning deep-learning high-performance-computing
A multi-block solver for massively parallel direct numerical simulations (DNS) of fluid flows
Tags: fluid-dynamics computational-fluid-dynamics turbulence high-performance-computing
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)
An Online Deep Learning Interface for HPC programs on NVIDIA GPUs
Tags: machine-learning deep-learning high-performance-computing
3D Multiphysics Simulation of Metal Casting and Processing
Tags: fluid-dynamics metal-casting multiphysics high-performance-computing
The United Kingdom Chemistry and Aerosols (UKCA) model
Tags: atmospheric-chemistry aerosols climate high-performance-computing
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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