HPC-Dwarfs / MD-BenchLinks
A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
☆17Updated 2 weeks ago
Alternatives and similar repositories for MD-Bench
Users that are interested in MD-Bench are comparing it to the libraries listed below
Sorting:
- Molecular dynamics proxy application based on Cabana☆21Updated 10 months ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆43Updated last week
- ☆12Updated 4 months ago
- MultiResolution Computation Program Package☆12Updated 3 weeks ago
- Argonne Leadership Computing Facility OpenCL tutorial☆10Updated 4 months ago
- A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)☆38Updated 4 months ago
- PyGBe: Python, GPUs and Boundary elements for electrostatics☆67Updated 2 years ago
- Library for Green’s function based electronic structure theory calculations☆28Updated last month
- Library for steering campaigns of simulations on supercomputers☆59Updated 7 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆27Updated 3 months ago
- Developer repository for the LATTE code☆46Updated 3 months ago
- Plane Wave Density Functional Theory Code for the GPU☆12Updated 10 years ago
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Updated last year
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆18Updated 3 years ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated last week
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆65Updated 5 years ago
- ALCF Computational Performance Workshop☆38Updated 3 years ago
- Python 3 version of FabSim☆27Updated 3 months ago
- Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support☆54Updated 5 months ago
- Contains build scripts and instructions for software on a variety of UK HPC resources☆88Updated 3 months ago
- A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications☆20Updated last year
- Molecular dynamics proxy application based on Kokkos☆33Updated last year
- An inversion-of-control framework for developing modular scientific software.☆13Updated 2 weeks ago
- MiniMD Molecular Dynamics Mini-App☆52Updated 9 months ago
- Finite Element Solvers for Atomic Structure Calculations☆12Updated 2 months ago
- Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.☆32Updated 10 months ago
- Collection of small examples for running on ALCF resources☆20Updated 5 months ago
- A generic implementation of tensor einsum in Fortran.☆30Updated 4 years ago
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆83Updated last year
- Neural functional theory for inhomogeneous fluids - Tutorial☆13Updated 7 months ago