RRZE-HPC / MD-Bench
A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
☆12Updated this week
Related projects ⓘ
Alternatives and complementary repositories for MD-Bench
- A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)☆28Updated 2 months ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆18Updated 2 years ago
- Molecular dynamics proxy application based on Cabana☆20Updated last month
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Updated 3 months ago
- ☆13Updated last year
- A generic implementation of tensor einsum in Fortran.☆25Updated 3 years ago
- Molecular dynamics proxy application based on Kokkos☆31Updated 4 months ago
- A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications☆17Updated 7 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆27Updated 2 months ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆44Updated this week
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- H2Opus: a performance-oriented library for hierarchical matrices☆11Updated 2 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆18Updated 3 months ago
- This repository mirrors the principal Gitlab repository of the Chebyshev Accelerated Subspace iteration Eigensolver. If you want to contr…☆15Updated last month
- MultiResolution Computation Program Package☆12Updated last month
- Performance-portable C++ code for simulating elastic shear waves in an axisymmetric domain.☆13Updated 2 years ago
- H2 Matrix Package☆24Updated last year
- Tensor Algebra for many-body methods☆14Updated this week
- Autopas is a node-level auto-tuned particle simulation library developed in the context of the TaLPas project.☆35Updated this week
- Library for Green’s function based electronic structure theory calculations☆21Updated last week
- IPPL is a C++ library to develop performance portable code for fully Eulerian, Lagrangian or hybrid Eulerian-Lagrangian methods.☆21Updated last week
- Advanced MPI and parallel I/O☆13Updated 3 years ago
- MultiResolution Chemistry☆30Updated 2 weeks ago
- ALCF Computational Performance Workshop☆34Updated 2 years ago
- Code generator for simint vectorized integrals☆28Updated last year
- Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.☆29Updated 6 months ago
- A short introduction to modern Fortran☆13Updated 8 months ago
- Application examples for the ADIOS2 I/O library https://github.com/ornladios/ADIOS2. This is Work in Progress.