Mantevo / miniMD
MiniMD Molecular Dynamics Mini-App
☆49Updated 5 months ago
Alternatives and similar repositories for miniMD:
Users that are interested in miniMD are comparing it to the libraries listed below
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Updated 5 months ago
- Molecular dynamics proxy application based on Kokkos☆31Updated 6 months ago
- Molecular dynamics proxy application based on Cabana☆20Updated 3 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆29Updated 3 months ago
- This aims to be an wrapper to C-MPI3 for C++, using the principles of simplicity, STL, RAII and Boost and enforcing type-safety. This i…☆22Updated 3 months ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆59Updated 4 years ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆43Updated this week
- Training examples for SYCL☆39Updated this week
- Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support☆48Updated last week
- Tensor Algebra Library Routines for Shared Memory Systems☆38Updated last year
- DBCSR: Distributed Block Compressed Sparse Row matrix library☆138Updated this week
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆27Updated this week
- A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)☆29Updated last month
- Classical molecular dynamics proxy application.☆31Updated 4 years ago
- Implementation of MPI that supports large counts☆46Updated last month
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆18Updated last week
- The Basic Matrix Library (bml)☆40Updated this week
- MultiResolution Chemistry☆30Updated last month
- Code generator for simint vectorized integrals☆28Updated last year
- MultiResolution Computation Program Package☆12Updated 2 months ago
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- SLATE is a distributed, GPU-accelerated, dense linear algebra library targetting current and upcoming high-performance computing (HPC) sy…☆103Updated last week
- A flexible, templated GPU library of neighbor search algorithms.☆11Updated 3 years ago
- A massively parallel library for computing the functions of sparse matrices.☆21Updated last month
- ScaFaCoS library for Fast Coulomb Solvers☆28Updated 2 years ago
- Tensor Contraction Code Generator☆36Updated 7 years ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆52Updated 2 months ago
- Library for Green’s function based electronic structure theory calculations☆22Updated last month
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Updated 10 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago