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openhackathons-org / gpubootcamp

This repository consists for gpu bootcamp material for HPC and AI

Jupyter Notebook 524 254 Updated Nov 2, 2023

compas / grasp

General Relativistic Atomic Structure Package

Fortran 56 26 Updated Nov 4, 2024

m3g / packmol

Packmol - Initial configurations for molecular dynamics simulations

Fortran 227 51 Updated Oct 25, 2024

openmm / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

C++ 1,502 525 Updated Nov 11, 2024

lammps / lammps

Public development project of the LAMMPS MD software package

C++ 2,237 1,716 Updated Nov 12, 2024

dftbplus / dftbplus

DFTB+ general package for performing fast atomistic simulations

Fortran 332 164 Updated Nov 10, 2024