# pynamd

**Repository Path**: yhli/pynamd

## Basic Information

- **Project Name**: pynamd
- **Description**: A python library for the simulation of non-adiabatic molecular dynamics.
- **Primary Language**: Python
- **License**: GPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 1
- **Forks**: 0
- **Created**: 2018-07-24
- **Last Updated**: 2025-02-28

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

Introduction
============

Pynamd is a software package for non-adiabatic molecular dynamics based on fewest
switches surface hopping (FSSH) method. It provides an intuitive object-oriented user
interface in Python, while the performance critical parts are written in Cython. Hybrid
MPI+OpenMP parallelization has been implemented for making use of modern hardware of
high performance computers. For now, only the interface to wavefunctions generated by
Quantum ESPRESSO has been implemented. Future development involve the interface to more
DFT programs, especailly those use numertical atomic orbitals (NAO).