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https://github.com/NQCD/NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!
https://github.com/NQCD/NQCDynamics.jl

molecular-dynamics monte-carlo nonadiabatic physics-simulation quantum-classical semi-classical

Last synced: 27 days ago
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Fast and flexible nonadiabatic molecular dynamics in Julia!

Host: GitHub
URL: https://github.com/NQCD/NQCDynamics.jl
Owner: NQCD
License: mit
Created: 2020-11-25T14:14:18.000Z (over 3 years ago)
Default Branch: main
Last Pushed: 2024-04-14T00:25:09.000Z (2 months ago)
Last Synced: 2024-04-14T05:29:28.913Z (2 months ago)
Topics: molecular-dynamics, monte-carlo, nonadiabatic, physics-simulation, quantum-classical, semi-classical
Language: Julia
Homepage: https://nqcd.github.io/NQCDynamics.jl/stable
Size: 47 MB
Stars: 51
Watchers: 4
Forks: 4
Open Issues: 22
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- License: LICENSE

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awesome-stars - NQCD/NQCDynamics.jl - Fast and flexible nonadiabatic molecular dynamics in Julia! (Julia)

README

        



  

    

  



# NQCDynamics.jl

| **Documentation**                                     | **Build Status**                                |  **License**                     |

|:------------------------------------------------------|:----------------------------------------------- |:-------------------------------- |

| [![][docs-img]][docs-url] [![][ddocs-img]][ddocs-url] | [![][ci-img]][ci-url] [![][ccov-img]][ccov-url] | [![][license-img]][license-url]  |

[ddocs-img]: https://img.shields.io/badge/docs-dev-blue.svg

[ddocs-url]: https://nqcd.github.io/NQCDynamics.jl/dev/

[docs-img]: https://img.shields.io/badge/docs-stable-blue.svg

[docs-url]: https://nqcd.github.io/NQCDynamics.jl/stable/

[ci-img]: https://github.com/nqcd/NQCDynamics.jl/actions/workflows/CI.yml/badge.svg

[ci-url]: https://github.com/nqcd/NQCDynamics.jl/actions/workflows/CI.yml

[ccov-img]: https://codecov.io/gh/NQCD/NQCDynamics.jl/branch/main/graph/badge.svg

[ccov-url]: https://codecov.io/gh/NQCD/NQCDynamics.jl

[license-img]: https://img.shields.io/github/license/NQCD/NQCDynamics.jl

[license-url]: https://github.com/NQCD/NQCDynamics.jl/blob/main/LICENSE

**Fast and flexible nonadiabatic molecular dynamics in Julia!**

-  🚗 **Fast:** uses [DifferentialEquations.jl](https://diffeq.sciml.ai/stable/) for efficient dynamics.

-  🪚 **Extensible:** plenty of room for more methods.

- ⚛️ **Transferable:** handles both simple models and atomistic systems.

- 👩‍🏫 **Helpful:** extended documentation with plenty of examples.



Explore the NQCDynamics.jl docs 📚



---

With this package you can generate the initial conditions and perform the dynamics for your nonadiabatic dynamics simulations.

Tight integration with [DifferentialEquations.jl](https://diffeq.sciml.ai/stable/)

makes the implementation of new methods relatively simple since we

build upon an already successful package providing a vast array of features.

We hope that the package will be of use to new students and experienced researchers alike, acting as a tool for learning and for developing new methods.