https://github.com/arm61/pylj

Teaching Utility for Classical Atomistic Simulation.
https://github.com/arm61/pylj

chemistry computational-chemistry computational-physics education jupyter-notebook molecular-dynamics monte-carlo physics

Last synced: about 1 month ago
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Teaching Utility for Classical Atomistic Simulation.

• Host: GitHub
• URL: https://github.com/arm61/pylj
• Owner: arm61
• License: mit
• Created: 2018-02-01T16:38:56.000Z (almost 7 years ago)
• Default Branch: master
• Last Pushed: 2024-08-08T12:21:28.000Z (3 months ago)
• Last Synced: 2024-09-28T23:43:36.269Z (about 2 months ago)
• Topics: chemistry, computational-chemistry, computational-physics, education, jupyter-notebook, molecular-dynamics, monte-carlo, physics
• Language: Python
• Homepage: https://pythoninchemistry.org/pylj
• Size: 17.7 MB
• Stars: 29
• Watchers: 5
• Forks: 21
• Open Issues: 10
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md
  • Citation: CITATION.cff

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README

        


## Visit the [pylj](http://pythoninchemistry.org/pylj) webpage for more information about pylj.

To build from source:

```python

pip install -r requirements.txt

python setup.py build

python setup.py install

python setup.py test

```

Check out our publication in the [Journal of Open Source Education](http://jose.theoj.org/papers/58daa1a1a564dc8e0f99ffcdae20eb1d) to find out more about pylj.

Be aware! pylj runs within a [Jupyter notebook](http://jupyter.org/), and therefore requires this to run. We advise installing [anaconda python](https://anaconda.org/) as this includes many required libraries as well as the Jupyter notebooks framework.

If you need any help using pylj contact arm61 in the [pylj/HELP gitter chatroom](https://gitter.im/pylj/HELP).

Check out some [examples](https://github.com/arm61/pylj/tree/master/examples) of how pylj can be used in undergraduate teaching exercises.

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