2.9. Using LAMMPS in IPython notebooks and Jupyter — LAMMPS documentation

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# 2.9. Using LAMMPS in IPython notebooks and Jupyter

If the LAMMPS Python package is installed for the same Python interpreter as IPython, you can use LAMMPS directly inside of an IPython notebook inside of Jupyter. Jupyter is a powerful integrated development environment (IDE) for many dynamic languages like Python, Julia and others, which operates inside of any web browser. Besides auto-completion and syntax highlighting it allows you to create formatted documents using Markup, mathematical formulas, graphics and animations intermixed with executable Python code. It is a great format for tutorials and showcasing your latest research.

The easiest way to install it is via `pip`:

    pip install --user jupyter

To launch an instance of Jupyter simply run the following command inside your Python environment:

    jupyter notebook

## 2.9.1. Interactive Python Examples

Examples of IPython notebooks can be found in the `python/examples/ipython` subdirectory. They require LAMMPS to be compiled as shared library with PYTHON, PNG, JPEG and FFMPEG support.

To open these notebooks launch `jupyter notebook index.ipynb` inside this directory. The opened file provides an overview of the available examples.

- Example 1: Using LAMMPS with Python (`simple.ipynb`)

- Example 2: Analyzing LAMMPS thermodynamic data (`thermo.ipynb`)

- Example 3: Working with Per-Atom Data (`atoms.ipynb`)

- Example 4: Working with LAMMPS variables (`variables.ipynb`)

- Example 5: Validating a dihedral potential (`dihedrals/dihedral.ipynb`)

- Example 6: Running a Monte Carlo relaxation (`montecarlo/mc.ipynb`)

Note

Typically clicking a link in Jupyter will open a new tab, which might be blocked by your pop-up blocker.