46 lines
1.8 KiB
ReStructuredText
46 lines
1.8 KiB
ReStructuredText
Using LAMMPS in IPython notebooks and Jupyter
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=============================================
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If the LAMMPS Python package is installed for the same Python interpreter as
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`IPython <ipython>`_, you can use LAMMPS directly inside of an IPython notebook inside of
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Jupyter. `Jupyter <juypter>`_ is a powerful integrated development environment (IDE) for
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many dynamic languages like Python, Julia and others, which operates inside of
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any web browser. Besides auto-completion and syntax highlighting it allows you
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to create formatted documents using Markup, mathematical formulas, graphics and
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animations intermixed with executable Python code. It is a great format for
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tutorials and showcasing your latest research.
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The easiest way to install it is via ``pip``:
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.. code-block:: bash
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pip install --user jupyter
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To launch an instance of Jupyter simply run the following command inside your
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Python environment:
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.. code-block:: bash
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jupyter notebook
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Interactive Python Examples
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---------------------------
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Examples of IPython notebooks can be found in the ``python/examples/ipython``
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subdirectory. They require LAMMPS to be compiled as shared library with PYTHON,
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PNG, JPEG and FFMPEG support.
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To open these notebooks launch ``jupyter notebook index.ipynb`` inside this
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directory. The opened file provides an overview of the available examples.
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- Example 1: Using LAMMPS with Python (``simple.ipynb``)
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- Example 2: Analyzing LAMMPS thermodynamic data (``thermo.ipynb``)
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- Example 3: Working with Per-Atom Data (``atoms.ipynb``)
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- Example 4: Working with LAMMPS variables (``variables.ipynb``)
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- Example 5: Validating a dihedral potential (``dihedrals/dihedral.ipynb``)
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- Example 6: Running a Monte Carlo relaxation (``montecarlo/mc.ipynb``)
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.. note::
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Typically clicking a link in Jupyter will open a new tab, which might be blocked by your pop-up blocker.
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