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207 lines
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">2. Use Python with LAMMPS</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="Python_overview.html">2.1. Overview</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_install.html">2.2. Installation</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_run.html">2.3. Run LAMMPS from Python</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_module.html">2.4. The <code class="docutils literal notranslate"><span class="pre">lammps</span></code> Python module</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_ext.html">2.5. Extending the Python interface</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_call.html">2.6. Calling Python from LAMMPS</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_formats.html">2.7. Output Readers</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_examples.html">2.8. Example Python scripts</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_error.html">2.9. Handling LAMMPS errors</a></li>
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<li class="toctree-l2"><a class="reference internal" href="Python_trouble.html">2.10. Troubleshooting</a></li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="use-python-with-lammps">
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<h1><span class="section-number">2. </span>Use Python with LAMMPS<a class="headerlink" href="#use-python-with-lammps" title="Link to this heading"></a></h1>
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<p>These pages describe various ways that LAMMPS and Python can be used
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together.</p>
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<div class="toctree-wrapper compound">
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Python_overview.html">2.1. Overview</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_install.html">2.2. Installation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_run.html">2.3. Run LAMMPS from Python</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_module.html">2.4. The <code class="docutils literal notranslate"><span class="pre">lammps</span></code> Python module</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_ext.html">2.5. Extending the Python interface</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_call.html">2.6. Calling Python from LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_formats.html">2.7. Output Readers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_examples.html">2.8. Example Python scripts</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_error.html">2.9. Handling LAMMPS errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_trouble.html">2.10. Troubleshooting</a></li>
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</ul>
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</div>
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<p>If you are not familiar with <a class="reference external" href="https://www.python.org">Python</a>, it is a
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powerful scripting and programming language which can do almost
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everything that compiled languages like C, C++, or Fortran can do in
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fewer lines of code. It also comes with a large collection of add-on
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modules for many purposes (either bundled or easily installed from
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Python code repositories). The major drawback is slower execution speed
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of the script code compared to compiled programming languages. But when
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the script code is interfaced to optimized compiled code, performance
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can be on par with a standalone executable, for as long as the scripting
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is restricted to high-level operations. Thus Python is also convenient
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to use as a “glue” language to “drive” a program through its library
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interface, or to hook multiple pieces of software together, such as a
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simulation code and a visualization tool, or to run a coupled
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multi-scale or multi-physics model.</p>
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<p>See the <a class="reference internal" href="Howto_couple.html"><span class="doc">Coupling LAMMPS to other codes</span></a> page for more ideas about coupling LAMMPS
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to other codes. See the <a class="reference internal" href="Library.html"><span class="doc">LAMMPS Library Interfaces</span></a> page for a description of the
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LAMMPS library interfaces. That interface is exposed to Python either
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when calling LAMMPS from Python or when calling Python from a LAMMPS
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input script and then calling back to LAMMPS from Python code. The
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C-library interface is designed to be easy to add functionality to,
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thus the Python interface to LAMMPS is easy to extend as well.</p>
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<p>If you create interesting Python scripts that run LAMMPS or
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interesting Python functions that can be called from a LAMMPS input
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script, that you think would be generally useful, please post them as
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a pull request to our <a class="reference external" href="https://github.com/lammps/lammps">GitHub site</a>,
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and they can be added to the LAMMPS distribution or web page.</p>
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