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<section id="creating-or-deleting-a-lammps-object">
<span id="python-create-lammps"></span><h1><span class="section-number">2.3.4. </span>Creating or deleting a LAMMPS object<a class="headerlink" href="#creating-or-deleting-a-lammps-object" title="Link to this heading"></a></h1>
<p>With the Python interface the creation of a <a class="reference internal" href="Classes_lammps.html#_CPPv4N9LAMMPS_NS6LAMMPSE" title="LAMMPS_NS::LAMMPS"><code class="xref cpp cpp-class docutils literal notranslate"><span class="pre">LAMMPS</span></code></a> instance is included in the constructors for the
<a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a>, <a class="reference internal" href="Python_module.html#lammps.PyLammps" title="lammps.PyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code></a>,
and <a class="reference internal" href="Python_module.html#lammps.IPyLammps" title="lammps.IPyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">IPyLammps</span></code></a> classes.
Internally it will call either <a class="reference internal" href="Library_create.html#_CPPv411lammps_openiPPc8MPI_CommPPv" title="lammps_open"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_open()</span></code></a> or <a class="reference internal" href="Library_create.html#_CPPv418lammps_open_no_mpiiPPcPPv" title="lammps_open_no_mpi"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_open_no_mpi()</span></code></a> from the C
library API to create the class instance.</p>
<p>All arguments are optional. The <em>name</em> argument allows loading a
LAMMPS shared library that is named <code class="docutils literal notranslate"><span class="pre">liblammps_machine.so</span></code> instead of
the default name of <code class="docutils literal notranslate"><span class="pre">liblammps.so</span></code>. In most cases the latter will be
installed or used. The <em>ptr</em> argument is for use of the
<a class="reference internal" href="Python_module.html#module-lammps" title="lammps"><code class="xref py py-mod docutils literal notranslate"><span class="pre">lammps</span></code></a> module from inside a LAMMPS instance, e.g. with the
<a class="reference internal" href="python.html"><span class="doc">python</span></a> command, where a pointer to the already existing
<a class="reference internal" href="Classes_lammps.html#_CPPv4N9LAMMPS_NS6LAMMPSE" title="LAMMPS_NS::LAMMPS"><code class="xref cpp cpp-class docutils literal notranslate"><span class="pre">LAMMPS</span></code></a> class instance can be passed
to the Python class and used instead of creating a new instance. The
<em>comm</em> argument may be used in combination with the <a class="reference external" href="https://mpi4py.readthedocs.io/">mpi4py</a>
module to pass an MPI communicator to LAMMPS and thus it is possible
to run the Python module like the library interface on a subset of the
MPI ranks after splitting the communicator.</p>
<p>Here are simple examples using all three Python interfaces:</p>
<div class="sphinx-tabs docutils container">
<div aria-label="Tabbed content" class="closeable" role="tablist"><button aria-controls="panel-0-0-0" aria-selected="true" class="sphinx-tabs-tab" id="tab-0-0-0" name="0-0" role="tab" tabindex="0">lammps API</button><button aria-controls="panel-0-0-1" aria-selected="false" class="sphinx-tabs-tab" id="tab-0-0-1" name="0-1" role="tab" tabindex="-1">PyLammps API</button><button aria-controls="panel-0-0-2" aria-selected="false" class="sphinx-tabs-tab" id="tab-0-0-2" name="0-2" role="tab" tabindex="-1">IPyLammps API</button></div><div aria-labelledby="tab-0-0-0" class="sphinx-tabs-panel" id="panel-0-0-0" name="0-0" role="tabpanel" tabindex="0"><div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span>
<span class="c1"># NOTE: argv[0] is set by the lammps class constructor</span>
<span class="n">args</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;-log&quot;</span><span class="p">,</span> <span class="s2">&quot;none&quot;</span><span class="p">]</span>
<span class="c1"># create LAMMPS instance</span>
<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">cmdargs</span><span class="o">=</span><span class="n">args</span><span class="p">)</span>
<span class="c1"># get and print numerical version code</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">&quot;LAMMPS Version: &quot;</span><span class="p">,</span> <span class="n">lmp</span><span class="o">.</span><span class="n">version</span><span class="p">())</span>
<span class="c1"># explicitly close and delete LAMMPS instance (optional)</span>
<span class="n">lmp</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>
</pre></div>
</div>
</div><div aria-labelledby="tab-0-0-1" class="sphinx-tabs-panel" hidden="true" id="panel-0-0-1" name="0-1" role="tabpanel" tabindex="0"><p>The <a class="reference internal" href="Python_module.html#lammps.PyLammps" title="lammps.PyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code></a> class is a wrapper around the
<a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> class and all of its lower level functions.
By default, it will create a new instance of <a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> passing
along all arguments to the constructor of <a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a>.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">PyLammps</span>
<span class="c1"># NOTE: argv[0] is set by the lammps class constructor</span>
<span class="n">args</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;-log&quot;</span><span class="p">,</span> <span class="s2">&quot;none&quot;</span><span class="p">]</span>
<span class="c1"># create LAMMPS instance</span>
<span class="n">L</span> <span class="o">=</span> <span class="n">PyLammps</span><span class="p">(</span><span class="n">cmdargs</span><span class="o">=</span><span class="n">args</span><span class="p">)</span>
<span class="c1"># get and print numerical version code</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">&quot;LAMMPS Version: &quot;</span><span class="p">,</span> <span class="n">L</span><span class="o">.</span><span class="n">version</span><span class="p">())</span>
<span class="c1"># explicitly close and delete LAMMPS instance (optional)</span>
<span class="n">L</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>
</pre></div>
</div>
<p><a class="reference internal" href="Python_module.html#lammps.PyLammps" title="lammps.PyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code></a> objects can also be created on top of an existing
<a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> object:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span><span class="p">,</span> <span class="n">PyLammps</span>
<span class="o">...</span>
<span class="c1"># create LAMMPS instance</span>
<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">cmdargs</span><span class="o">=</span><span class="n">args</span><span class="p">)</span>
<span class="c1"># create PyLammps instance using previously created LAMMPS instance</span>
<span class="n">L</span> <span class="o">=</span> <span class="n">PyLammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmp</span><span class="p">)</span>
</pre></div>
</div>
<p>This is useful if you have to create the <a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a>
instance is a specific way, but want to take advantage of the
<a class="reference internal" href="Python_module.html#lammps.PyLammps" title="lammps.PyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code></a> interface.</p>
</div><div aria-labelledby="tab-0-0-2" class="sphinx-tabs-panel" hidden="true" id="panel-0-0-2" name="0-2" role="tabpanel" tabindex="0"><p>The <a class="reference internal" href="Python_module.html#lammps.IPyLammps" title="lammps.IPyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">IPyLammps</span></code></a> class is an extension of the
<a class="reference internal" href="Python_module.html#lammps.PyLammps" title="lammps.PyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code></a> class. It has the same construction behavior. By
default, it will create a new instance of <a class="reference internal" href="Python_module.html#module-lammps" title="lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> passing
along all arguments to the constructor of <a class="reference internal" href="Python_module.html#module-lammps" title="lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a>.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">IPyLammps</span>
<span class="c1"># NOTE: argv[0] is set by the lammps class constructor</span>
<span class="n">args</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;-log&quot;</span><span class="p">,</span> <span class="s2">&quot;none&quot;</span><span class="p">]</span>
<span class="c1"># create LAMMPS instance</span>
<span class="n">L</span> <span class="o">=</span> <span class="n">IPyLammps</span><span class="p">(</span><span class="n">cmdargs</span><span class="o">=</span><span class="n">args</span><span class="p">)</span>
<span class="c1"># get and print numerical version code</span>
<span class="nb">print</span><span class="p">(</span><span class="s2">&quot;LAMMPS Version: &quot;</span><span class="p">,</span> <span class="n">L</span><span class="o">.</span><span class="n">version</span><span class="p">())</span>
<span class="c1"># explicitly close and delete LAMMPS instance (optional)</span>
<span class="n">L</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>
</pre></div>
</div>
<p>You can also initialize IPyLammps on top of an existing <a class="reference internal" href="Python_module.html#module-lammps" title="lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> or <code class="xref py py-class docutils literal notranslate"><span class="pre">PyLammps</span></code> object:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span><span class="p">,</span> <span class="n">IPyLammps</span>
<span class="o">...</span>
<span class="c1"># create LAMMPS instance</span>
<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">cmdargs</span><span class="o">=</span><span class="n">args</span><span class="p">)</span>
<span class="c1"># create PyLammps instance using previously created LAMMPS instance</span>
<span class="n">L</span> <span class="o">=</span> <span class="n">PyLammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmp</span><span class="p">)</span>
</pre></div>
</div>
<p>This is useful if you have to create the <a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a>
instance is a specific way, but want to take advantage of the
<a class="reference internal" href="Python_module.html#lammps.IPyLammps" title="lammps.IPyLammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">IPyLammps</span></code></a> interface.</p>
</div></div>
<p>In all of the above cases, same as with the <a class="reference internal" href="Library.html#lammps-c-api"><span class="std std-ref">C library API</span></a>, this will use the
<code class="docutils literal notranslate"><span class="pre">MPI_COMM_WORLD</span></code> communicator for the MPI library that LAMMPS was
compiled with.</p>
<p>The <a class="reference internal" href="Python_module.html#lammps.lammps.close" title="lammps.lammps.close"><code class="xref py py-func docutils literal notranslate"><span class="pre">lmp.close()</span></code></a> call is
optional since the LAMMPS class instance will also be deleted
automatically during the <a class="reference internal" href="Python_module.html#lammps.lammps" title="lammps.lammps"><code class="xref py py-class docutils literal notranslate"><span class="pre">lammps</span></code></a> class
destructor. Instead of <a class="reference internal" href="Python_module.html#lammps.lammps.close" title="lammps.lammps.close"><code class="xref py py-func docutils literal notranslate"><span class="pre">lmp.close()</span></code></a>
it is also possible to call <a class="reference internal" href="Python_module.html#lammps.lammps.finalize" title="lammps.lammps.finalize"><code class="xref py py-func docutils literal notranslate"><span class="pre">lmp.finalize()</span></code></a>;
this will destruct the LAMMPS instance, but also finalized and release
the MPI and/or Kokkos environment if enabled and active.</p>
<p>Note that you can create multiple LAMMPS objects in your Python
script, and coordinate and run multiple simulations, e.g.</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span>
<span class="n">lmp1</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
<span class="n">lmp2</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
<span class="n">lmp1</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s2">&quot;in.file1&quot;</span><span class="p">)</span>
<span class="n">lmp2</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s2">&quot;in.file2&quot;</span><span class="p">)</span>
</pre></div>
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