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<section id="module-pymatgen.command_line.vampire_caller">
<span id="pymatgen-command-line-vampire-caller-module"></span><h1>pymatgen.command_line.vampire_caller module<a class="headerlink" href="#module-pymatgen.command_line.vampire_caller" title="Permalink to this heading"></a></h1>
<p>This module implements an interface to the VAMPIRE code for atomistic
simulations of magnetic materials.</p>
<p>This module depends on a compiled vampire executable available in the path.
Please download at <a class="reference external" href="https://vampire.york.ac.uk/download/">https://vampire.york.ac.uk/download/</a> and
follow the instructions to compile the executable.</p>
<p>If you use this module, please cite the following:</p>
<p>“Atomistic spin model simulations of magnetic nanomaterials.”
R. F. L. Evans, W. J. Fan, P. Chureemart, T. A. Ostler, M. O. A. Ellis
and R. W. Chantrell. J. Phys.: Condens. Matter 26, 103202 (2014)</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_box_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equil_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_inputs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../command_line/vampire_caller.py#L38-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Run Vampire on a material with magnetic ordering and exchange parameter information to compute the critical
temperature with classical Monte Carlo.</p>
<p>user_input_settings is a dictionary that can contain:
* start_t (int): Start MC sim at this temp, defaults to 0 K.
* end_t (int): End MC sim at this temp, defaults to 1500 K.
* temp_increment (int): Temp step size, defaults to 25 K.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ordered_structures</strong> (<em>list</em>) – Structure objects with magmoms.</p></li>
<li><p><strong>energies</strong> (<em>list</em>) – Energies of each relaxed magnetic structure.</p></li>
<li><p><strong>mc_box_size</strong> (<em>float</em>) – x=y=z dimensions (nm) of MC simulation box</p></li>
<li><p><strong>equil_timesteps</strong> (<em>int</em>) – number of MC steps for equilibrating</p></li>
<li><p><strong>mc_timesteps</strong> (<em>int</em>) – number of MC steps for averaging</p></li>
<li><p><strong>save_inputs</strong> (<em>bool</em>) – if True, save scratch dir of vampire input files</p></li>
<li><p><strong>hm</strong> (<a class="reference internal" href="pymatgen.analysis.magnetism.heisenberg.html#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel"><em>HeisenbergModel</em></a>) – object already fit to low energy
magnetic orderings.</p></li>
<li><p><strong>avg</strong> (<em>bool</em>) – If True, simply use <J> exchange parameter estimate.
If False, attempt to use NN, NNN, etc. interactions.</p></li>
<li><p><strong>user_input_settings</strong> (<em>dict</em>) – optional commands for VAMPIRE Monte Carlo</p></li>
<li><p><strong>sgraph</strong> (<a class="reference internal" href="pymatgen.analysis.graphs.html#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><em>StructureGraph</em></a>) – Ground state graph.</p></li>
<li><p><strong>unique_site_ids</strong> (<em>dict</em>) – Maps each site to its unique identifier</p></li>
<li><p><strong>nn_interactions</strong> (<em>dict</em>) – {i: j} pairs of NN interactions
between unique sites.</p></li>
<li><p><strong>ex_params</strong> (<em>dict</em>) – Exchange parameter values (meV/atom)</p></li>
<li><p><strong>mft_t</strong> (<em>float</em>) – Mean field theory estimate of critical T</p></li>
<li><p><strong>mat_name</strong> (<em>str</em>) – Formula unit label for input files</p></li>
<li><p><strong>mat_id_dict</strong> (<em>dict</em>) – Maps sites to material id # for vampire
indexing.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_stdout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vamp_stdout</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../command_line/vampire_caller.py#L372-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout" title="Permalink to this definition"></a></dt>
<dd><p>Parse stdout from Vampire.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>vamp_stdout</strong> (<em>txt file</em>) – Vampire ‘output’ file.</p></li>
<li><p><strong>nmats</strong> (<em>int</em>) – Num of materials in Vampire sim.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MSONable vampire output.
critical_temp (float): Calculated critical temp.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>parsed_out (DataFrame)</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parsed_out</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">critical_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../command_line/vampire_caller.py#L398-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireOutput" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>This class processes results from a Vampire Monte Carlo simulation
and returns the critical temperature.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>parsed_out</strong> (<em>json</em>) – json rep of parsed stdout DataFrame.</p></li>
<li><p><strong>nmats</strong> (<em>int</em>) – Number of distinct materials (1 for each specie and up/down spin).</p></li>
<li><p><strong>critical_temp</strong> (<em>float</em>) – Monte Carlo Tc result.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
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