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<div class="section" id="embarrassing-parallelism">
<span id="sec-sowreap"></span><h1>Embarrassing Parallelism<a class="headerlink" href="#embarrassing-parallelism" title="Permalink to this headline">ΒΆ</a></h1>
<p>Many of the tasks automated by Python wrappers consist of a number of
independent <span class="sc">Psi4</span> calculations and are thus suited to an embarrassingly
parallel mode of operation. In Psithon, these have been dubbed sow/reap
procedures and have the following general structure.</p>
<blockquote>
<div><ul class="simple">
<li>Prepare an input file, simply adding <code class="docutils literal"><span class="pre">mode='sow'</span></code> to the
argument list of an available Python function. Run this quick job to
produce input files for lengthier calculations.</li>
<li>According to the instructions in the output file of the above step,
run the generated input files in any order on any variety of computers
and architectures. This is the time-intensive portion of the
calculation.</li>
<li>The ‘sow’ stage also produces a <em>master</em> input file (with a
<code class="docutils literal"><span class="pre">mode='reap'</span></code> directive). When all the jobs in the above step are
completed, place their output files in the same location as the
<em>master</em> input, and run this last, quick job to collect the results.</li>
</ul>
</div></blockquote>
<ul class="simple">
<li>Sow/reap procedures are governed by the <strong>mode</strong> keyword, choices being
<code class="docutils literal"><span class="pre">'continuous'</span></code>, <code class="docutils literal"><span class="pre">'sow'</span></code>, and <code class="docutils literal"><span class="pre">'reap'</span></code>. Only <code class="docutils literal"><span class="pre">'sow'</span></code> is likely to
be used by the user, as <code class="docutils literal"><span class="pre">'continuous'</span></code> is always the default, and
input files with <code class="docutils literal"><span class="pre">'reap'</span></code> are autogenerated.</li>
<li>Available at present for <a class="reference internal" href="db.html#sec-db"><span>Database</span></a>, finite difference operation
of <a class="reference internal" href="opt.html#sec-opt"><span>Optimize</span></a>, and finite difference of energies of <a class="reference internal" href="freq.html#sec-freq"><span>Frequency</span></a>.</li>
</ul>
<div class="admonition caution">
<p class="first admonition-title">Caution</p>
<p>Some features are not yet implemented. Buy a developer a coffee.</p>
<ul class="last simple">
<li>Local options (e.g., <code class="docutils literal"><span class="pre">set</span> <span class="pre">scf</span> <span class="pre">e_convergence</span> <span class="pre">9</span></code>) will not get transmitted to the child jobs.</li>
<li>Array options (e.g., <code class="docutils literal"><span class="pre">set</span> <span class="pre">states_per_irrep</span> <span class="pre">[2,</span> <span class="pre">1]</span></code>) will not get transmitted to the child jobs.</li>
<li>Function intercalls (e.g., db(opt())) are not tested with sow/reap procedures.</li>
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