pan class="o">=</span> <span class="s1">&#39;run0.in&#39;</span>
        <span class="n">template</span> <span class="o">=</span> <span class="n">read_calc_file</span><span class="p">(</span><span class="s1">&#39;iprPy.calculation.diatom_scan&#39;</span><span class="p">,</span> <span class="s1">&#39;run0.template&#39;</span><span class="p">)</span>
        <span class="k">with</span> <span class="nb">open</span><span class="p">(</span><span class="n">lammps_script</span><span class="p">,</span> <span class=