3d</span><span class="p">()</span>
                    <span class="n">obmol</span><span class="o">.</span><span class="n">localopt</span><span class="p">()</span>
                    <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span> <span class="o">=</span> <span class="n">obmol</span><span class="o">.</span><span class="n">pymatgen_mol</span>
                <span class="k">else</span><span class="p">:</span>
                    <span class="bp">self</span><span class="o"