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‎_sources/example_workflows/quantum_espresso/aiida.ipynb‎

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‎_sources/example_workflows/quantum_espresso/jobflow.ipynb‎

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‎_sources/example_workflows/quantum_espresso/pyiron_base.ipynb‎

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‎_sources/example_workflows/quantum_espresso/pyiron_workflow.ipynb‎

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‎example_workflows/quantum_espresso/aiida.html‎

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@@ -547,8 +547,8 @@ <h3>Actual tasks to construct the EOS workflow<a class="headerlink" href="#actua
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<span class="c1"># collect energy and volume</span>
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<span class="n">get_energies_task</span><span class="o">.</span><span class="n">set</span><span class="p">({</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">:</span> <span class="n">scf_qe_task</span><span class="o">.</span><span class="n">outputs</span><span class="o">.</span><span class="n">energy</span><span class="p">})</span>
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<span class="n">get_volumes_task</span><span class="o">.</span><span class="n">set</span><span class="p">({</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">:</span> <span class="n">scf_qe_task</span><span class="o">.</span><span class="n">outputs</span><span class="o">.</span><span class="n">volume</span><span class="p">})</span>
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<span class="n">get_energies_task</span><span class="o">.</span><span class="n">set_inputs</span><span class="p">({</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">:</span> <span class="n">scf_qe_task</span><span class="o">.</span><span class="n">outputs</span><span class="o">.</span><span class="n">energy</span><span class="p">})</span>
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<span class="n">get_volumes_task</span><span class="o">.</span><span class="n">set_inputs</span><span class="p">({</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">:</span> <span class="n">scf_qe_task</span><span class="o">.</span><span class="n">outputs</span><span class="o">.</span><span class="n">volume</span><span class="p">})</span>
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<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 1, "model_id": "8cde6dcdf8224a4a9c002550a0165c73"}</script></div>
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<script type="application/vnd.jupyter.widget-view+json">{"model_id": "8cde6dcdf8224a4a9c002550a0165c73", "version_major": 2, "version_minor": 1}</script></div>
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‎example_workflows/quantum_espresso/jobflow.html‎

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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure1</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 1, "model_id": "e9bb01de73ff4284a7578d7064ae369f"}</script></div>
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<script type="application/vnd.jupyter.widget-view+json">{"model_id": "e9bb01de73ff4284a7578d7064ae369f", "version_major": 2, "version_minor": 1}</script></div>
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‎example_workflows/quantum_espresso/pyiron_base.html‎

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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure8</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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‎example_workflows/quantum_espresso/pyiron_workflow.html‎

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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure1</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">wg</span><span class="o">.</span><span class="n">nodes</span><span class="o">.</span><span class="n">get_bulk_structure</span><span class="o">.</span><span class="n">inputs</span><span class="o">.</span><span class="n">a</span><span class="o">.</span><span class="n">value</span> <span class="o">=</span> <span class="n">orm</span><span class="o">.</span><span class="n">Float</span><span class="p">(</span><span class="mf">4.05</span><span class="p">)</span>
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‎searchindex.js‎

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