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README.html

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</ul>
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<ul class="nav bd-sidenav">
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<li class="toctree-l1"><a class="reference internal" href="intro.html">Definition</a></li>
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<li class="toctree-l1 has-children"><a class="reference internal" href="simple.html">Simple Workflow</a><details><summary><span class="toctree-toggle" role="presentation"><i class="fa-solid fa-chevron-down"></i></span></summary><ul>
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<li class="toctree-l2"><a class="reference internal" href="aiida_simple.html">Aiida</a></li>
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<li class="toctree-l2"><a class="reference internal" href="jobflow_simple.html">jobflow</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pyiron_base_simple.html">pyiron</a></li>
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<li class="toctree-l1 has-children"><a class="reference internal" href="arithmetic.html">Arithmetic Workflow</a><details><summary><span class="toctree-toggle" role="presentation"><i class="fa-solid fa-chevron-down"></i></span></summary><ul>
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<li class="toctree-l2"><a class="reference internal" href="aiida_arithmetic.html">Aiida</a></li>
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<li class="toctree-l2"><a class="reference internal" href="jobflow_arithmetic.html">jobflow</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pyiron_base_arithmetic.html">pyiron</a></li>
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</ul>
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</details></li>
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<li class="toctree-l1 has-children"><a class="reference internal" href="evcurve.html">Energy Volume Curve</a><details><summary><span class="toctree-toggle" role="presentation"><i class="fa-solid fa-chevron-down"></i></span></summary><ul>
@@ -395,8 +395,8 @@ <h3>Simple Example<a class="headerlink" href="#simple-example" title="Link to th
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<span class="n">result</span> <span class="o">=</span> <span class="n">get_sum</span><span class="p">(</span><span class="n">x</span><span class="o">=</span><span class="n">tmp_dict</span><span class="p">[</span><span class="s2">&quot;prod&quot;</span><span class="p">],</span> <span class="n">y</span><span class="o">=</span><span class="n">tmp_dict</span><span class="p">[</span><span class="s2">&quot;div&quot;</span><span class="p">])</span>
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</pre></div>
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</div>
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<p>For the workflow representation of these Python functions the Python functions are stored in the <a class="reference download internal" download="" href="_downloads/2733b71b8b860a0550ebcfb326aabf3a/simple_workflow.py"><span class="xref download myst">simple_workflow.py</span></a>
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Python module. The connection of the Python functions are stored in the <a class="reference download internal" download="" href="_downloads/ccde96f4155d5d9b945f1f0b662ed925/workflow_simple.json"><span class="xref download myst">workflow_simple.json</span></a>
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<p>For the workflow representation of these Python functions the Python functions are stored in the <a class="reference download internal" download="" href="_downloads/5843f7f38c96c26d0ee6874fe6cf2f6b/arithmetic_workflow.py"><span class="xref download myst">arithmetic_workflow.py</span></a>
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Python module. The connection of the Python functions are stored in the <a class="reference download internal" download="" href="_downloads/7f177766dc5ef3c236c045eded07364a/workflow_arithmetic.json"><span class="xref download myst">workflow_arithmetic.json</span></a>
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JSON file:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="p">{</span>
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<span class="s2">&quot;nodes&quot;</span><span class="p">:</span> <span class="p">[</span>
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</tr>
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</thead>
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<tbody>
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<tr class="row-even"><td><p><a class="reference internal" href="aiida_simple.html"><span class="std std-doc">aiida_simple.ipynb</span></a></p></td>
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<tr class="row-even"><td><p><a class="reference internal" href="aiida_arithmetic.html"><span class="std std-doc">aiida_arithmetic.ipynb</span></a></p></td>
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<td><p>Define Workflow with aiida and execute it with jobflow and pyiron_base.</p></td>
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</tr>
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<tr class="row-odd"><td><p><a class="reference internal" href="jobflow_simple.html"><span class="std std-doc">jobflow_simple.ipynb</span></a></p></td>
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<tr class="row-odd"><td><p><a class="reference internal" href="jobflow_arithmetic.html"><span class="std std-doc">jobflow_arithmetic.ipynb</span></a></p></td>
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<td><p>Define Workflow with jobflow and execute it with aiida and pyiron_base.</p></td>
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</tr>
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<tr class="row-even"><td><p><a class="reference internal" href="pyiron_base_simple.html"><span class="std std-doc">pyiron_base_simple.ipynb</span></a></p></td>
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<tr class="row-even"><td><p><a class="reference internal" href="pyiron_base_arithmetic.html"><span class="std std-doc">pyiron_base_arithmetic.ipynb</span></a></p></td>
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<td><p>Define Workflow with pyiron_base and execute it with aiida and jobflow.</p></td>
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</tr>
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<tr class="row-odd"><td><p><a class="reference internal" href="universal_workflow_simple.html"><span class="std std-doc">universal_workflow_simple.ipynb</span></a></p></td>
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<tr class="row-odd"><td><p><a class="reference internal" href="universal_workflow_arithmetic.html"><span class="std std-doc">universal_workflow_arithmetic.ipynb</span></a></p></td>
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<td><p>Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python.</p></td>
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</tr>
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</tbody>

_downloads/ccde96f4155d5d9b945f1f0b662ed925/workflow_simple.json renamed to _downloads/7f177766dc5ef3c236c045eded07364a/workflow_arithmetic.json

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{
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"nodes": [
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{"id": 0, "function": "simple_workflow.get_prod_and_div"},
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{"id": 1, "function": "simple_workflow.get_sum"},
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{"id": 0, "function": "arithmetic_workflow.get_prod_and_div"},
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{"id": 1, "function": "arithmetic_workflow.get_sum"},
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{"id": 2, "value": 1},
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{"id": 3, "value": 2}
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],

_sources/README.md

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tmp_dict = get_prod_and_div(x=1, y=2)
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result = get_sum(x=tmp_dict["prod"], y=tmp_dict["div"])
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```
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For the workflow representation of these Python functions the Python functions are stored in the [simple_workflow.py](simple_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_simple.json](workflow_simple.json)
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For the workflow representation of these Python functions the Python functions are stored in the [arithmetic_workflow.py](arithmetic_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_arithmetic.json](workflow_arithmetic.json)
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JSON file:
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```
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{
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The corresponding Jupyter notebooks demonstrate this functionality:
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| Example | Explanation |
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|--------------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_simple.ipynb](aiida_simple.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_simple.ipynb](jobflow_simple.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_simple.ipynb](pyiron_base_simple.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_simple.ipynb](universal_workflow_simple.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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| Example | Explanation |
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|----------------------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_arithmetic.ipynb](aiida_arithmetic.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_arithmetic.ipynb](jobflow_arithmetic.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_arithmetic.ipynb](pyiron_base_arithmetic.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_arithmetic.ipynb](universal_workflow_arithmetic.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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### Quantum Espresso Workflow
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The second workflow example is the calculation of an energy volume curve with Quantum Espresso. In the first step the

_sources/aiida_simple.ipynb renamed to _sources/aiida_arithmetic.ipynb

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{
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"cell_type": "code",
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"source": [
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"from simple_workflow import (\n",
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"from arithmetic_workflow import (\n",
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" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"
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},
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{
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"cell_type": "code",
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"source": "wg = WorkGraph(\"wg-simple\")",
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"source": "wg = WorkGraph(\"arithmetic\")",
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"metadata": {
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"trusted": true
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},

_sources/simple.md renamed to _sources/arithmetic.md

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# Simple Workflow
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# Arithmetic Workflow
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As a first example we define two Python functions which add multiple inputs:
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```python
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def get_sum(x, y):
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tmp_dict = get_prod_and_div(x=1, y=2)
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result = get_sum(x=tmp_dict["prod"], y=tmp_dict["div"])
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```
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For the workflow representation of these Python functions the Python functions are stored in the [simple_workflow.py](simple_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_simple.json](workflow_simple.json)
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For the workflow representation of these Python functions the Python functions are stored in the [arithmetic_workflow.py](arithmetic_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_arithmetic.json](workflow_arithmetic.json)
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JSON file:
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```
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{
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"nodes": [
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{"id": 0, "function": "simple_workflow.get_prod_and_div"},
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{"id": 1, "function": "simple_workflow.get_sum"},
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{"id": 0, "function": "arithmetic_workflow.get_prod_and_div"},
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{"id": 1, "function": "arithmetic_workflow.get_sum"},
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{"id": 2, "value": 1},
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{"id": 3, "value": 2}
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],

_sources/book/simple.md renamed to _sources/book/arithmetic.md

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# Simple Workflow
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# Arithmetic Workflow
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As a first example we define two Python functions which add multiple inputs:
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```python
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def get_sum(x, y):
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tmp_dict = get_prod_and_div(x=1, y=2)
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result = get_sum(x=tmp_dict["prod"], y=tmp_dict["div"])
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```
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For the workflow representation of these Python functions the Python functions are stored in the [simple_workflow.py](simple_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_simple.json](workflow_simple.json)
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For the workflow representation of these Python functions the Python functions are stored in the [arithmetic_workflow.py](arithmetic_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_arithmetic.json](workflow_arithmetic.json)
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JSON file:
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```
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{
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"nodes": [
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{"id": 0, "function": "simple_workflow.get_prod_and_div"},
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{"id": 1, "function": "simple_workflow.get_sum"},
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{"id": 0, "function": "arithmetic_workflow.get_prod_and_div"},
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{"id": 1, "function": "arithmetic_workflow.get_sum"},
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{"id": 2, "value": 1},
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{"id": 3, "value": 2}
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],

_sources/jobflow_simple.ipynb renamed to _sources/jobflow_arithmetic.ipynb

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"id": "fb847d49-7bf9-4839-9b99-c116d1b0e9ee",
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"cell_type": "code",
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"source": [
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"from simple_workflow import (\n",
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"from arithmetic_workflow import (\n",
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" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"

_sources/pyiron_base_simple.ipynb renamed to _sources/pyiron_base_arithmetic.ipynb

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"id": "fb847d49-7bf9-4839-9b99-c116d1b0e9ee",
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"cell_type": "code",
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"source": [
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"from simple_workflow import (\n",
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"from arithmetic_workflow import (\n",
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" get_sum as _get_sum,\n",
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" get_prod_and_div as _get_prod_and_div,\n",
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")"
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{
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"id": "8f95244e",
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"cell_type": "code",
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"source": "workflow_json_filename = \"pyiron_base_simple.json\"",
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"source": "workflow_json_filename = \"pyiron_arithmetic.json\"",
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"metadata": {
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"trusted": true
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},

_sources/universal_workflow_simple.ipynb renamed to _sources/universal_workflow_arithmetic.ipynb

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},
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{
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"cell_type": "code",
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"source": "plot(file_name='workflow_simple.json')",
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"source": "plot(file_name='workflow_arithmetic.json')",
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"metadata": {
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{
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"source": "workgraph = load_workflow_json(file_name='workflow_simple.json')",
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"source": "workgraph = load_workflow_json(file_name='workflow_arithmetic.json')",
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"source": "with SingleNodeExecutor(max_workers=1) as exe:\n result = load_workflow_json(file_name=\"workflow_simple.json\", exe=exe).result()",
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"source": "with SingleNodeExecutor(max_workers=1) as exe:\n result = load_workflow_json(file_name=\"workflow_arithmetic.json\", exe=exe).result()",
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{
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"source": "flow = load_workflow_json(file_name=\"workflow_simple.json\")",
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"source": "flow = load_workflow_json(file_name=\"workflow_arithmetic.json\")",
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"metadata": {
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"trusted": true
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"cell_type": "code",
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"source": [
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"delayed_object_lst = load_workflow_json(file_name=\"workflow_simple.json\")\n",
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"delayed_object_lst = load_workflow_json(file_name=\"workflow_arithmetic.json\")\n",
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"delayed_object_lst[-1].draw()"
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],
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"metadata": {
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},
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{
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"cell_type": "code",
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"source": "load_workflow_json(file_name=\"workflow_simple.json\")",
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"source": "load_workflow_json(file_name=\"workflow_arithmetic.json\")",
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"metadata": {
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"trusted": true
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},

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