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‎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 [arithmetic_workflow.py](example_workflows/arithmetic/workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_arithmetic.json](example_workflows/arithmetic/workflow.json)
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For the workflow representation of these Python functions the Python functions are stored in the [example_workflows/arithmetic/workflow.py](example_workflows/arithmetic/workflow.py)
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Python module. The connection of the Python functions are stored in the [example_workflows/arithmetic/workflow.json](example_workflows/arithmetic/workflow.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_arithmetic.ipynb](example_workflows/arithmetic/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_arithmetic.ipynb](example_workflows/arithmetic/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_arithmetic.ipynb](example_workflows/arithmetic/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_arithmetic.ipynb](example_workflows/arithmetic/universal_workflow.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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| [example_workflows/arithmetic/aiida.ipynb](example_workflows/arithmetic/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [example_workflows/arithmetic/jobflow.ipynb](example_workflows/arithmetic/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [example_workflows/arithmetic/pyiron_base.ipynb](example_workflows/arithmetic/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [example_workflows/arithmetic/universal_workflow.ipynb](example_workflows/arithmetic/universal_workflow.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
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initial structure is relaxed, afterward it is strained and the total energy is calculated.
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* [quantum_espresso_workflow.py](example_workflows/quantum_espresso/workflow.py) Python functions
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* [workflow_qe.json](example_workflows/quantum_espresso/workflow.json) Workflow definition in the Python Workflow Definition.
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* [environment_qe.yml](example_workflows/quantum_espresso/environment.yml) Conda environment
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* [example_workflows/quantum_espresso/workflow.py](example_workflows/quantum_espresso/workflow.py) Python functions
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* [example_workflows/quantum_espresso/workflow.json](example_workflows/quantum_espresso/workflow.json) Workflow definition in the Python Workflow Definition.
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* [example_workflows/quantum_espresso/environment.yml](example_workflows/quantum_espresso/environment.yml) Conda environment
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| Example | Explanation |
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|------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_qe.ipynb](example_workflows/quantum_espresso/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_qe.ipynb](example_workflows/quantum_espresso/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_qe.ipynb](example_workflows/quantum_espresso/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_qe.ipynb](example_workflows/quantum_espresso/universal_workflow.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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| [example_workflows/quantum_espresso/aiida.ipynb](example_workflows/quantum_espresso/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [example_workflows/quantum_espresso/jobflow.ipynb](example_workflows/quantum_espresso/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [example_workflows/quantum_espresso/pyiron_base.ipynb](example_workflows/quantum_espresso/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [example_workflows/quantum_espresso/universal_workflow.ipynb](example_workflows/quantum_espresso/universal_workflow.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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### NFDI4Ing Scientific Workflow Requirements
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To demonstrate the compatibility of the Python Workflow Definition to file based workflows, the workflow benchmark developed as part of [NFDI4Ing](https://github.com/BAMresearch/NFDI4IngScientificWorkflowRequirements)
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is implemented for all three simulation codes based on a shared workflow definition.
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* [nfdi_ing_workflow.py](example_workflows/nfdi/workflow.py) Python functions
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* [workflow_nfdi.json](example_workflows/nfdi/workflow.json) Workflow definition in the Python Workflow Definition.
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* [example_workflows/nfdi/workflow.py](example_workflows/nfdi/workflow.py) Python functions
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* [example_workflows/nfdi/workflow.json](example_workflows/nfdi/workflow.json) Workflow definition in the Python Workflow Definition.
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Additional source files provided with the workflow benchmark:
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* [source/envs/preprocessing.yaml](example_workflows/nfdi/source/envs/preprocessing.yaml) Conda environment for preprocessing
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* [source/envs/processing.yaml](example_workflows/nfdi/source/envs/processing.yaml) Conda environment for processing
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* [source/envs/postprocessing.yaml](example_workflows/nfdi/source/envs/postprocessing.yaml) Conda environment for postprocessing
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* [source/macros.tex.template](example_workflows/nfdi/source/macros.tex.template) LaTeX module template
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* [source/paper.tex](example_workflows/nfdi/source/paper.tex) LaTeX paper template
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* [source/poisson.py](example_workflows/nfdi/source/poisson.py) Poisson Python script
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* [source/postprocessing.py](example_workflows/nfdi/source/postprocessing.py) Postprocessing Python script
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* [source/prepare_paper_macros.py](example_workflows/nfdi/source/prepare_paper_macros.py) LaTeX preprocessing Python script
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* [source/unit_square.geo](example_workflows/nfdi/source/unit_square.geo) Input structure
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* [example_workflows/nfdi/source/envs/preprocessing.yaml](example_workflows/nfdi/source/envs/preprocessing.yaml) Conda environment for preprocessing
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* [example_workflows/nfdi/source/envs/processing.yaml](example_workflows/nfdi/source/envs/processing.yaml) Conda environment for processing
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* [example_workflows/nfdi/source/envs/postprocessing.yaml](example_workflows/nfdi/source/envs/postprocessing.yaml) Conda environment for postprocessing
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* [example_workflows/nfdi/source/macros.tex.template](example_workflows/nfdi/source/macros.tex.template) LaTeX module template
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* [example_workflows/nfdi/source/paper.tex](example_workflows/nfdi/source/paper.tex) LaTeX paper template
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* [example_workflows/nfdi/source/poisson.py](example_workflows/nfdi/source/poisson.py) Poisson Python script
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* [example_workflows/nfdi/source/postprocessing.py](example_workflows/nfdi/source/postprocessing.py) Postprocessing Python script
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* [example_workflows/nfdi/source/prepare_paper_macros.py](example_workflows/nfdi/source/prepare_paper_macros.py) LaTeX preprocessing Python script
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* [example_workflows/nfdi/source/unit_square.geo](example_workflows/nfdi/source/unit_square.geo) Input structure
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| Example | Explanation |
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|----------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
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| [aiida_nfdi.ipynb](example_workflows/nfdi/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [jobflow_nfdi.ipynb](example_workflows/nfdi/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [pyiron_base_nfdi.ipynb](example_workflows/nfdi/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [universal_workflow_nfdi.ipynb](example_workflows/nfdi/universal_workflow.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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| [example_workflows/nfdi/aiida.ipynb](example_workflows/nfdi/aiida.ipynb) | Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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| [example_workflows/nfdi/jobflow.ipynb](example_workflows/nfdi/jobflow.ipynb) | Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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| [example_workflows/nfdi/pyiron_base.ipynb](example_workflows/nfdi/pyiron_base.ipynb) | Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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| [example_workflows/nfdi/universal_workflow.ipynb](example_workflows/nfdi/universal_workflow.ipynb) | Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |

‎documentation/arithmetic.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 [arithmetic_workflow.py](example_workflows/arithmetic/arithmetic_workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow_arithmetic.json](example_workflows/arithmetic/workflow_arithmetic.json)
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For the workflow representation of these Python functions the Python functions are stored in the [workflow.py](example_workflows/arithmetic/workflow.py)
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Python module. The connection of the Python functions are stored in the [workflow.json](example_workflows/arithmetic/workflow.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": "arithmetic_workflow.get_prod_and_div"},
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{"id": 1, "function": "arithmetic_workflow.get_sum"},
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{"id": 0, "function": "workflow.get_prod_and_div"},
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{"id": 1, "function": "workflow.get_sum"},
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{"id": 2, "value": 1},
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{"id": 3, "value": 2}
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],

‎documentation/intro.md

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## Example Workflows
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Three workflows are implemented:
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* Simple workflow coupling two python functions
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* Calculation of an energy volume curve with quantum espresso
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* Calculation of an [energy volume curve with quantum espresso](https://materialdigital.github.io/ADIS2023/)
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* File based workflow benchmark from [NFDI4Ing](https://www.inggrid.org/article/id/3726/)

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