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@@ -27,8 +27,8 @@ These two Python functions are combined in the following example workflow:
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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](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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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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JSON file:
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```
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{
@@ -59,45 +59,45 @@ The corresponding Jupyter notebooks demonstrate this functionality:
|[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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|[aiida_arithmetic.ipynb](example_workflows/arithmetic/aiida_arithmetic.ipynb)| Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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|[jobflow_arithmetic.ipynb](example_workflows/arithmetic/jobflow_arithmetic.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_arithmetic.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_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
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initial structure is relaxed, afterward it is strained and the total energy is calculated.
|[aiida_qe.ipynb](aiida_qe.ipynb)| Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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|[jobflow_qe.ipynb](jobflow_qe.ipynb)| Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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|[pyiron_base_qe.ipynb](pyiron_base_qe.ipynb)| Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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|[universal_workflow_qe.ipynb](universal_workflow_qe.ipynb)| Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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|[aiida_qe.ipynb](example_workflows/quantum_espresso/aiida_qe.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_qe.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_qe.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_qe.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.
|[aiida_nfdi.ipynb](aiida_nfdi.ipynb)| Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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|[jobflow_nfdi.ipynb](jobflow_nfdi.ipynb)| Define Workflow with jobflow and execute it with aiida and pyiron_base. |
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|[pyiron_base_nfdi.ipynb](pyiron_base_nfdi.ipynb)| Define Workflow with pyiron_base and execute it with aiida and jobflow. |
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|[universal_workflow_nfdi.ipynb](universal_workflow_nfdi.ipynb)| Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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|[aiida_nfdi.ipynb](example_workflows/nfdi/aiida_nfdi.ipynb)| Define Workflow with aiida and execute it with jobflow and pyiron_base. |
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|[jobflow_nfdi.ipynb](example_workflows/nfdi/jobflow_nfdi.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_nfdi.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_nfdi.ipynb)| Execute workflow defined in the Python Workflow Definition with aiida, executorlib, jobflow, pyiron_base and pure Python. |
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