Initial commit

Author: jan-janssen

.github/workflows/pipeline.yml

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+name: Pipeline
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  aiida:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: environment.yml
+    - name: Test
+      shell: bash -l {0}
+      run: |
+        verdi presto --profile-name pwd
+        echo -e 'from aiida import load_profile\nload_profile()\n\nfrom python_workflow_definition.aiida import load_workflow_json\n\n\nif __name__ == "__main__":\n    workgraph = load_workflow_json(file_name="workflow.json")\n    workgraph.run()' > test_with_aiida.py
+        python test_with_aiida.py
+
+  jobflow:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: environment.yml
+    - name: Test
+      shell: bash -l {0}
+      run: |
+        echo -e 'from jobflow.managers.local import run_locally\nfrom python_workflow_definition.jobflow import load_workflow_json\n\n\nif __name__ == "__main__":\n    flow = load_workflow_json(file_name="workflow.json")\n    print(run_locally(flow))' > test_with_jobflow.py
+        python test_with_jobflow.py
+
+  pyiron:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: environment.yml
+    - name: Test
+      shell: bash -l {0}
+      run: |
+        echo -e 'from python_workflow_definition.pyiron_base import load_workflow_json\n\n\nif __name__ == "__main__":\n    delayed_object_lst = load_workflow_json(file_name="workflow.json")\n    print(delayed_object_lst[-1].pull())' > test_with_pyiron.py
+        python test_with_pyiron.py

README.md

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+# Arithmetic Example Workflow
+[![Pipeline](https://github.com/pythonworkflow/example-workflow/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pythonworkflow/example-workflow/actions/workflows/pipeline.yml)
+
+Template repository for publishing an interoperable workflow based on the Python Workflow Definition. 
+
+## Content 
+The minimal workflow consists of three files:
+
+| File              | Explanation                                             |
+|-------------------|---------------------------------------------------------|
+| `environment.yml` | Conda environment for software dependencies             |
+| `workflow.py`     | Python functions representing the nodes of the workflow |
+| `workflow.json`   | Workflow graph consisting of nodes and edges            |
+
+Additional optional files for the publication of the workflow: 
+
+| File                             | Explanation                              |
+|----------------------------------|------------------------------------------|
+| `README.md`                      | Readme file to introduce the workflow    |
+| `.github/workflows/pipeline.yml` | Github Actions to test the workflow      |
+
+## Publish your workflow
+You can publish your workflow in five simple steps:
+* Fork the repository and clone your fork locally.
+* Export your workflow to the Python Workflow Definition using the `python_workflow_definition` Python package, by calling the `write_workflow_json()` function.  
+* Replace the `environment.yml`, `workflow.py` and `workflow.json` in your local folder with the files for your workflow. In addition, you can add additional files if they are required and update the `README.md` to explain your workflow.
+* Commit the files locally using `git add -A` and `git commit -m "add my workflow"`
+* Push your workflow to Github `git push`
+
+

environment.yml

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+channels:
+- conda-forge
+dependencies:
+- python =3.12
+- pip:
+  - python-workflow-definition==0.0.1

workflow.json

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+{
+  "nodes": [
+    {"id": 0, "function": "workflow.get_prod_and_div"},
+    {"id": 1, "function": "workflow.get_sum"},
+    {"id": 2, "value": 1},
+    {"id": 3, "value": 2}
+  ],
+  "edges": [
+    {"target": 0, "targetPort": "x", "source": 2, "sourcePort": null},
+    {"target": 0, "targetPort": "y", "source": 3, "sourcePort": null},
+    {"target": 1, "targetPort": "x", "source": 0, "sourcePort": "prod"},
+    {"target": 1, "targetPort": "y", "source": 0, "sourcePort": "div"}
+  ]
+}

workflow.py

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+def get_prod_and_div(x, y):
+    return {"prod": x * y, "div": x / y}
+
+
+def get_sum(x, y):
+    return x + y