initial commit

Author: jan-janssen

.ci_support/aiida.py

@@ -0,0 +1,8 @@
+from python_workflow_definition.aiida import load_workflow_json
+from aiida import load_profile
+
+
+if __name__ == "__main__":
+    load_profile()
+    workgraph = load_workflow_json(file_name='workflow.json')
+    workgraph.run()

.ci_support/jobflow.py

@@ -0,0 +1,7 @@
+from jobflow.managers.local import run_locally
+from python_workflow_definition.jobflow import load_workflow_json
+
+
+if __name__ == "__main__":
+    flow = load_workflow_json(file_name="workflow.json")
+    print(run_locally(flow))

.ci_support/pyiron.py

@@ -0,0 +1,6 @@
+from python_workflow_definition.pyiron_base import load_workflow_json
+
+
+if __name__ == "__main__":
+    delayed_object_lst = load_workflow_json(file_name="workflow.json")
+    print(delayed_object_lst[-1].pull())

.github/workflows/pipeline.yml

@@ -0,0 +1,66 @@
+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: Installation and setup
+      shell: bash -l {0}
+      run: |
+        pip install python-workflow-definition
+        verdi presto --profile-name pwd
+    - name: Tests
+      shell: bash -l {0}
+      run: python .ci_support/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: Installation and setup
+      shell: bash -l {0}
+      run: pip install python-workflow-definition
+    - name: Tests
+      shell: bash -l {0}
+      run: python .ci_support/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: Installation and setup
+      shell: bash -l {0}
+      run: pip install python-workflow-definition
+    - name: Tests
+      shell: bash -l {0}
+      run: python .ci_support/pyiron.py

README.md

@@ -0,0 +1,10 @@
+# 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)
+
+Demonstration for publishing an interoperable workflow based on the Python Workflow Definition. 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            |

environment.yml

@@ -0,0 +1,4 @@
+channels:
+- conda-forge
+dependencies:
+- python =3.12

workflow.json

@@ -0,0 +1,14 @@
+{
+  "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

@@ -0,0 +1,6 @@
+def get_prod_and_div(x, y):
+    return {"prod": x * y, "div": x / y}
+
+
+def get_sum(x, y):
+    return x + y