Add simple example (#7)

* Add simple example

* update notebooks

Author: jan-janssen

.github/workflows/jobflow.yml

@@ -25,5 +25,7 @@ jobs:
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+        papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
+        papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
         papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
-        papermill jobflow_to_pyiron_base.ipynb jobflow_to_pyiron_base_out.ipynb -k "python3"
+        papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"

.github/workflows/pyiron.yml

@@ -25,5 +25,7 @@ jobs:
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+        papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
+        papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
         papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"
-        papermill pyiron_base_to_jobflow.ipynb pyiron_base_to_jobflow_out.ipynb -k "python3"
+        papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"

jobflow_to_pyiron_base.ipynb renamed to jobflow_to_pyiron_base_qe.ipynb

@@ -0,0 +1 @@
+{"metadata":{"kernelspec":{"display_name":"Python 3 (ipykernel)","language":"python","name":"python3"},"language_info":{"name":"python","version":"3.12.8","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"}},"nbformat_minor":5,"nbformat":4,"cells":[{"id":"c9e32d6d-5a26-43b3-8455-fae305761a5d","cell_type":"code","source":"import numpy as np","metadata":{"trusted":true},"outputs":[],"execution_count":1},{"id":"000bbd4a-f53c-4eea-9d85-76f0aa2ca10b","cell_type":"code","source":"from jobflow import job, Flow","metadata":{"trusted":true},"outputs":[],"execution_count":2},{"id":"b4a78447-e87c-4fb4-8d17-d9a280eb7254","cell_type":"code","source":"from pyiron_base import Project","metadata":{"trusted":true},"outputs":[],"execution_count":3},{"id":"06c2bd9e-b2ac-4b88-9158-fa37331c3418","cell_type":"code","source":"from python_workflow_definition.jobflow import write_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":4},{"id":"fb6dbdaa-8cab-48b2-8307-448003eca3f5","cell_type":"code","source":"from python_workflow_definition.pyiron_base import load_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":5},{"id":"fb847d49-7bf9-4839-9b99-c116d1b0e9ee","cell_type":"code","source":"from simple_workflow import (\n    add_x_and_y as _add_x_and_y, \n    add_x_and_y_and_z as _add_x_and_y_and_z,\n)","metadata":{"trusted":true},"outputs":[],"execution_count":6},{"id":"07598344-0f75-433b-8902-bea21a42088c","cell_type":"code","source":"add_x_and_y = job(_add_x_and_y, data=[\"x\", \"y\", \"z\"])\nadd_x_and_y_and_z = job(_add_x_and_y_and_z)","metadata":{"trusted":true},"outputs":[],"execution_count":7},{"id":"ecef1ed5-a8d3-48c3-9e01-4a40e55c1153","cell_type":"code","source":"obj = add_x_and_y(x=1, y=2)","metadata":{"trusted":true},"outputs":[],"execution_count":8},{"id":"2b88a30a-e26b-4802-89b7-79ca08cc0af9","cell_type":"code","source":"w = add_x_and_y_and_z(x=obj.output.x, y=obj.output.y, z=obj.output.z)","metadata":{"trusted":true},"outputs":[],"execution_count":9},{"id":"a5e5ca63-2906-47c9-bac6-adebf8643cba","cell_type":"code","source":"flow = Flow([obj, w])","metadata":{"trusted":true},"outputs":[],"execution_count":10},{"id":"e464da97-16a1-4772-9a07-0a47f152781d","cell_type":"code","source":"write_workflow_json(flow=flow, file_name=\"workflow_jobflow.json\")","metadata":{"trusted":true},"outputs":[],"execution_count":11},{"id":"bca646b2-0a9a-4271-966a-e5903a8c9031","cell_type":"code","source":"!cat workflow_jobflow.json","metadata":{"trusted":true},"outputs":[{"name":"stdout","output_type":"stream","text":"{\"nodes\": {\"0\": \"simple_workflow.add_x_and_y\", \"1\": \"simple_workflow.add_x_and_y_and_z\", \"2\": 1, \"3\": 2}, \"edges\": [{\"target\": 0, \"targetHandle\": \"x\", \"source\": 2, \"sourceHandle\": null}, {\"target\": 0, \"targetHandle\": \"y\", \"source\": 3, \"sourceHandle\": null}, {\"target\": 1, \"targetHandle\": \"x\", \"source\": 0, \"sourceHandle\": \"x\"}, {\"target\": 1, \"targetHandle\": \"y\", \"source\": 0, \"sourceHandle\": \"y\"}, {\"target\": 1, \"targetHandle\": \"z\", \"source\": 0, \"sourceHandle\": \"z\"}]}"}],"execution_count":12},{"id":"f45684a8-2613-415a-ab0a-5cb2bafaffea","cell_type":"code","source":"pr = Project(\"test\")\npr.remove_jobs(recursive=True, silently=True)","metadata":{"trusted":true},"outputs":[{"output_type":"display_data","data":{"text/plain":"0it [00:00, ?it/s]","application/vnd.jupyter.widget-view+json":{"version_major":2,"version_minor":0,"model_id":"1dc9fa2d8f8044c8977e1ad0669596b5"}},"metadata":{}}],"execution_count":13},{"id":"8f2a621d-b533-4ddd-8bcd-c22db2f922ec","cell_type":"code","source":"delayed_object = load_workflow_json(project=pr, 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