Add notebooks

jan-janssen · Mar 15, 2025 · Mar 15, 2025 · Mar 15, 2025 · Mar 15, 2025 · Mar 15, 2025
commit 6adab90a05dcdd70ca1a5f47f0dc15cfe0b96e1d
diff --git a/.github/workflows/executorlib.yml b/.github/workflows/executorlib.yml
@@ -0,0 +1,29 @@
+name: executorlib
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.12"
+        environment-file: environment.yml
+        auto-activate-base: false
+    - name: Tests
+      shell: bash -l {0}
+      run: |
+        pip install -e adis_tools
+        pip install -e python_workflow_definition
+        conda install -c conda-forge jupyter papermill
+        export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+        papermill universal_simple_to_executorlib.ipynb universal_simple_to_executorlib_out.ipynb -k "python3"
+        papermill universal_qe_to_executorlib.ipynb universal_qe_to_executorlib_out.ipynb -k "python3"
diff --git a/python_workflow_definition/src/python_workflow_definition/executorlib.py b/python_workflow_definition/src/python_workflow_definition/executorlib.py
@@ -4,7 +4,21 @@
 
 
 from python_workflow_definition.shared import get_dict, get_list, get_kwargs, get_source_handles
-from python_workflow_definition.purepython import resort_total_lst, group_edges, get_value
+from python_workflow_definition.purepython import resort_total_lst, group_edges
+
+
+def _get_value(result_dict, nodes_new_dict, link_dict, exe):
+    source, source_handle = link_dict["source"], link_dict["sourceHandle"]
+    if source in result_dict.keys():
+        result = result_dict[source]
+    elif source in nodes_new_dict.keys():
+        result = nodes_new_dict[source]
+    else:
+        raise KeyError()
+    if source_handle is None:
+        return result
+    else:
+        return exe.submit(getattr, result, source_handle)
 
 
 def load_workflow_json(file_name, exe):
@@ -30,7 +44,7 @@ def load_workflow_json(file_name, exe):
         node = nodes_new_dict[lst[0]]
         if isfunction(node):
             kwargs = {
-                k: get_value(result_dict=result_dict, nodes_new_dict=nodes_new_dict, link_dict=v)
+                k: _get_value(result_dict=result_dict, nodes_new_dict=nodes_new_dict, link_dict=v, exe=exe)
                 for k, v in lst[1].items()
             }
             result_dict[lst[0]] = exe.submit(node, **kwargs)

diff --git a/python_workflow_definition/src/python_workflow_definition/purepython.py b/python_workflow_definition/src/python_workflow_definition/purepython.py
@@ -35,7 +35,7 @@ def group_edges(edges_lst):
     return total_lst
 
 
-def get_value(result_dict, nodes_new_dict, link_dict):
+def _get_value(result_dict, nodes_new_dict, link_dict):
     source, source_handle = link_dict["source"], link_dict["sourceHandle"]
     if source in result_dict.keys():
         result = result_dict[source]
@@ -72,7 +72,7 @@ def load_workflow_json(file_name):
         node = nodes_new_dict[lst[0]]
         if isfunction(node):
             kwargs = {
-                k: get_value(result_dict=result_dict, nodes_new_dict=nodes_new_dict, link_dict=v)
+                k: _get_value(result_dict=result_dict, nodes_new_dict=nodes_new_dict, link_dict=v)
                 for k, v in lst[1].items()
             }
             result_dict[lst[0]] = node(**kwargs)

diff --git a/universal_qe_to_executorlib.ipynb b/universal_qe_to_executorlib.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":"ae0b5775-fb9d-4150-be79-d48dfb0b2cf4","cell_type":"code","source":"from executorlib import SingleNodeExecutor","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"b0f920a2-c646-485b-af0f-48251e061163","cell_type":"code","source":"from python_workflow_definition.executorlib import load_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"46559120-d58a-492f-b734-db27424b5659","cell_type":"code","source":"with SingleNodeExecutor() as exe:\n    result = load_workflow_json(file_name=\"workflow_qe.json\", exe=exe).result()","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"b37f476d-b7f8-4400-8070-83f8f2eb8bf9","cell_type":"code","source":"result","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"336dfbea-7e5c-4950-a0b3-c027a2a8e935","cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null}]}
diff --git a/universal_simple_to_executorlib.ipynb b/universal_simple_to_executorlib.ipynb
@@ -0,0 +1,78 @@
+{
+ "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": "ae0b5775-fb9d-4150-be79-d48dfb0b2cf4",
+   "cell_type": "code",
+   "source": "from executorlib import SingleNodeExecutor",
+   "metadata": {
+    "trusted": true
+   },
+   "outputs": [],
+   "execution_count": null
+  },
+  {
+   "id": "b0f920a2-c646-485b-af0f-48251e061163",
+   "cell_type": "code",
+   "source": "from python_workflow_definition.executorlib import load_workflow_json",
+   "metadata": {
+    "trusted": true
+   },
+   "outputs": [],
+   "execution_count": null
+  },
+  {
+   "id": "46559120-d58a-492f-b734-db27424b5659",
+   "cell_type": "code",
+   "source": [
+    "with SingleNodeExecutor() as exe:\n",
+    "    result = load_workflow_json(file_name=\"workflow_simple.json\", exe=exe).result()"
+   ],
+   "metadata": {
+    "trusted": true
+   },
+   "outputs": [],
+   "execution_count": null
+  },
+  {
+   "id": "b37f476d-b7f8-4400-8070-83f8f2eb8bf9",
+   "cell_type": "code",
+   "source": "result",
+   "metadata": {
+    "trusted": true
+   },
+   "outputs": [],
+   "execution_count": null
+  },
+  {
+   "id": "336dfbea-7e5c-4950-a0b3-c027a2a8e935",
+   "cell_type": "code",
+   "source": "",
+   "metadata": {
+    "trusted": true
+   },
+   "outputs": [],
+   "execution_count": null
+  }
+ ]
+}
Original file line number	Diff line number	Diff line change
		@@ -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":"ae0b5775-fb9d-4150-be79-d48dfb0b2cf4","cell_type":"code","source":"from executorlib import SingleNodeExecutor","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"b0f920a2-c646-485b-af0f-48251e061163","cell_type":"code","source":"from python_workflow_definition.executorlib import load_workflow_json","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"46559120-d58a-492f-b734-db27424b5659","cell_type":"code","source":"with SingleNodeExecutor() as exe:\n result = load_workflow_json(file_name=\"workflow_qe.json\", exe=exe).result()","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"b37f476d-b7f8-4400-8070-83f8f2eb8bf9","cell_type":"code","source":"result","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"id":"336dfbea-7e5c-4950-a0b3-c027a2a8e935","cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null}]}