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Syntactic sugar to add a task to the zone #391

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Dec 13, 2024
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Syntactic sugar to add a task to the zone #391

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73567f7
Syntactic sugar to add a task to the zone
superstar54 Dec 13, 2024
27df583
Update docs
superstar54 Dec 13, 2024
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34 changes: 23 additions & 11 deletions docs/source/howto/html/while_task.html
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Original file line number Diff line number Diff line change
Expand Up @@ -61,7 +61,7 @@
const { RenderUtils } = ReteRenderUtils;
const styled = window.styled;

const workgraphData = {"name": "while_task", "uuid": "11cc817c-5e20-11ef-9a7c-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any", "uuid": "11d730f4-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11d72a96-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "workgraph.any", "uuid": "11d73144-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11d72a96-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "_wait"}], "position": [30, 30], "children": []}, "compare1": {"label": "compare1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any", "uuid": "11dfbf8a-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11dfb9cc-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "workgraph.any", "uuid": "11dfbfe4-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11dfb9cc-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "result"}], "position": [60, 60], "children": []}, "while3": {"label": "while3", "node_type": "WHILE", "inputs": [{"name": "conditions"}], "outputs": [], "position": [90, 90], "children": ["add2", "multiply1"]}, "add2": {"label": "add2", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any", "uuid": "11f043be-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11f03e0a-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "workgraph.any", "uuid": "11f04418-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11f03e0a-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "_wait"}], "outputs": [{"name": "result"}], "position": [120, 120], "children": []}, "multiply1": {"label": "multiply1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any", "uuid": "11f84e9c-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11f8485c-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add2", "from_socket": "result", "from_socket_uuid": "11f044e0-5e20-11ef-9a7c-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "workgraph.any", "uuid": "11f84f00-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "11f8485c-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [{"name": "result"}], "position": [150, 150], "children": []}, "add3": {"label": "add3", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any", "uuid": "1204244c-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "1204186c-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "multiply1", "from_socket": "result", "from_socket_uuid": "11f84fc8-5e20-11ef-9a7c-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "workgraph.any", "uuid": "12042546-5e20-11ef-9a7c-906584de3e5b", "node_uuid": "1204186c-5e20-11ef-9a7c-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "x"}], "outputs": [], "position": [180, 180], "children": []}}, "links": [{"from_socket": "result", "from_node": "compare1", "from_socket_uuid": "11dfc0b6-5e20-11ef-9a7c-906584de3e5b", "to_socket": "conditions", "to_node": "while3", "state": false}, {"from_socket": "result", "from_node": "add2", "from_socket_uuid": "11f044e0-5e20-11ef-9a7c-906584de3e5b", "to_socket": "x", "to_node": "multiply1", "state": false}, {"from_socket": "result", "from_node": "multiply1", "from_socket_uuid": "11f84fc8-5e20-11ef-9a7c-906584de3e5b", "to_socket": "x", "to_node": "add3", "state": false}, {"from_node": "add1", "from_socket": "_wait", "to_node": "add2", "to_socket": "_wait"}]}
const nodegraphData = {"name": "while_task", "uuid": "2251e0fe-b934-11ef-a5ab-906584de3e5b", "state": "CREATED", "nodes": {"add1": {"label": "add1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}], "properties": {"x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "_wait"}], "position": [30, 30], "children": []}, "compare1": {"label": "compare1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}], "properties": {"x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "result"}], "position": [60, 60], "children": []}, "while3": {"label": "while3", "node_type": "WHILE", "inputs": [{"name": "conditions"}, {"name": "_wait"}], "properties": {"_wait": {"identifier": "workgraph.any", "value": null}, "max_iterations": {"identifier": "node_graph.int", "value": null}, "conditions": {"identifier": "workgraph.any", "value": null}}, "outputs": [], "position": [90, 90], "children": ["add2", "multiply1"]}, "add2": {"label": "add2", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}], "properties": {"x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "result"}], "position": [120, 120], "children": []}, "multiply1": {"label": "multiply1", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}, {"name": "x"}], "properties": {"x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [{"name": "result"}], "position": [150, 150], "children": []}, "add3": {"label": "add3", "node_type": "CALCFUNCTION", "inputs": [{"name": "x", "identifier": "workgraph.any"}, {"name": "y", "identifier": "workgraph.any"}, {"name": "x"}], "properties": {"x": {"identifier": "workgraph.any", "value": null}, "y": {"identifier": "workgraph.any", "value": null}, "_wait": {"identifier": "workgraph.any", "value": null}}, "outputs": [], "position": [180, 180], "children": []}}, "links": [{"from_socket": "result", "from_node": "compare1", "to_socket": "conditions", "to_node": "while3", "state": false}, {"from_socket": "result", "from_node": "add2", "to_socket": "x", "to_node": "multiply1", "state": false}, {"from_socket": "result", "from_node": "multiply1", "to_socket": "x", "to_node": "add3", "state": false}, {"from_node": "add1", "from_socket": "_wait", "to_node": "while3", "to_socket": "_wait"}]}

// Define Schemes to use in vanilla JS
const Schemes = {
Expand Down Expand Up @@ -133,21 +133,21 @@
}
}

async function loadJSON(editor, area, layout, workgraphData) {
for (const nodeId in workgraphData.nodes) {
const nodeData = workgraphData.nodes[nodeId];
async function loadJSON(editor, area, layout, nodegraphData) {
for (const nodeId in nodegraphData.nodes) {
const nodeData = nodegraphData.nodes[nodeId];
await addNode(editor, area, nodeData);
}

// Adding connections based on workgraphData
workgraphData.links.forEach(async (link) => { // Specify the type of link here
// Adding connections based on nodegraphData
nodegraphData.links.forEach(async (link) => { // Specify the type of link here
await addLink(editor, area, layout, link);
});

// Add while zones
console.log("Adding while zone: ");
for (const nodeId in workgraphData.nodes) {
const nodeData = workgraphData.nodes[nodeId];
for (const nodeId in nodegraphData.nodes) {
const nodeData = nodegraphData.nodes[nodeId];
const node_type = nodeData['node_type'];
if (node_type === "WHILE" || node_type === "IF" || node_type === "ZONE") {
// find the node
Expand All @@ -162,14 +162,26 @@
}
}

/**
* Defines custom padding for a scope layout.
* The padding values are used by the ScopesPlugin to avoid node overlapping with the socket of the parent node.
*/
const customScopePadding = () => ({
top: 80,
left: 30,
right: 30,
bottom: 50
});


async function createEditor(container) {
const socket = new ClassicPreset.Socket("socket");

const editor = new NodeEditor(Schemes);
const area = new AreaPlugin(container);
const connection = new ConnectionPlugin();
const render = new ReactPlugin({ createRoot });
const scopes = new ScopesPlugin();
const scopes = new ScopesPlugin({padding: customScopePadding});
const arrange = new AutoArrangePlugin();

const minimap = new MinimapPlugin({
Expand Down Expand Up @@ -209,7 +221,7 @@
AreaExtensions.zoomAt(area, editor.getNodes());
}

// Adding nodes based on workgraphData
// Adding nodes based on nodegraphData
const nodeMap = {}; // To keep track of created nodes for linking
editor.nodeMap = nodeMap;

Expand Down Expand Up @@ -238,7 +250,7 @@
if (containerRef.current && !editor) {
createEditor(containerRef.current).then((editor) => {
setEditor(editor);
loadJSON(editor.editor, editor.area, editor.layout, workgraphData).then(() => {
loadJSON(editor.editor, editor.area, editor.layout, nodegraphData).then(() => {
// aplly layout twice to ensure all nodes are arranged
editor?.layout(false).then(() => editor?.layout(true));
});
Expand Down
26 changes: 12 additions & 14 deletions docs/source/howto/if.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -149,15 +149,13 @@
"wg = WorkGraph(\"if_task\")\n",
"add1 = wg.add_task(add, name=\"add1\", x=1, y=1)\n",
"condition1 = wg.add_task(compare, name=\"condition1\", x=1, y=0)\n",
"add2 = wg.add_task(add, name=\"add2\", x=add1.outputs[\"result\"], y=2)\n",
"if1 = wg.add_task(\"If\", name=\"if_true\",\n",
"if_true_zone = wg.add_task(\"If\", name=\"if_true\",\n",
" conditions=condition1.outputs[\"result\"])\n",
"if1.children.add(\"add2\")\n",
"multiply1 = wg.add_task(multiply, name=\"multiply1\", x=add1.outputs[\"result\"], y=2)\n",
"if2 = wg.add_task(\"If\", name=\"if_false\",\n",
"add2 = if_true_zone.add_task(add, name=\"add2\", x=add1.outputs[\"result\"], y=2)\n",
"if_false_zone = wg.add_task(\"If\", name=\"if_false\",\n",
" conditions=condition1.outputs[\"result\"],\n",
" invert_condition=True)\n",
"if2.children.add(\"multiply1\")\n",
"multiply1 = if_false_zone.add_task(multiply, name=\"multiply1\", x=add1.outputs[\"result\"], y=2)\n",
"#---------------------------------------------------------------------\n",
"select1 = wg.add_task(\"workgraph.select\", name=\"select1\", true=add2.outputs[\"result\"],\n",
" false=multiply1.outputs[\"result\"],\n",
Expand Down Expand Up @@ -377,17 +375,17 @@
"source": [
"# Create a WorkGraph which is dynamically generated based on the input\n",
"# then we output the result of from the context (context)\n",
"@task.graph_builder(outputs = [{\"name\": \"result\", \"from\": \"context.result\"}])\n",
"@task.graph_builder(outputs = [{\"name\": \"result\", \"from\": \"context.data\"}])\n",
"def add_multiply_if(x, y):\n",
" wg = WorkGraph()\n",
" if x.value > 0:\n",
" add1 = wg.add_task(add, name=\"add1\", x=x, y=y)\n",
" # export the result of add1 to the context\n",
" add1.set_context({\"result\": \"result\"})\n",
" # export the result of add1 to the context.data\n",
" add1.set_context({\"data\": \"result\"})\n",
" else:\n",
" multiply1 = wg.add_task(multiply, name=\"multiply1\", x=x, y=y)\n",
" # export the result of multiply1 to the context\n",
" multiply1.set_context({\"result\": \"result\"})\n",
" # export the result of multiply1 to the context.dadta\n",
" multiply1.set_context({\"data\": \"result\"})\n",
" return wg"
]
},
Expand Down Expand Up @@ -433,8 +431,8 @@
"\n",
"wg = WorkGraph(\"if_graph_builer\")\n",
"add1 = wg.add_task(add, name=\"add1\", x=1, y=1)\n",
"add_multiply_if1 = wg.add_task(add_multiply_if, name=\"add_multiply_if1\", x=add1.outputs[\"result\"], y=2)\n",
"add1 = wg.add_task(add, name=\"add2\", x=add_multiply_if1.outputs[\"result\"], y=1)\n",
"add_multiply_if1 = wg.add_task(add_multiply_if, name=\"add_multiply_if1\", x=add1.outputs.result, y=2)\n",
"add1 = wg.add_task(add, name=\"add2\", x=add_multiply_if1.outputs.result, y=1)\n",
"# export the workgraph to html file so that it can be visualized in a browser\n",
"wg.to_html()\n",
"# comment out the following line to visualize the workgraph in jupyter-notebook\n",
Expand Down Expand Up @@ -471,7 +469,7 @@
"source": [
"wg.submit(wait=True)\n",
"print(\"State of WorkGraph : {}\".format(wg.state))\n",
"print('Result of add1 : {}'.format(wg.tasks[\"add2\"].outputs[\"result\"].value))"
"print('Result of add1 : {}'.format(wg.tasks.add2.outputs.result.value))"
]
},
{
Expand Down
51 changes: 27 additions & 24 deletions docs/source/howto/while.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -35,20 +35,28 @@
"```\n",
"\n",
"### Adding tasks to the While loop\n",
"We can add tasks to the `While` task using the `children` attribute.\n",
"We can add tasks to the `While` zone using the `add_task` method.\n",
"\n",
"```python\n",
"# add task1 and task2 to the while loop\n",
"while_task.children.add([\"task1\", \"task2\"])\n",
"# Add a new task to the while zone\n",
"while_zone1.add_task(add, name=\"task1\", a=1, b=2)\n",
"```\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"execution_count": 1,
"id": "8f5e7642",
"metadata": {},
"outputs": [],
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Result: uuid: ddc3f239-3776-4746-8c1b-9b7ae9c5f2a4 (pk: 2551) value: 63\n"
]
}
],
"source": [
"from aiida_workgraph import WorkGraph, task\n",
"from aiida import load_profile\n",
Expand Down Expand Up @@ -92,7 +100,7 @@
},
{
"cell_type": "code",
"execution_count": 10,
"execution_count": 2,
"id": "8ee799d2-0b5b-4609-957f-6b3f2cd451f0",
"metadata": {},
"outputs": [
Expand All @@ -111,10 +119,10 @@
" "
],
"text/plain": [
"<IPython.lib.display.IFrame at 0x792d26afe0d0>"
"<IPython.lib.display.IFrame at 0x73847c2f07d0>"
]
},
"execution_count": 10,
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
Expand All @@ -128,18 +136,17 @@
"add1 = wg.add_task(add, name=\"add1\", x=1, y=1)\n",
"add1.set_context({\"n\": \"result\"})\n",
"#---------------------------------------------------------------------\n",
"# Create the while tasks\n",
"# Create the while zone\n",
"compare1 = wg.add_task(compare, name=\"compare1\", x=\"{{n}}\", y=50)\n",
"while1 = wg.add_task(\"While\", max_iterations=100, conditions=compare1.outputs[\"result\"])\n",
"# Create the tasks in the while loop.\n",
"add2 = wg.add_task(add, name=\"add2\", x=\"{{n}}\", y=1)\n",
"add2.waiting_on.add(\"add1\")\n",
"multiply1 = wg.add_task(multiply, name=\"multiply1\",\n",
"while_zone1 = wg.add_task(\"While\", max_iterations=100, conditions=compare1.outputs[\"result\"])\n",
"while_zone1.waiting_on.add(\"add1\")\n",
"# Create the tasks in the while zone.\n",
"add2 = while_zone1.add_task(add, name=\"add2\", x=\"{{n}}\", y=1)\n",
"multiply1 = while_zone1.add_task(multiply, name=\"multiply1\",\n",
" x=add2.outputs[\"result\"],\n",
" y=2)\n",
"# update the context variable\n",
"multiply1.set_context({\"n\": \"result\"})\n",
"while1.children.add([\"add2\", \"multiply1\"])\n",
"#---------------------------------------------------------------------\n",
"add3 = wg.add_task(add, name=\"add3\", x=1, y=1)\n",
"wg.add_link(multiply1.outputs[\"result\"], add3.inputs[\"x\"])\n",
Expand All @@ -165,17 +172,18 @@
},
{
"cell_type": "code",
"execution_count": 12,
"execution_count": 3,
"id": "9ebf35aa",
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"WorkGraph process created, PK: 117695\n",
"WorkGraph process created, PK: 2557\n",
"Process 2557 finished with state: FINISHED\n",
"State of WorkGraph: FINISHED\n",
"Result of add1 : uuid: 061abd52-84fe-4d4e-b381-c303e4c25e19 (pk: 117741) value: 63\n"
"Result of add1 : uuid: 3b982d3c-3aaf-4c87-826c-fe2172939061 (pk: 2603) value: 63\n"
]
}
],
Expand Down Expand Up @@ -1632,7 +1640,7 @@
],
"metadata": {
"kernelspec": {
"display_name": "Python 3.10.4 ('scinode')",
"display_name": "aiida",
"language": "python",
"name": "python3"
},
Expand All @@ -1647,11 +1655,6 @@
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.0"
},
"vscode": {
"interpreter": {
"hash": "2f450c1ff08798c4974437dd057310afef0de414c25d1fd960ad375311c3f6ff"
}
}
},
"nbformat": 4,
Expand Down
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