use PythonJob explicitly (#132)

* use `PythonJob` explicitly
* drop `run_remotely`

Author: superstar54

aiida_workgraph/collection.py

@@ -13,7 +13,6 @@ def new(
         identifier: Union[Callable, str],
         name: Optional[str] = None,
         uuid: Optional[str] = None,
-        run_remotely: Optional[bool] = False,
         **kwargs: Any
     ) -> Any:
         from aiida_workgraph.decorator import (
@@ -25,15 +24,8 @@ def new(
         # build the task on the fly if the identifier is a callable
         if callable(identifier):
             identifier = build_task_from_callable(identifier)
-            if run_remotely:
-                if identifier.node.node_type.upper() == "GRAPH_BUILDER":
-                    raise ValueError(
-                        "GraphBuilder task cannot be run remotely. Please set run_remotely=False."
-                    )
-                # this is a PythonJob
-                identifier, _ = build_pythonjob_task(identifier)
             return super().new(identifier, name, uuid, **kwargs)
-        if isinstance(identifier, str) and identifier.upper() == "PythonJob":
+        if isinstance(identifier, str) and identifier.upper() == "PYTHONJOB":
             identifier, _ = build_pythonjob_task(kwargs.pop("function"))
             return super().new(identifier, name, uuid, **kwargs)
         if isinstance(identifier, str) and identifier.upper() == "SHELLJOB":

aiida_workgraph/decorator.py

@@ -260,6 +260,13 @@ def build_pythonjob_task(func: Callable) -> Task:
     from aiida_workgraph.calculations.python import PythonJob
     from copy import deepcopy
 
+    # if the function is not a task, build a task from the function
+    if not hasattr(func, "node"):
+        TaskDecoratorCollection.decorator_task()(func)
+    if func.node.node_type.upper() == "GRAPH_BUILDER":
+        raise ValueError(
+            "GraphBuilder task cannot be run remotely. Please remove 'PythonJob'."
+        )
     tdata = {"executor": PythonJob, "task_type": "CALCJOB"}
     _, tdata_py = build_task_from_AiiDA(tdata)
     tdata = deepcopy(func.tdata)

docs/source/blog/aiida_python.ipynb

@@ -104,8 +104,8 @@
       ],
       "source": [
         "wg = WorkGraph(\"atomization_energy\")\n",
-        "pw_atom = wg.tasks.new(emt, name=\"emt_atom\", run_remotely=True)\n",
-        "pw_mol = wg.tasks.new(emt, name=\"emt_mol\", run_remotely=True)\n",
+        "pw_atom = wg.tasks.new(\"PythonJob\", function=emt, name=\"emt_atom\")\n",
+        "pw_mol = wg.tasks.new(\"PythonJob\", function=emt, name=\"emt_mol\")\n",
         "# create the task to calculate the atomization energy\n",
         "wg.tasks.new(\"PythonJob\", function=atomization_energy, name=\"atomization_energy\",\n",
         "             energy_atom=pw_atom.outputs[\"result\"],\n",
@@ -272,10 +272,9 @@
         "    return x*y + z\n",
         "\n",
         "wg = WorkGraph(\"PythonJob_parent_folder\")\n",
-        "wg.tasks.new(add, name=\"add\", run_remotely=True)\n",
-        "wg.tasks.new(multiply, name=\"multiply\",\n",
+        "wg.tasks.new(\"PythonJob\", function=add, name=\"add\")\n",
+        "wg.tasks.new(\"PythonJob\", function=multiply, name=\"multiply\",\n",
         "             parent_folder=wg.tasks[\"add\"].outputs[\"remote_folder\"],\n",
-        "             run_remotely=True,\n",
         "             )\n",
         "\n",
         "wg.to_html()"
@@ -325,7 +324,7 @@
       "name": "python",
       "nbconvert_exporter": "python",
       "pygments_lexer": "ipython3",
-      "version": "3.11.0"
+      "version": "3.1.-1"
     },
     "vscode": {
       "interpreter": {

docs/source/built-in/html/PythonJob_parent_folder.html

@@ -59,7 +59,7 @@
         const { RenderUtils } = ReteRenderUtils;
         const styled = window.styled;
 
-        const workgraphData = {"name": "PythonJob_parent_folder", "uuid": "33cac690-3b79-11ef-a514-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "33cd3fba-3b79-11ef-a514-906584de3e5b", "node_uuid": "33cd37a4-3b79-11ef-a514-906584de3e5b", "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": "General", "uuid": "33cd40fa-3b79-11ef-a514-906584de3e5b", "node_uuid": "33cd37a4-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "remote_folder"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "33cfb5b0-3b79-11ef-a514-906584de3e5b", "node_uuid": "33cfb056-3b79-11ef-a514-906584de3e5b", "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": "General", "uuid": "33cfb678-3b79-11ef-a514-906584de3e5b", "node_uuid": "33cfb056-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parent_folder"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "remote_folder", "from_node": "add", "from_socket_uuid": "33cd6134-3b79-11ef-a514-906584de3e5b", "to_socket": "parent_folder", "to_node": "multiply", "state": false}]}
+        const workgraphData = {"name": "PythonJob_parent_folder", "uuid": "064dfe3a-3cf0-11ef-a650-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "06510512-3cf0-11ef-a650-906584de3e5b", "node_uuid": "0650d628-3cf0-11ef-a650-906584de3e5b", "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": "General", "uuid": "06510648-3cf0-11ef-a650-906584de3e5b", "node_uuid": "0650d628-3cf0-11ef-a650-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}], "outputs": [{"name": "remote_folder"}], "position": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "0653a83a-3cf0-11ef-a650-906584de3e5b", "node_uuid": "0653a2d6-3cf0-11ef-a650-906584de3e5b", "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": "General", "uuid": "0653a916-3cf0-11ef-a650-906584de3e5b", "node_uuid": "0653a2d6-3cf0-11ef-a650-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "parent_folder"}], "outputs": [], "position": [60, 60]}}, "links": [{"from_socket": "remote_folder", "from_node": "add", "from_socket_uuid": "06512132-3cf0-11ef-a650-906584de3e5b", "to_socket": "parent_folder", "to_node": "multiply", "state": false}]}
 
         // Define Schemes to use in vanilla JS
         const Schemes = {

docs/source/built-in/html/PythonJob_shell_command.html

@@ -59,7 +59,7 @@
         const { RenderUtils } = ReteRenderUtils;
         const styled = window.styled;
 
-        const workgraphData = {"name": "PythonJob_shell_command", "uuid": "47bd7346-3b79-11ef-a514-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "47bff27e-3b79-11ef-a514-906584de3e5b", "node_uuid": "47bfec8e-3b79-11ef-a514-906584de3e5b", "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": "General", "uuid": "47bff364-3b79-11ef-a514-906584de3e5b", "node_uuid": "47bfec8e-3b79-11ef-a514-906584de3e5b", "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": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "47c1fbdc-3b79-11ef-a514-906584de3e5b", "node_uuid": "47c1f70e-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "47c012ea-3b79-11ef-a514-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "47c1fca4-3b79-11ef-a514-906584de3e5b", "node_uuid": "47c1f70e-3b79-11ef-a514-906584de3e5b", "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": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "47c012ea-3b79-11ef-a514-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]}
+        const workgraphData = {"name": "PythonJob_shell_command", "uuid": "1984ae4c-3cee-11ef-8178-906584de3e5b", "state": "CREATED", "nodes": {"add": {"label": "add", "inputs": [{"name": "x", "identifier": "General", "uuid": "1986e932-3cee-11ef-8178-906584de3e5b", "node_uuid": "1986e3ba-3cee-11ef-8178-906584de3e5b", "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": "General", "uuid": "1986ea22-3cee-11ef-8178-906584de3e5b", "node_uuid": "1986e3ba-3cee-11ef-8178-906584de3e5b", "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": [30, 30]}, "multiply": {"label": "multiply", "inputs": [{"name": "x", "identifier": "General", "uuid": "198912b6-3cee-11ef-8178-906584de3e5b", "node_uuid": "19890dfc-3cee-11ef-8178-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "add", "from_socket": "result", "from_socket_uuid": "1987080e-3cee-11ef-8178-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "y", "identifier": "General", "uuid": "19891374-3cee-11ef-8178-906584de3e5b", "node_uuid": "19890dfc-3cee-11ef-8178-906584de3e5b", "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": [60, 60]}}, "links": [{"from_socket": "result", "from_node": "add", "from_socket_uuid": "1987080e-3cee-11ef-8178-906584de3e5b", "to_socket": "x", "to_node": "multiply", "state": false}]}
 
         // Define Schemes to use in vanilla JS
         const Schemes = {

docs/source/built-in/html/atomization_energy.html

@@ -59,7 +59,7 @@
         const { RenderUtils } = ReteRenderUtils;
         const styled = window.styled;
 
-        const workgraphData = {"name": "atomization_energy", "uuid": "3e35451a-3b79-11ef-a514-906584de3e5b", "state": "CREATED", "nodes": {"emt_atom": {"label": "emt_atom", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "3e38dcd4-3b79-11ef-a514-906584de3e5b", "node_uuid": "3e38d5d6-3b79-11ef-a514-906584de3e5b", "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": [30, 30]}, "emt_mol": {"label": "emt_mol", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "3e3d5980-3b79-11ef-a514-906584de3e5b", "node_uuid": "3e3d5016-3b79-11ef-a514-906584de3e5b", "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]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "mol", "identifier": "General", "uuid": "3e40541e-3b79-11ef-a514-906584de3e5b", "node_uuid": "3e404f00-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_molecule", "identifier": "General", "uuid": "3e4054dc-3b79-11ef-a514-906584de3e5b", "node_uuid": "3e404f00-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_mol", "from_socket": "result", "from_socket_uuid": "3e3d85f4-3b79-11ef-a514-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom", "identifier": "General", "uuid": "3e405540-3b79-11ef-a514-906584de3e5b", "node_uuid": "3e404f00-3b79-11ef-a514-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_atom", "from_socket": "result", "from_socket_uuid": "3e38f8fe-3b79-11ef-a514-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom"}, {"name": "energy_molecule"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "result", "from_node": "emt_atom", "from_socket_uuid": "3e38f8fe-3b79-11ef-a514-906584de3e5b", "to_socket": "energy_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "result", "from_node": "emt_mol", "from_socket_uuid": "3e3d85f4-3b79-11ef-a514-906584de3e5b", "to_socket": "energy_molecule", "to_node": "atomization_energy", "state": false}]}
+        const workgraphData = {"name": "atomization_energy", "uuid": "127e0556-3cf0-11ef-a650-906584de3e5b", "state": "CREATED", "nodes": {"emt_atom": {"label": "emt_atom", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "1280368c-3cf0-11ef-a650-906584de3e5b", "node_uuid": "12802fc0-3cf0-11ef-a650-906584de3e5b", "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": [30, 30]}, "emt_mol": {"label": "emt_mol", "inputs": [{"name": "atoms", "identifier": "General", "uuid": "1282706e-3cf0-11ef-a650-906584de3e5b", "node_uuid": "12826b1e-3cf0-11ef-a650-906584de3e5b", "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]}, "atomization_energy": {"label": "atomization_energy", "inputs": [{"name": "mol", "identifier": "General", "uuid": "12858bf0-3cf0-11ef-a650-906584de3e5b", "node_uuid": "1285843e-3cf0-11ef-a650-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_molecule", "identifier": "General", "uuid": "12858d1c-3cf0-11ef-a650-906584de3e5b", "node_uuid": "1285843e-3cf0-11ef-a650-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_mol", "from_socket": "result", "from_socket_uuid": "128288b0-3cf0-11ef-a650-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom", "identifier": "General", "uuid": "12858df8-3cf0-11ef-a650-906584de3e5b", "node_uuid": "1285843e-3cf0-11ef-a650-906584de3e5b", "type": "INPUT", "link_limit": 1, "links": [{"from_node": "emt_atom", "from_socket": "result", "from_socket_uuid": "1280557c-3cf0-11ef-a650-906584de3e5b"}], "serialize": {"path": "node_graph.serializer", "name": "serialize_pickle"}, "deserialize": {"path": "node_graph.serializer", "name": "deserialize_pickle"}}, {"name": "energy_atom"}, {"name": "energy_molecule"}], "outputs": [], "position": [90, 90]}}, "links": [{"from_socket": "result", "from_node": "emt_atom", "from_socket_uuid": "1280557c-3cf0-11ef-a650-906584de3e5b", "to_socket": "energy_atom", "to_node": "atomization_energy", "state": false}, {"from_socket": "result", "from_node": "emt_mol", "from_socket_uuid": "128288b0-3cf0-11ef-a650-906584de3e5b", "to_socket": "energy_molecule", "to_node": "atomization_energy", "state": false}]}
 
         // Define Schemes to use in vanilla JS
         const Schemes = {