Add more test

docs/gallery/autogen/quick_start.py

@@ -357,6 +357,22 @@ def multiply(x, y):
 generate_node_graph(wg.pk)
 
 
+######################################################################
+# One can also set task inputs from an AiiDA process builder directly.
+#
+
+from aiida.calculations.arithmetic.add import ArithmeticAddCalculation
+
+builder = ArithmeticAddCalculation.get_builder()
+builder.code = code
+builder.x = Int(2)
+builder.y = Int(3)
+
+wg = WorkGraph("test_set_inputs_from_builder")
+add1 = wg.add_task(ArithmeticAddCalculation, name="add1")
+add1.set_from_builder(builder)
+
+
 ######################################################################
 # Graph builder
 # -------------

pyproject.toml

@@ -121,7 +121,8 @@ workgraph = "aiida_workgraph.cli.cmd_workgraph:workgraph"
 "workgraph.aiida_bool" = "aiida_workgraph.properties.builtins:PropertyAiiDABool"
 "workgraph.aiida_int_vector" = "aiida_workgraph.properties.builtins:PropertyAiiDAIntVector"
 "workgraph.aiida_float_vector" = "aiida_workgraph.properties.builtins:PropertyAiiDAFloatVector"
-"workgraph.aiida_aiida_dict" = "aiida_workgraph.properties.builtins:PropertyAiiDADict"
+"workgraph.aiida_list" = "aiida_workgraph.properties.builtins:PropertyAiiDAList"
+"workgraph.aiida_dict" = "aiida_workgraph.properties.builtins:PropertyAiiDADict"
 "workgraph.aiida_structuredata" = "aiida_workgraph.properties.builtins:PropertyStructureData"
 
 [project.entry-points."aiida_workgraph.socket"]
@@ -138,6 +139,8 @@ workgraph = "aiida_workgraph.cli.cmd_workgraph:workgraph"
 "workgraph.aiida_bool" = "aiida_workgraph.sockets.builtins:SocketAiiDABool"
 "workgraph.aiida_int_vector" = "aiida_workgraph.sockets.builtins:SocketAiiDAIntVector"
 "workgraph.aiida_float_vector" = "aiida_workgraph.sockets.builtins:SocketAiiDAFloatVector"
+"workgraph.aiida_list" = "aiida_workgraph.sockets.builtins:SocketAiiDAList"
+"workgraph.aiida_dict" = "aiida_workgraph.sockets.builtins:SocketAiiDADict"
 "workgraph.aiida_structuredata" = "aiida_workgraph.sockets.builtins:SocketStructureData"
 
 

src/aiida_workgraph/config.py

@@ -1,6 +1,8 @@
 import json
 from aiida.manage.configuration.settings import AIIDA_CONFIG_FOLDER
 
+WORKGRAPH_EXTRA_KEY = "_workgraph"
+
 
 def load_config() -> dict:
     """Load the configuration from the config file."""

src/aiida_workgraph/decorator.py

@@ -29,6 +29,8 @@
     orm.Float: "workgraph.aiida_float",
     orm.Str: "workgraph.aiida_string",
     orm.Bool: "workgraph.aiida_bool",
+    orm.List: "workgraph.aiida_list",
+    orm.Dict: "workgraph.aiida_dict",
     orm.StructureData: "workgraph.aiida_structuredata",
 }
 

src/aiida_workgraph/engine/workgraph.py

@@ -308,8 +308,9 @@ def setup_ctx_workgraph(self, wgdata: t.Dict[str, t.Any]) -> None:
     def read_wgdata_from_base(self) -> t.Dict[str, t.Any]:
         """Read workgraph data from base.extras."""
         from aiida_workgraph.orm.function_data import PickledLocalFunction
+        from aiida_workgraph.config import WORKGRAPH_EXTRA_KEY
 
-        wgdata = self.node.base.extras.get("_workgraph")
+        wgdata = self.node.base.extras.get(WORKGRAPH_EXTRA_KEY)
         for name, task in wgdata["tasks"].items():
             wgdata["tasks"][name] = deserialize_unsafe(task)
             for _, input in wgdata["tasks"][name]["inputs"].items():

src/aiida_workgraph/properties/builtins.py

@@ -102,6 +102,18 @@ def validate(self, value: any) -> None:
             )
 
 
+class PropertyAiiDAList(TaskProperty):
+    """A new class for List type."""
+
+    identifier: str = "workgraph.aiida_list"
+    allowed_types = (list, orm.List, str, type(None))
+
+    def set_value(self, value: Union[list, orm.List, str] = None) -> None:
+        if isinstance(value, (list)):
+            value = orm.List(list=value)
+        super().set_value(value)
+
+
 class PropertyAiiDADict(TaskProperty):
     """A new class for Dict type."""
 

src/aiida_workgraph/sockets/builtins.py

@@ -71,6 +71,20 @@ class SocketAiiDABool(TaskSocket):
     property_identifier: str = "workgraph.aiida_bool"
 
 
+class SocketAiiDAList(TaskSocket):
+    """AiiDAList socket."""
+
+    identifier: str = "workgraph.aiida_list"
+    property_identifier: str = "workgraph.aiida_list"
+
+
+class SocketAiiDADict(TaskSocket):
+    """AiiDADict socket."""
+
+    identifier: str = "workgraph.aiida_dict"
+    property_identifier: str = "workgraph.aiida_dict"
+
+
 class SocketAiiDAIntVector(TaskSocket):
     """Socket with a AiiDAIntVector property."""
 

src/aiida_workgraph/task.py

@@ -81,14 +81,25 @@ def set_context(self, context: Dict[str, Any]) -> None:
             raise ValueError(msg)
         self.context_mapping.update(context)
 
+    def set_from_builder(self, builder: Any) -> None:
+        """Set the task inputs from a AiiDA ProcessBuilder."""
+        from aiida_workgraph.utils import get_dict_from_builder
+
+        data = get_dict_from_builder(builder)
+        self.set(data)
+
     def set_from_protocol(self, *args: Any, **kwargs: Any) -> None:
         """Set the task inputs from protocol data."""
-        from aiida_workgraph.utils import get_executor, get_dict_from_builder
+        from aiida_workgraph.utils import get_executor
 
         executor = get_executor(self.get_executor())[0]
+        # check if the executor has the get_builder_from_protocol method
+        if not hasattr(executor, "get_builder_from_protocol"):
+            raise AttributeError(
+                f"Executor {executor.__name__} does not have the get_builder_from_protocol method."
+            )
         builder = executor.get_builder_from_protocol(*args, **kwargs)
-        data = get_dict_from_builder(builder)
-        self.set(data)
+        self.set_from_builder(builder)
 
     @classmethod
     def new(

src/aiida_workgraph/utils/__init__.py

@@ -322,10 +322,11 @@ def get_workgraph_data(process: Union[int, orm.Node]) -> Optional[Dict[str, Any]
     """Get the workgraph data from the process node."""
     from aiida.orm.utils.serialize import deserialize_unsafe
     from aiida.orm import load_node
+    from aiida_workgraph.config import WORKGRAPH_EXTRA_KEY
 
     if isinstance(process, int):
         process = load_node(process)
-    wgdata = process.base.extras.get("_workgraph", None)
+    wgdata = process.base.extras.get(WORKGRAPH_EXTRA_KEY, None)
     if wgdata is None:
         return
     for name, task in wgdata["tasks"].items():

src/aiida_workgraph/utils/analysis.py

@@ -3,6 +3,7 @@
 # import datetime
 from aiida.orm import ProcessNode
 from aiida.orm.utils.serialize import serialize, deserialize_unsafe
+from aiida_workgraph.config import WORKGRAPH_EXTRA_KEY
 
 
 class WorkGraphSaver:
@@ -223,7 +224,7 @@ def insert_workgraph_to_db(self) -> None:
         # nodes is a copy of tasks, so we need to pop it out
         self.wgdata["error_handlers"] = serialize(self.wgdata["error_handlers"])
         self.wgdata["context"] = serialize(self.wgdata["context"])
-        self.process.base.extras.set("_workgraph", self.wgdata)
+        self.process.base.extras.set(WORKGRAPH_EXTRA_KEY, self.wgdata)
 
     def save_task_states(self) -> Dict:
         """Get task states."""
@@ -277,7 +278,7 @@ def get_wgdata_from_db(
     ) -> Optional[Dict]:
 
         process = self.process if process is None else process
-        wgdata = process.base.extras.get("_workgraph", None)
+        wgdata = process.base.extras.get(WORKGRAPH_EXTRA_KEY, None)
         if wgdata is None:
             print("No workgraph data found in the process node.")
             return
@@ -318,7 +319,7 @@ def exist_in_db(self) -> bool:
         Returns:
             bool: _description_
         """
-        if self.process.base.extras.get("_workgraph", None) is not None:
+        if self.process.base.extras.get(WORKGRAPH_EXTRA_KEY, None) is not None:
             return True
         return False
 

src/aiida_workgraph/workgraph.py

@@ -362,8 +362,7 @@ def load(cls, pk: int) -> Optional["WorkGraph"]:
         process = aiida.orm.load_node(pk)
         wgdata = get_workgraph_data(process)
         if wgdata is None:
-            print("No workgraph data found in the process node.")
-            return
+            raise ValueError(f"WorkGraph data not found for process {pk}.")
         wg = cls.from_dict(wgdata)
         wg.process = process
         wg.update()

tests/conftest.py

@@ -31,7 +31,10 @@ def add_code(fixture_localhost):
     from aiida.orm import InstalledCode
 
     code = InstalledCode(
-        label="add", computer=fixture_localhost, filepath_executable="/bin/bash"
+        label="add",
+        computer=fixture_localhost,
+        filepath_executable="/bin/bash",
+        default_calc_job_plugin="arithmetic.add",
     )
     code.store()
     return code

tests/test_config.py

@@ -0,0 +1,6 @@
+def test_load_config():
+    from aiida_workgraph.config import load_config
+
+    config = load_config()
+    assert isinstance(config, dict)
+    assert config == {}

tests/test_error_handler.py

@@ -38,6 +38,7 @@ def handle_negative_sum(task: Task):
             }
         },
     )
+    assert len(wg.error_handlers) == 1
     wg.submit(
         inputs={
             "add1": {"code": add_code, "x": orm.Int(1), "y": orm.Int(-2)},

tests/test_socket.py

@@ -19,6 +19,8 @@
         (orm.Str, "abc", "workgraph.aiida_string"),
         (orm.Bool, True, "workgraph.aiida_bool"),
         (orm.Bool, "{{variable}}", "workgraph.aiida_bool"),
+        (orm.List, [1, 2, 3], "workgraph.aiida_list"),
+        (orm.Dict, {"a": 1}, "workgraph.aiida_dict"),
     ),
 )
 def test_type_mapping(data_type, data, identifier) -> None:
@@ -46,10 +48,14 @@ def test_vector_socket() -> None:
         "vector2d",
         property_data={"size": 2, "default": [1, 2]},
     )
-    try:
+    assert t.inputs["vector2d"].property.get_metadata() == {
+        "size": 2,
+        "default": [1, 2],
+    }
+    with pytest.raises(ValueError, match="Invalid size: Expected 2, got 3 instead."):
         t.inputs["vector2d"].value = [1, 2, 3]
-    except Exception as e:
-        assert "Invalid size: Expected 2, got 3 instead." in str(e)
+    with pytest.raises(ValueError, match="Invalid item type: Expected "):
+        t.inputs["vector2d"].value = [1.1, 2.2]
 
 
 def test_aiida_data_socket() -> None:

tests/test_tasks.py

@@ -87,3 +87,24 @@ def test_set_inputs(decorated_add: Callable) -> None:
         ]
         is False
     )
+
+
+def test_set_inputs_from_builder(add_code) -> None:
+    """Test setting inputs of a task from a builder function."""
+    from aiida.calculations.arithmetic.add import ArithmeticAddCalculation
+
+    wg = WorkGraph(name="test_set_inputs_from_builder")
+    add1 = wg.add_task(ArithmeticAddCalculation, "add1")
+    # create the builder
+    builder = add_code.get_builder()
+    builder.x = 1
+    builder.y = 2
+    add1.set_from_builder(builder)
+    assert add1.inputs["x"].value == 1
+    assert add1.inputs["y"].value == 2
+    assert add1.inputs["code"].value == add_code
+    with pytest.raises(
+        AttributeError,
+        match=f"Executor {ArithmeticAddCalculation.__name__} does not have the get_builder_from_protocol method.",
+    ):
+        add1.set_from_protocol(code=add_code, protocol="fast")

tests/test_workgraph.py

@@ -28,8 +28,29 @@ def test_add_task():
     assert len(wg.links) == 1
 
 
+def test_show_state(wg_calcfunction):
+    from io import StringIO
+    import sys
+
+    # Redirect stdout to capture prints
+    captured_output = StringIO()
+    sys.stdout = captured_output
+    # Call the method
+    wg_calcfunction.name = "test_show_state"
+    wg_calcfunction.show()
+    # Reset stdout
+    sys.stdout = sys.__stdout__
+    # Check the output
+    output = captured_output.getvalue()
+    assert "WorkGraph: test_show_state, PK: None, State: CREATED" in output
+    assert "sumdiff1" in output
+    assert "PLANNED" in output
+
+
 def test_save_load(wg_calcfunction):
     """Save the workgraph"""
+    from aiida_workgraph.config import WORKGRAPH_EXTRA_KEY
+
     wg = wg_calcfunction
     wg.name = "test_save_load"
     wg.save()
@@ -38,6 +59,12 @@ def test_save_load(wg_calcfunction):
     assert wg.process.label == "test_save_load"
     wg2 = WorkGraph.load(wg.process.pk)
     assert len(wg.tasks) == len(wg2.tasks)
+    # remove the extra
+    wg.process.base.extras.delete(WORKGRAPH_EXTRA_KEY)
+    with pytest.raises(
+        ValueError, match=f"WorkGraph data not found for process {wg.process.pk}."
+    ):
+        WorkGraph.load(wg.process.pk)
 
 
 def test_organize_nested_inputs():
@@ -86,7 +113,7 @@ def test_reset_message(wg_calcjob):
     assert "Action: reset. {'add2'}" in report
 
 
-def test_restart(wg_calcfunction):
+def test_restart_and_reset(wg_calcfunction):
     """Restart from a finished workgraph.
     Load the workgraph, modify the task, and restart the workgraph.
     Only the modified node and its child tasks will be rerun."""
@@ -109,6 +136,10 @@ def test_restart(wg_calcfunction):
     assert wg1.tasks["sumdiff2"].node.pk != wg.tasks["sumdiff2"].pk
     assert wg1.tasks["sumdiff3"].node.pk != wg.tasks["sumdiff3"].pk
     assert wg1.tasks["sumdiff3"].node.outputs.sum == 19
+    wg1.reset()
+    assert wg1.process is None
+    assert wg1.tasks["sumdiff3"].process is None
+    assert wg1.tasks["sumdiff3"].state == "PLANNED"
 
 
 def test_extend_workgraph(decorated_add_multiply_group):

tests/widget/test_widget.py

@@ -14,6 +14,8 @@ def test_workgraph_widget(wg_calcfunction):
     # to_html
     data = wg.to_html()
     assert isinstance(data, IFrame)
+    # check _repr_mimebundle_ is working
+    data = wg._repr_mimebundle_()
 
 
 def test_workgraph_task(wg_calcfunction):
@@ -26,3 +28,5 @@ def test_workgraph_task(wg_calcfunction):
     # to html
     data = wg.tasks["sumdiff2"].to_html()
     assert isinstance(data, IFrame)
+    # check _repr_mimebundle_ is working
+    data = wg.tasks["sumdiff2"]._repr_mimebundle_()