aiida-pythonjob 0.4.4__tar.gz → 0.4.6__tar.gz

{aiida_pythonjob-0.4.4/src/aiida_pythonjob.egg-info → aiida_pythonjob-0.4.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: aiida-pythonjob
-Version: 0.4.4
+Version: 0.4.6
 Summary: Run Python functions on a remote computer.
 Author-email: Xing Wang <xingwang1991@gmail.com>
 License: MIT License
@@ -38,7 +38,7 @@ Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: aiida-core<3,>=2.7.1
 Requires-Dist: ase
-Requires-Dist: node-graph>=0.3.9
+Requires-Dist: node-graph~=0.4.0
 Provides-Extra: test
 Requires-Dist: pgtest>=1.3.1,~=1.3; extra == "test"
 Requires-Dist: coverage~=7.0; extra == "test"

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/pyproject.toml

@@ -22,7 +22,7 @@ requires-python = ">=3.9"
 dependencies = [
     "aiida-core>=2.7.1,<3",
     "ase",
-    "node-graph>=0.3.9",
+    "node-graph~=0.4.0",
 ]
 
 [project.optional-dependencies]

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/src/aiida_pythonjob/__init__.py

@@ -1,6 +1,6 @@
 """AiiDA plugin that run Python function on remote computers."""
 
-__version__ = "0.4.4"
+__version__ = "0.4.6"
 
 from node_graph import socket_spec as spec
 

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/src/aiida_pythonjob/launch.py

@@ -22,8 +22,8 @@ def _unwrap_callable(func: Any) -> Callable[..., Any] | None:
     """
     if func is None:
         return None
-    if isinstance(func, BaseHandle) and hasattr(func, "_func"):
-        return func._func
+    if isinstance(func, BaseHandle) and hasattr(func, "_callable"):
+        return func._callable
     if getattr(func, "is_process_function", False):
         # aiida process_function wrapper (e.g., calcfunction/workfunction)
         return func.func

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/src/aiida_pythonjob/parsers/utils.py

@@ -44,8 +44,7 @@ def parse_outputs(
     spec = _ensure_spec(output_spec)
 
     fields = spec.fields or {}
-    is_dyn = bool(spec.dynamic)
-    item_spec = spec.item if is_dyn else None
+    is_dyn = spec.meta.dynamic
 
     if already_serialized(results):
         return {"result": results}, None
@@ -105,14 +104,13 @@ def parse_outputs(
                     return None, exit_codes.ERROR_MISSING_OUTPUT
         # dynamic items
         if is_dyn:
-            if item_spec is None:
-                logger.warning("Outputs marked dynamic but missing 'item' schema; treating as ANY.")
-            for name, value in remaining.items():
-                outs[name] = serialize_ports(
-                    value,
-                    item_spec or SocketSpec(identifier="node_graph.any"),
+            outs.update(
+                serialize_ports(
+                    remaining,
+                    spec or SocketSpec(identifier="node_graph.any"),
                     serializers=serializers,
                 )
+            )
             return outs, None
         # not dynamic -> leftovers are unexpected (warn but continue)
         if remaining:

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/src/aiida_pythonjob/utils.py

@@ -16,6 +16,7 @@ from typing import (
 
 from aiida.common.exceptions import NotExistent
 from aiida.orm import Computer, InstalledCode, Str, User, load_code, load_computer
+from node_graph.socket_meta import SocketMeta
 from node_graph.socket_spec import SocketSpec
 
 from aiida_pythonjob.data.serializer import general_serializer
@@ -298,10 +299,6 @@ def serialize_ports(
 
         out: Dict[str, Any] = {}
         fields = spec.fields or {}
-        is_dyn = bool(spec.dynamic)
-        item_spec = spec.item if is_dyn else None
-        allow_extra = _has_var_kwargs(spec)
-        catch_schema = item_spec or SocketSpec(identifier="node_graph.any")
 
         for key, value in python_data.items():
             if key in fields:
@@ -313,10 +310,15 @@ def serialize_ports(
                     out[key] = serialize_ports(value, child_spec, serializers=serializers)
                 else:
                     out[key] = general_serializer(value, serializers=serializers, store=False)
-            elif (is_dyn and item_spec is not None) or allow_extra:
-                schema = item_spec if (is_dyn and item_spec is not None) else catch_schema
-                if schema.is_namespace():
-                    out[key] = serialize_ports(value, schema, serializers=serializers)
+            elif spec.meta.dynamic:
+                if spec.item is None:
+                    if isinstance(value, dict):
+                        item = SocketSpec(identifier="node_graph.namespace", meta=SocketMeta(dynamic=True))
+                        out[key] = serialize_ports(value, item, serializers=serializers)
+                    else:
+                        out[key] = general_serializer(value, serializers=serializers, store=False)
+                elif spec.item.is_namespace():
+                    out[key] = serialize_ports(value, spec.item, serializers=serializers)
                 else:
                     out[key] = general_serializer(value, serializers=serializers, store=False)
             else:

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6/src/aiida_pythonjob.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: aiida-pythonjob
-Version: 0.4.4
+Version: 0.4.6
 Summary: Run Python functions on a remote computer.
 Author-email: Xing Wang <xingwang1991@gmail.com>
 License: MIT License
@@ -38,7 +38,7 @@ Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: aiida-core<3,>=2.7.1
 Requires-Dist: ase
-Requires-Dist: node-graph>=0.3.9
+Requires-Dist: node-graph~=0.4.0
 Provides-Extra: test
 Requires-Dist: pgtest>=1.3.1,~=1.3; extra == "test"
 Requires-Dist: coverage~=7.0; extra == "test"

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/src/aiida_pythonjob.egg-info/requires.txt

@@ -1,6 +1,6 @@
 aiida-core<3,>=2.7.1
 ase
-node-graph>=0.3.9
+node-graph~=0.4.0
 
 [docs]
 sphinx_rtd_theme

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/tests/test_parser.py

@@ -10,7 +10,7 @@ import pytest
 from aiida import orm
 from aiida.cmdline.utils.common import get_workchain_report
 from aiida.common.links import LinkType
-from node_graph.socket_spec import namespace
+from node_graph.socket_spec import dynamic, namespace
 
 from aiida_pythonjob.data.deserializer import all_deserializers
 from aiida_pythonjob.data.serializer import all_serializers
@@ -136,6 +136,27 @@ def test_no_output_file(fixture_localhost):
     assert exit_code == parser.exit_codes.ERROR_READING_OUTPUT_FILE
 
 
+def test_dynamic_spec(fixture_localhost):
+    # Test with dynamic spec without item
+    result = {"a": 1, "b": 2, "nested": {"c": 3}}
+    spec_data = {"outputs_spec": dynamic().to_dict()}
+    parser = create_parser(result, spec_data)
+    exit_code = parser.parse()
+    assert exit_code is None
+    assert parser.outputs["a"] == 1
+    assert parser.outputs["b"] == 2
+    assert isinstance(parser.outputs["nested"], dict)
+    assert parser.outputs["nested"]["c"] == 3
+    # Test with dynamic spec with Any item
+    spec_data = {"outputs_spec": dynamic(Any).to_dict()}
+    parser = create_parser(result, spec_data)
+    exit_code = parser.parse()
+    assert exit_code is None
+    assert parser.outputs["a"] == 1
+    assert parser.outputs["b"] == 2
+    assert isinstance(parser.outputs["nested"], orm.Dict)
+
+
 @pytest.mark.parametrize(
     "error_type, status",
     [

{aiida_pythonjob-0.4.4 → aiida_pythonjob-0.4.6}/tests/test_pyfunction.py

@@ -258,7 +258,7 @@ def test_top_level_outputs_dynamic():
 def test_dynamic_rows():
     """Test function with dynamic rows."""
 
-    row = spec.namespace(sum=any, product=any)
+    row = spec.namespace(sum=any, product=spec.dynamic())
 
     @pyfunction(outputs=spec.dynamic(row, sum=int))
     def test_dynamic_rows(data: spec.dynamic(row, sum=int)):
@@ -267,9 +267,9 @@ def test_dynamic_rows():
     result, node = run_get_node(
         test_dynamic_rows,
         data={
-            "data_0": {"sum": 0, "product": 0},
-            "data_1": {"sum": 1, "product": 2},
-            "data_2": {"sum": 2, "product": 4},
+            "data_0": {"sum": 0, "product": {"a": 0}},
+            "data_1": {"sum": 1, "product": {"a": 2, "b": {"c": 3}}},
+            "data_2": {"sum": 2, "product": {"a": 4}},
             "sum": 1,
         },
     )
@@ -277,9 +277,13 @@ def test_dynamic_rows():
     # inputs should be serialized as dynamic rows
     assert node.inputs.function_inputs.data.sum.value == 1
     assert node.inputs.function_inputs.data.data_0.sum.value == 0
+    assert node.inputs.function_inputs.data.data_1.product.a.value == 2
+    assert node.inputs.function_inputs.data.data_1.product.b.c.value == 3
     # outputs should be serialized as dynamic rows
     assert node.outputs.sum.value == 1
     assert node.outputs.data_0.sum.value == 0
+    assert node.outputs.data_1.product.a.value == 2
+    assert node.outputs.data_1.product.b.c.value == 3
 
 
 def test_only_data_with_value():