aiida-pythonjob 0.4.3__tar.gz → 0.4.4__tar.gz

{aiida_pythonjob-0.4.3/src/aiida_pythonjob.egg-info → aiida_pythonjob-0.4.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: aiida-pythonjob
-Version: 0.4.3
+Version: 0.4.4
 Summary: Run Python functions on a remote computer.
 Author-email: Xing Wang <xingwang1991@gmail.com>
 License: MIT License

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/pyproject.toml

@@ -55,17 +55,6 @@ Source = "https://github.com/aiidateam/aiida-pythonjob"
 "pythonjob.ase.atoms.Atoms" = "aiida_pythonjob.data.atoms:AtomsData"
 "pythonjob.builtins.NoneType" = "aiida_pythonjob.data.common_data:NoneData"
 "pythonjob.datetime.datetime" = "aiida_pythonjob.data.common_data:DateTimeData"
-"pythonjob.builtins.int" = "aiida.orm.nodes.data.int:Int"
-"pythonjob.builtins.float" = "aiida.orm.nodes.data.float:Float"
-"pythonjob.builtins.str" = "aiida.orm.nodes.data.str:Str"
-"pythonjob.builtins.bool" = "aiida.orm.nodes.data.bool:Bool"
-"pythonjob.builtins.list" = "aiida.orm.nodes.data.list:List"
-"pythonjob.builtins.dict" = "aiida.orm.nodes.data.dict:Dict"
-"pythonjob.numpy.float32" = "aiida.orm.nodes.data.float:Float"
-"pythonjob.numpy.float64" = "aiida.orm.nodes.data.float:Float"
-"pythonjob.numpy.int64" = "aiida.orm.nodes.data.int:Int"
-"pythonjob.numpy.bool_" = "aiida.orm.nodes.data.bool:Bool"
-"pythonjob.numpy.ndarray" = "aiida.orm.nodes.data.array.array.ArrayData"
 
 [project.entry-points."aiida.calculations"]
 "pythonjob.pythonjob" = "aiida_pythonjob.calculations.pythonjob:PythonJob"

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/src/aiida_pythonjob/__init__.py

@@ -1,6 +1,6 @@
 """AiiDA plugin that run Python function on remote computers."""
 
-__version__ = "0.4.3"
+__version__ = "0.4.4"
 
 from node_graph import socket_spec as spec
 

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/src/aiida_pythonjob/calculations/pythonjob.py

@@ -157,10 +157,6 @@ class PythonJob(FunctionProcessMixin, CalcJob):
         if "source_code" in self.inputs.function_data:
             self.node.base.attributes.set(self._SOURCE_CODE_KEY, self.inputs.function_data.source_code)
 
-    def on_create(self) -> None:
-        super().on_create()
-        self.node.label = self._build_process_label()
-
     def _gather_parent_transfers(self) -> tuple[list[tuple], list[tuple]]:
         """Build remote/local copy lists for the optional ``parent_folder``.
 

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/src/aiida_pythonjob/data/serializer.py

@@ -11,6 +11,20 @@ from aiida_pythonjob.data.jsonable_data import JsonableData
 
 from .utils import import_from_path
 
+builtin_serializers = {
+    "builtins.int": "aiida.orm.nodes.data.int.Int",
+    "builtins.float": "aiida.orm.nodes.data.float.Float",
+    "builtins.str": "aiida.orm.nodes.data.str.Str",
+    "builtins.bool": "aiida.orm.nodes.data.bool.Bool",
+    "builtins.list": "aiida.orm.nodes.data.list.List",
+    "builtins.dict": "aiida.orm.nodes.data.dict.Dict",
+    "numpy.float32": "aiida.orm.nodes.data.float.Float",
+    "numpy.float64": "aiida.orm.nodes.data.float.Float",
+    "numpy.int64": "aiida.orm.nodes.data.int.Int",
+    "numpy.bool_": "aiida.orm.nodes.data.bool.Bool",
+    "numpy.ndarray": "aiida.orm.nodes.data.array.array.ArrayData",
+}
+
 
 def atoms_to_structure_data(structure):
     return orm.StructureData(ase=structure)
@@ -51,7 +65,7 @@ def get_serializers() -> dict:
     # import time
 
     # ts = time.time()
-    all_serializers = {}
+    all_serializers = builtin_serializers.copy()
     custom_serializers = config.get("serializers", {})
     eps = get_serializers_from_entry_points()
     # check if there are duplicates
@@ -85,13 +99,6 @@ def serialize_to_aiida_nodes(inputs: dict, serializers: dict | None = None) -> d
     return new_inputs
 
 
-def clean_dict_key(data):
-    """Replace "." with "__dot__" in the keys of a dictionary."""
-    if isinstance(data, dict):
-        return {k.replace(".", "__dot__"): clean_dict_key(v) for k, v in data.items()}
-    return data
-
-
 def general_serializer(
     data: Any,
     serializers: dict | None = None,

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/src/aiida_pythonjob/utils.py

@@ -18,7 +18,6 @@ from aiida.common.exceptions import NotExistent
 from aiida.orm import Computer, InstalledCode, Str, User, load_code, load_computer
 from node_graph.socket_spec import SocketSpec
 
-from aiida_pythonjob.data.deserializer import deserialize_to_raw_python_data
 from aiida_pythonjob.data.serializer import general_serializer
 
 
@@ -326,49 +325,3 @@ def serialize_ports(
 
     # Leaf
     return general_serializer(python_data, serializers=serializers, store=False)
-
-
-def deserialize_ports(
-    serialized_data: Any,
-    port_schema: SocketSpec | Dict[str, Any],
-    deserializers: Optional[Dict[str, str]] = None,
-) -> Any:
-    """Deserialize AiiDA Data to raw Python following a SocketSpec schema.
-
-    Respects ``var_kwargs`` by accepting arbitrary keys and using ``item`` if set,
-    otherwise treating items as ANY.
-    """
-    spec = _ensure_spec(port_schema)
-
-    # Namespace
-    if spec.is_namespace():
-        name = getattr(spec.meta, "help", None) or "<namespace>"
-        if not isinstance(serialized_data, dict):
-            raise ValueError(f"Expected dict for namespace '{name}', got {type(serialized_data)}")
-
-        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 serialized_data.items():
-            if key in fields:
-                child_spec = fields[key]
-                if child_spec.is_namespace():
-                    out[key] = deserialize_ports(value, child_spec, deserializers=deserializers)
-                else:
-                    out[key] = deserialize_to_raw_python_data(value, deserializers=deserializers)
-            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] = deserialize_ports(value, schema, deserializers=deserializers)
-                else:
-                    out[key] = deserialize_to_raw_python_data(value, deserializers=deserializers)
-            else:
-                raise ValueError(f"Unexpected key '{key}' for namespace '{name}' (not dynamic).")
-        return out
-
-    # Leaf
-    return deserialize_to_raw_python_data(serialized_data, deserializers=deserializers)

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4/src/aiida_pythonjob.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: aiida-pythonjob
-Version: 0.4.3
+Version: 0.4.4
 Summary: Run Python functions on a remote computer.
 Author-email: Xing Wang <xingwang1991@gmail.com>
 License: MIT License

aiida_pythonjob-0.4.4/src/aiida_pythonjob.egg-info/entry_points.txt

@@ -0,0 +1,11 @@
+[aiida.calculations]
+pythonjob.pythonjob = aiida_pythonjob.calculations.pythonjob:PythonJob
+
+[aiida.data]
+pythonjob.ase.atoms.Atoms = aiida_pythonjob.data.atoms:AtomsData
+pythonjob.builtins.NoneType = aiida_pythonjob.data.common_data:NoneData
+pythonjob.datetime.datetime = aiida_pythonjob.data.common_data:DateTimeData
+pythonjob.jsonable_data = aiida_pythonjob.data.jsonable_data:JsonableData
+
+[aiida.parsers]
+pythonjob.pythonjob = aiida_pythonjob.parsers.pythonjob:PythonJobParser

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/tests/test_entry_points.py

@@ -26,6 +26,7 @@ def create_mock_entry_points(entry_point_list):
 def test_get_serializers(mock_entry_points):
     # Mock the configuration
     from aiida_pythonjob.config import config
+    from aiida_pythonjob.data.serializer import builtin_serializers
 
     config["serializers"] = {}
     # Mock entry points
@@ -47,6 +48,7 @@ def test_get_serializers(mock_entry_points):
     }
     result = get_serializers()
     # Assert results
-    expected = {"abc.Abc": "xyz.abc.AbcData", "abc.Bcd": "xyz.abc.BcdData", "abc.Cde": "another_xyz.abc.CdeData"}
+    expected = builtin_serializers.copy()
+    expected.update({"abc.Abc": "xyz.abc.AbcData", "abc.Bcd": "xyz.abc.BcdData", "abc.Cde": "another_xyz.abc.CdeData"})
     print("result", result)
     assert result == expected

{aiida_pythonjob-0.4.3 → aiida_pythonjob-0.4.4}/tests/test_pyfunction.py

@@ -1,6 +1,6 @@
 import pytest
 from aiida import orm
-from aiida.engine import run_get_node
+from aiida.engine import run_get_node, run_get_pk
 from node_graph import socket_spec as spec
 
 from aiida_pythonjob import PyFunction, prepare_pyfunction_inputs, pyfunction
@@ -20,6 +20,15 @@ def test_function_default_outputs(fixture_localhost):
     assert node.process_label == "add"
 
 
+def test_run_get_pk(fixture_localhost):
+    """Test decorator."""
+
+    result, pk = run_get_pk(add, x=1, y=2)
+
+    assert result.value == 3
+    assert isinstance(pk, int)
+
+
 def test_function_none_outputs(fixture_localhost):
     @pyfunction()
     def add(x, y):

aiida_pythonjob-0.4.3/src/aiida_pythonjob.egg-info/entry_points.txt

@@ -1,22 +0,0 @@
-[aiida.calculations]
-pythonjob.pythonjob = aiida_pythonjob.calculations.pythonjob:PythonJob
-
-[aiida.data]
-pythonjob.ase.atoms.Atoms = aiida_pythonjob.data.atoms:AtomsData
-pythonjob.builtins.NoneType = aiida_pythonjob.data.common_data:NoneData
-pythonjob.builtins.bool = aiida.orm.nodes.data.bool:Bool
-pythonjob.builtins.dict = aiida.orm.nodes.data.dict:Dict
-pythonjob.builtins.float = aiida.orm.nodes.data.float:Float
-pythonjob.builtins.int = aiida.orm.nodes.data.int:Int
-pythonjob.builtins.list = aiida.orm.nodes.data.list:List
-pythonjob.builtins.str = aiida.orm.nodes.data.str:Str
-pythonjob.datetime.datetime = aiida_pythonjob.data.common_data:DateTimeData
-pythonjob.jsonable_data = aiida_pythonjob.data.jsonable_data:JsonableData
-pythonjob.numpy.bool_ = aiida.orm.nodes.data.bool:Bool
-pythonjob.numpy.float32 = aiida.orm.nodes.data.float:Float
-pythonjob.numpy.float64 = aiida.orm.nodes.data.float:Float
-pythonjob.numpy.int64 = aiida.orm.nodes.data.int:Int
-pythonjob.numpy.ndarray = aiida.orm.nodes.data.array.array.ArrayData
-
-[aiida.parsers]
-pythonjob.pythonjob = aiida_pythonjob.parsers.pythonjob:PythonJobParser