python-workflow-definition 0.1.2__py2.py3-none-any.whl → 0.1.4__py2.py3-none-any.whl

python_workflow_definition/__init__.py

@@ -0,0 +1,3 @@
+import python_workflow_definition._version
+
+__version__ = python_workflow_definition._version.__version__

python_workflow_definition/_version.py

@@ -0,0 +1,34 @@
+# file generated by setuptools-scm
+# don't change, don't track in version control
+
+__all__ = [
+    "__version__",
+    "__version_tuple__",
+    "version",
+    "version_tuple",
+    "__commit_id__",
+    "commit_id",
+]
+
+TYPE_CHECKING = False
+if TYPE_CHECKING:
+    from typing import Tuple
+    from typing import Union
+
+    VERSION_TUPLE = Tuple[Union[int, str], ...]
+    COMMIT_ID = Union[str, None]
+else:
+    VERSION_TUPLE = object
+    COMMIT_ID = object
+
+version: str
+__version__: str
+__version_tuple__: VERSION_TUPLE
+version_tuple: VERSION_TUPLE
+commit_id: COMMIT_ID
+__commit_id__: COMMIT_ID
+
+__version__ = version = '0.1.4'
+__version_tuple__ = version_tuple = (0, 1, 4)
+
+__commit_id__ = commit_id = None

python_workflow_definition/aiida.py

@@ -6,7 +6,7 @@ from aiida_pythonjob.data.serializer import general_serializer
 from aiida_workgraph import WorkGraph, task, Task, namespace
 from aiida_workgraph.socket import TaskSocketNamespace
 from dataclasses import replace
-from node_graph.node_spec import SchemaSource
+from node_graph.task_spec import SchemaSource
 from python_workflow_definition.models import PythonWorkflowDefinitionWorkflow
 from python_workflow_definition.shared import (
     convert_nodes_list_to_dict,
@@ -109,9 +109,9 @@ def write_workflow_json(wg: WorkGraph, file_name: str) -> dict:
         # if the from socket is the default result, we set it to None
         if link_data["from_socket"] == "result":
             link_data["from_socket"] = None
-        link_data[TARGET_LABEL] = node_name_mapping[link_data.pop("to_node")]
+        link_data[TARGET_LABEL] = node_name_mapping[link_data.pop("to_task")]
         link_data[TARGET_PORT_LABEL] = link_data.pop("to_socket")
-        link_data[SOURCE_LABEL] = node_name_mapping[link_data.pop("from_node")]
+        link_data[SOURCE_LABEL] = node_name_mapping[link_data.pop("from_task")]
         link_data[SOURCE_PORT_LABEL] = link_data.pop("from_socket")
         data[EDGES_LABEL].append(link_data)
 

python_workflow_definition/models.py

@@ -1,5 +1,15 @@
 from pathlib import Path
-from typing import List, Union, Optional, Literal, Any, Annotated, Type, TypeVar
+from typing import (
+    List,
+    Union,
+    Optional,
+    Literal,
+    Any,
+    Annotated,
+    Type,
+    TypeVar,
+)
+from typing_extensions import TypeAliasType
 from pydantic import BaseModel, Field, field_validator, field_serializer
 from pydantic import ValidationError
 import json
@@ -19,6 +29,13 @@ __all__ = (
 )
 
 
+JsonPrimitive = Union[str, int, float, bool, None]
+AllowableDefaults = TypeAliasType(
+    "AllowableDefaults",
+    "Union[JsonPrimitive, dict[str, AllowableDefaults], list[AllowableDefaults]]",
+)
+
+
 class PythonWorkflowDefinitionBaseNode(BaseModel):
     """Base model for all node types, containing common fields."""
 
@@ -33,7 +50,7 @@ class PythonWorkflowDefinitionInputNode(PythonWorkflowDefinitionBaseNode):
 
     type: Literal["input"]
     name: str
-    value: Optional[Any] = None
+    value: Optional[AllowableDefaults] = None
 
 
 class PythonWorkflowDefinitionOutputNode(PythonWorkflowDefinitionBaseNode):

python_workflow_definition/pyiron_base.py

@@ -285,18 +285,32 @@ def write_workflow_json(
     )
 
     nodes_store_lst = []
-    for k, v in nodes_new_dict.items():
+    translate_dict = {}
+    for i, k in enumerate(list(nodes_new_dict.keys())[::-1]):
+        v = nodes_new_dict[k]
+        translate_dict[k] = i
         if isfunction(v):
             mod = v.__module__
             if mod == "python_workflow_definition.pyiron_base":
                 mod = "python_workflow_definition.shared"
             nodes_store_lst.append(
-                {"id": k, "type": "function", "value": mod + "." + v.__name__}
+                {"id": i, "type": "function", "value": mod + "." + v.__name__}
             )
         elif isinstance(v, np.ndarray):
-            nodes_store_lst.append({"id": k, "type": "input", "value": v.tolist()})
+            nodes_store_lst.append({"id": i, "type": "input", "value": v.tolist()})
         else:
-            nodes_store_lst.append({"id": k, "type": "input", "value": v})
+            nodes_store_lst.append({"id": i, "type": "input", "value": v})
+
+    print(translate_dict)
+    edges_store_lst = [
+        {
+            TARGET_LABEL: translate_dict[edge[TARGET_LABEL]],
+            TARGET_PORT_LABEL: edge[TARGET_PORT_LABEL],
+            SOURCE_LABEL: translate_dict[edge[SOURCE_LABEL]],
+            SOURCE_PORT_LABEL: edge[SOURCE_PORT_LABEL],
+        }
+        for edge in edges_new_lst
+    ]
 
     PythonWorkflowDefinitionWorkflow(
         **set_result_node(
@@ -304,7 +318,7 @@ def write_workflow_json(
                 workflow_dict={
                     VERSION_LABEL: VERSION_NUMBER,
                     NODES_LABEL: nodes_store_lst,
-                    EDGES_LABEL: edges_new_lst,
+                    EDGES_LABEL: edges_store_lst,
                 }
             )
         )

{python_workflow_definition-0.1.2.dist-info → python_workflow_definition-0.1.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: python_workflow_definition
-Version: 0.1.2
+Version: 0.1.4
 Summary: Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron
 Author-email: Jan Janssen <janssen@mpie.de>, Janine George <janine.geogre@bam.de>, Julian Geiger <julian.geiger@psi.ch>, Xing Wang <xing.wang@psi.ch>, Marnik Bercx <marnik.bercx@psi.ch>, Christina Ertural <christina.ertural@bam.de>
 License: BSD 3-Clause License
@@ -34,14 +34,14 @@ License: BSD 3-Clause License
         OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 License-File: LICENSE
 Requires-Dist: numpy>=1.21
-Requires-Dist: pydantic<=2.12.4,>=2.7.0
+Requires-Dist: pydantic<2.13.0,>=2.7.0
 Provides-Extra: aiida
-Requires-Dist: aiida-workgraph<=0.7.6,>=0.5.1; extra == 'aiida'
+Requires-Dist: aiida-workgraph<=0.8.1,>=0.5.1; extra == 'aiida'
 Provides-Extra: jobflow
-Requires-Dist: jobflow<=0.2.1,>=0.1.18; extra == 'jobflow'
+Requires-Dist: jobflow<=0.3.1,>=0.1.18; extra == 'jobflow'
 Provides-Extra: plot
 Requires-Dist: ipython<=9.8.0,>=7.33.0; extra == 'plot'
 Requires-Dist: networkx<=3.5,>=2.8.8; extra == 'plot'
 Requires-Dist: pygraphviz<=1.14,>=1.10; extra == 'plot'
 Provides-Extra: pyiron
-Requires-Dist: pyiron-base<=0.15.10,>=0.11.10; extra == 'pyiron'
+Requires-Dist: pyiron-base<=0.15.12,>=0.11.10; extra == 'pyiron'

{python_workflow_definition-0.1.2.dist-info → python_workflow_definition-0.1.4.dist-info}/RECORD

@@ -1,16 +1,17 @@
-python_workflow_definition/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-python_workflow_definition/aiida.py,sha256=A8MYRgkFCLEenXxe6H3fhYX-At3nt1VB-AXw1xRg7mM,6115
+python_workflow_definition/__init__.py,sha256=h99LG51BctvOaZSCwDOOD1-t_5dNHVNnf2aaWFOnyiQ,106
+python_workflow_definition/_version.py,sha256=rLCrf4heo25FJtBY-2Ap7ZuWW-5FS7sqTjsolIUuI5c,704
+python_workflow_definition/aiida.py,sha256=r0BdIGIbJbHELPGhUKDTqErXTp_ctehaZnek0xHVEoA,6115
 python_workflow_definition/executorlib.py,sha256=lRMIPznpNX5yrtybhN0Ghb13ED-LABcUXgorzuBqQ6Q,2309
 python_workflow_definition/jobflow.py,sha256=gZmtcD4JMg5qdoyDdvlpwM6MgR_mOocDEMQ4ZUvNJRk,12378
-python_workflow_definition/models.py,sha256=fKYHgJVyXdm8ftQwys_LIUQ5ZfTN4DtA1o0Pnh6h42s,8756
+python_workflow_definition/models.py,sha256=R9Kclp4fGlg4H--NHNohjgat1WTDDpO7pis5r-_lX8c,9049
 python_workflow_definition/plot.py,sha256=Y_X2HF2kCXaoIdi-b7ZMdySUIb6S1pjL2hwHRu3Zey8,1633
 python_workflow_definition/purepython.py,sha256=-9PcmYttKpgpcUiEwknfsLDDjL7PW0TsEu-A-57uv6Y,3321
-python_workflow_definition/pyiron_base.py,sha256=w3bVNfh-bxxDmAqFkGCJ43XuVfa8gjhqm_7ZqAfnZY0,11153
+python_workflow_definition/pyiron_base.py,sha256=kgUaVNGqmwY4fv2fZx6ErA0THl97xIDEmHcShqNicm4,11608
 python_workflow_definition/pyiron_workflow.py,sha256=UuzykgWI6YkecMKcX2lZtTx-hY3wH2fOCqLvNnm0VxA,15035
 python_workflow_definition/shared.py,sha256=t0YKxpXYfPFxs6KqmjGy4oU89xcUHO1xANzxBE5oP7c,3468
 python_workflow_definition/cwl/__init__.py,sha256=GTYsSbkzsRZPQ2NW4Rxf-bLVyZlW6B00sNf9Uz0DsW4,7750
 python_workflow_definition/cwl/__main__.py,sha256=x5QHMqPt-J3EpSNKNNzE0v9GH6eiM8hVE43iNEf7y28,1584
-python_workflow_definition-0.1.2.dist-info/METADATA,sha256=tssguuq8jVq-OACeRPrgcad2k2TCGRAGFi6HZ-93YME,2673
-python_workflow_definition-0.1.2.dist-info/WHEEL,sha256=tkmg4JIqwd9H8mL30xA7crRmoStyCtGp0VWshokd1Jc,105
-python_workflow_definition-0.1.2.dist-info/licenses/LICENSE,sha256=weTxRQ0keMOdgE0qJlsyCAIgm3BB62Bb3mS6_4iUv7Q,1511
-python_workflow_definition-0.1.2.dist-info/RECORD,,
+python_workflow_definition-0.1.4.dist-info/METADATA,sha256=nl1g43Ts-QThIM0vSC2hLG2dOM87NgIVV9y6pcerC_U,2672
+python_workflow_definition-0.1.4.dist-info/WHEEL,sha256=aha0VrrYvgDJ3Xxl3db_g_MDIW-ZexDdrc_m-Hk8YY4,105
+python_workflow_definition-0.1.4.dist-info/licenses/LICENSE,sha256=weTxRQ0keMOdgE0qJlsyCAIgm3BB62Bb3mS6_4iUv7Q,1511
+python_workflow_definition-0.1.4.dist-info/RECORD,,

{python_workflow_definition-0.1.2.dist-info → python_workflow_definition-0.1.4.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.27.0
+Generator: hatchling 1.28.0
 Root-Is-Purelib: true
 Tag: py2-none-any
 Tag: py3-none-any