Fix pydantic v2/qcportal v0.70 errors (j-wags' version)

devtools/conda-envs/basic.yaml

@@ -23,8 +23,8 @@ dependencies:
   - nglview
 
   - qcengine >=0.25
-  - qcelemental >=0.25.1
-  - qcfractal >=0.65,<0.70.0a0
+  - qcelemental >=0.50.2
+  - qcfractal >=0.65
   - qcarchivetesting
   - qcportal
 

devtools/conda-envs/psi4.yaml

@@ -22,8 +22,8 @@ dependencies:
   - nglview
 
   - qcengine >=0.25
-  - qcelemental >=0.25.1
-  - qcfractal >=0.65,<0.70.0a0
+  - qcelemental >=0.50.2
+  - qcfractal >=0.65
   - qcarchivetesting
   - qcportal
 

docs/releasehistory.md

@@ -11,6 +11,13 @@ Releases are given with dates in YYYY-MM-DD format.
 
 <!--## Version / Date YYYY-MM-DD -->
 
+## 0.59.0 / 2026-09-24
+
+### API/Behavior Changes
+
+[PR #398:] Updates for QCPortal 0.70/QCElemental 0.50. After these changes, QCSubmit requires QCElemental >=0.51.2 but 
+may continue to work with older versions of QCPortal. [@bennybp] [@j-wags]
+
 ## 0.58.0 / 2026-08-13
 
 ### API/Behavior Changes
@@ -244,6 +251,7 @@ For more information on this release, see https://github.com/openforcefield/open
 [PR #382:]: https://github.com/openforcefield/openff-qcsubmit/pull/382
 [PR #387:]: https://github.com/openforcefield/openff-qcsubmit/pull/387
 [PR #394:]: https://github.com/openforcefield/openff-qcsubmit/pull/394
+[PR #398:]: https://github.com/openforcefield/openff-qcsubmit/pull/398
 
 [@jthorton]: https://github.com/jthorton
 [@dotsdl]: https://github.com/dotsdl
@@ -253,3 +261,4 @@ For more information on this release, see https://github.com/openforcefield/open
 [@j-wags]: https://github.com/j-wags
 [@pavankum]: https://github.com/pavankum
 [@ntBre]: https://github.com/ntBre
+[@bennybp]: https://github.com/bennybp

openff/qcsubmit/_tests/results/__init__.py

@@ -71,6 +71,9 @@ def mock_basic_result_collection(molecules, monkeypatch) -> BasicResultCollectio
                     is_service=False,
                     created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
                     modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
+                    properties=None,
+                    manager_name=None,
+                    creator_user=None,
                     # compute_history=list(),
                     status=RecordStatusEnum.complete,
                     client=_PortalClient(address=address),
@@ -129,6 +132,9 @@ def mock_optimization_result_collection(
                     is_service=False,
                     created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
                     modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
+                    properties=None,
+                    manager_name=None,
+                    creator_user=None,
                     # compute_history=list(),
                     # ),
                     client=_PortalClient(address=address),
@@ -170,7 +176,7 @@ def mock_torsion_drive_result_collection(
                     id=entry.record_id,
                     specification=TorsiondriveSpecification(
                         program="torsiondrive",
-                        keywords=TDKeywords(dihedrals=[], grid_spacing=[]),
+                        keywords=TDKeywords(dihedrals=[], grid_spacing=[]).dict(),
                         optimization_specification=OptimizationSpecification(
                             program="geometric",
                             keywords={},
@@ -194,6 +200,9 @@ def mock_torsion_drive_result_collection(
                     is_service=True,
                     created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
                     modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
+                    properties=None,
+                    manager_name=None,
+                    creator_user=None,
                 ),
                 molecules[address][int(entry.record_id) - 1],
             )

openff/qcsubmit/_tests/results/test_filters.py

@@ -227,6 +227,9 @@ def test_connectivity_filter():
         status=RecordStatusEnum.complete,
         is_service=False,
         # client=_PortalClient(address=address)
+        properties=None,
+        manager_name=None,
+        creator_user=None,
     )
 
     connectivity_filter = ConnectivityFilter()
@@ -255,6 +258,9 @@ def test_record_status_filter():
         molecule_id=1,
         status=RecordStatusEnum.complete,
         is_service=False,
+        properties=None,
+        manager_name=None,
+        creator_user=None,
     )
 
     status_filter = RecordStatusFilter(status=RecordStatusEnum.complete)

openff/qcsubmit/_tests/results/test_results.py

@@ -164,6 +164,9 @@ def test_base_validate_record_types():
             created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
             modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
             id=1,
+            properties=None,
+            manager_name=None,
+            creator_user=None,
         ),
         OptimizationRecord(
             # OptimizationRecord(
@@ -177,11 +180,16 @@ def test_base_validate_record_types():
                 ),
             ),
             initial_molecule_id=1,
+            final_molecule_id=1,
+            energies=[],
             status=RecordStatusEnum.complete,
             is_service=False,
             created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
             modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
             id=1,
+            properties=None,
+            manager_name=None,
+            creator_user=None,
         ),
     ]
 
@@ -494,6 +502,9 @@ def test_torsion_smirnoff_coverage(public_client, monkeypatch):
                     created_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
                     modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0),
                     # compute_history=list(),
+                    properties=None,
+                    manager_name=None,
+                    creator_user=None,
                     # )
                 ),
                 molecule,

openff/qcsubmit/common_structures.py

@@ -27,8 +27,8 @@
 import numpy as np
 from openff.toolkit.topology import Molecule
 from qcelemental import constants
-from qcelemental.models.common_models import Model
-from qcelemental.models.results import WavefunctionProtocolEnum
+from qcelemental.models.v1.common_models import Model
+from qcelemental.models.v1.results import WavefunctionProtocolEnum
 from qcportal.singlepoint import SinglepointDriver
 
 from openff.qcsubmit._pydantic import (

openff/qcsubmit/datasets/datasets.py

@@ -847,15 +847,17 @@ def _get_entries(self) -> List[SinglepointDatasetNewEntry]:
                     name = index + f"-{tag + j}"
                     entries.append(
                         SinglepointDatasetNewEntry(
-                            name=name, molecule=molecule, attributes=entry.attributes
+                            name=name,
+                            molecule=molecule.dict(),
+                            attributes=entry.attributes.dict(),
                         )
                     )
             else:
                 entries.append(
                     SinglepointDatasetNewEntry(
                         name=entry_name,
-                        molecule=entry.initial_molecules[0],
-                        attributes=entry.attributes,
+                        molecule=entry.initial_molecules[0].dict(),
+                        attributes=entry.attributes.dict(),
                     )
                 )
 
@@ -1032,7 +1034,7 @@ def _get_specifications(self) -> Dict[str, OptimizationSpecification]:
                 program=self.optimization_procedure.program,
                 qc_specification=qc_spec,
                 keywords=opt_kw,
-                protocols=self.protocols,
+                protocols=self.protocols.dict(),
             )
 
         return ret
@@ -1042,7 +1044,7 @@ def _get_entries(self) -> List[OptimizationDatasetNewEntry]:
 
         for entry_name, entry in self.dataset.items():
             # TODO this probably needs even more keywords
-            opt_kw = dict(constraints=entry.constraints)
+            opt_kw = dict(constraints=entry.constraints.dict())
             opt_kw.update(entry.keywords)
             if len(entry.initial_molecules) > 1:
                 # check if the index has a number tag
@@ -1054,18 +1056,18 @@ def _get_entries(self) -> List[OptimizationDatasetNewEntry]:
                     entries.append(
                         OptimizationDatasetNewEntry(
                             name=name,
-                            initial_molecule=molecule,
+                            initial_molecule=molecule.dict(),
                             additional_keywords=opt_kw,
-                            attributes=entry.attributes,
+                            attributes=entry.attributes.dict(),
                         )
                     )
             else:
                 entries.append(
                     OptimizationDatasetNewEntry(
                         name=entry_name,
-                        initial_molecule=entry.initial_molecules[0],
+                        initial_molecule=entry.initial_molecules[0].dict(),
                         additional_keywords=opt_kw,
-                        attributes=entry.attributes,
+                        attributes=entry.attributes.dict(),
                     )
                 )
 
@@ -1251,7 +1253,7 @@ def _get_specifications(self) -> Dict[str, TorsiondriveSpecification]:
             spec = OptimizationSpecification(
                 program=self.optimization_procedure.program,
                 qc_specification=qc_spec,
-                protocols=self.protocols,
+                protocols=self.protocols.dict(),
             )
             ret[spec_name] = TorsiondriveSpecification(
                 optimization_specification=spec,
@@ -1274,15 +1276,15 @@ def _get_entries(self) -> List[TorsiondriveDatasetNewEntry]:
 
             td_keywords.update(entry.keywords.dict(exclude_defaults=True))
 
-            opt_keywords = dict(constraints=entry.constraints)
+            opt_keywords = dict(constraints=entry.constraints.dict())
 
             entries.append(
                 TorsiondriveDatasetNewEntry(
                     name=entry_name,
-                    initial_molecules=entry.initial_molecules,
+                    initial_molecules=[m.dict() for m in entry.initial_molecules],
                     additional_keywords=td_keywords,
                     additional_optimization_keywords=opt_keywords,
-                    attributes=entry.attributes,
+                    attributes=entry.attributes.dict(),
                 )
             )
 

openff/qcsubmit/results/results.py

@@ -766,7 +766,9 @@ def create_basic_dataset(
                     isomeric=True, explicit_hydrogens=False, mapped=False
                 ),
                 molecule=None,
-                initial_molecules=[rec.final_molecule for rec, _ in records],
+                initial_molecules=[
+                    rec.final_molecule.convert_v(1) for rec, _ in records
+                ],
                 attributes=MoleculeAttributes.from_openff_molecule(base_molecule),
                 extras=base_record.extras,
                 keywords=base_record.specification.keywords,