Use new Pydantic v1 backdoor (#295)

* Use new Pydantic v1 backdoor

* Loosen version constraint

* Use new QCArchive

Author: mattwthompson

devtools/conda-envs/basic.yaml

@@ -24,7 +24,7 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal >=0.54
+  - qcfractal >=0.56
   - qcarchivetesting
   - qcportal
 
@@ -39,7 +39,7 @@ dependencies:
 
   - openff-toolkit
   - openff-units >=0.2.1
-  - pydantic
+  - pydantic >1.10.17,<3
   - pyyaml
   - torsiondrive
   - basis_set_exchange

devtools/conda-envs/psi4.yaml

@@ -22,7 +22,7 @@ dependencies:
 
   - qcengine >=0.25
   - qcelemental >=0.25.1
-  - qcfractal >=0.54
+  - qcfractal >=0.56
   - qcarchivetesting
   - qcportal
 
@@ -36,7 +36,7 @@ dependencies:
   - openff-toolkit-base
   - openff-units >=0.2.1
   - rdkit
-  - pydantic
+  - pydantic >1.10.17,<3
   - pyyaml
   - torsiondrive
   - basis_set_exchange

openff/qcsubmit/_pydantic.py

@@ -1,22 +1,18 @@
 """Centralized shim for Pydantic v1/v2 compatible import."""
 
-try:
-    from pydantic.v1 import (
-        BaseModel,
-        Field,
-        PrivateAttr,
-        ValidationError,
-        constr,
-        root_validator,
-        validator,
-    )
-except ImportError:
-    from pydantic import (
-        BaseModel,
-        Field,
-        PrivateAttr,
-        ValidationError,
-        constr,
-        root_validator,
-        validator,
-    )
+from pydantic.v1 import (
+    BaseModel,
+    Field,
+    HttpUrl,
+    PositiveFloat,
+    PositiveInt,
+    PrivateAttr,
+    StrictBool,
+    StrictFloat,
+    StrictInt,
+    StrictStr,
+    ValidationError,
+    constr,
+    root_validator,
+    validator,
+)

openff/qcsubmit/common_structures.py

@@ -30,42 +30,26 @@
 from qcelemental.models.results import WavefunctionProtocolEnum
 from qcportal.singlepoint import SinglepointDriver
 
+from openff.qcsubmit._pydantic import (
+    BaseModel,
+    Field,
+    HttpUrl,
+    PositiveFloat,
+    PositiveInt,
+    StrictBool,
+    StrictFloat,
+    StrictInt,
+    StrictStr,
+    constr,
+    validator,
+)
 from openff.qcsubmit.exceptions import (
     DatasetInputError,
     PCMSettingError,
     QCSpecificationError,
 )
 from openff.qcsubmit.utils.smirnoff import split_openff_molecule
 
-try:
-    from pydantic.v1 import (
-        BaseModel,
-        Field,
-        HttpUrl,
-        PositiveFloat,
-        PositiveInt,
-        StrictBool,
-        StrictFloat,
-        StrictInt,
-        StrictStr,
-        constr,
-        validator,
-    )
-except ImportError:
-    from pydantic import (
-        BaseModel,
-        Field,
-        HttpUrl,
-        PositiveFloat,
-        PositiveInt,
-        StrictBool,
-        StrictFloat,
-        StrictInt,
-        StrictStr,
-        constr,
-        validator,
-    )
-
 if TYPE_CHECKING:
     DictStrAny = Dict[str, Any]
     IntStr = Union[int, str]