From 38b60272eb4774f3e6612b69d6c4a7c4165c5716 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 6 Sep 2024 14:13:11 -0400
Subject: [PATCH] fix import, tests, etc

---
 .github/workflows/CI.yaml               |  6 +-
 docs/changelog.rst                      |  5 ++
 pyproject.toml                          |  2 +-
 qcelemental/models/__init__.py          |  9 +++
 qcelemental/models/v1/__init__.py       |  8 ---
 qcelemental/models/v1/align.py          |  6 +-
 qcelemental/models/v1/basemodels.py     |  9 +--
 qcelemental/models/v1/basis.py          |  5 +-
 qcelemental/models/v1/common_models.py  | 11 +---
 qcelemental/models/v1/molecule.py       | 11 +---
 qcelemental/models/v1/procedures.py     | 10 +--
 qcelemental/models/v1/results.py        | 11 +---
 qcelemental/models/v2/__init__.py       | 19 ++++++
 qcelemental/models/v2/basemodels.py     |  8 ---
 qcelemental/models/v2/basis.py          |  2 +-
 qcelemental/models/v2/procedures.py     | 21 +-----
 qcelemental/models/v2/results.py        | 85 ++++++-------------------
 qcelemental/tests/addons.py             |  9 +--
 qcelemental/tests/test_model_results.py | 52 +++++++++++----
 qcelemental/tests/test_molutil.py       | 11 +---
 qcelemental/util/autodocs.py            |  9 +--
 21 files changed, 120 insertions(+), 189 deletions(-)
 create mode 100644 qcelemental/models/v2/__init__.py

diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
index 55f641f4..9c879aae 100644
--- a/.github/workflows/CI.yaml
+++ b/.github/workflows/CI.yaml
@@ -18,7 +18,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.7", "3.9", "3.11", "3.12"]
-        pydantic-version: ["1", "2"]
+        pydantic-version: ["2"]
         runs-on: [ubuntu-latest, windows-latest]
         exclude:
           - runs-on: windows-latest
@@ -40,10 +40,6 @@ jobs:
       # Can't do -i '' because Ubuntu sed is -i{suffix} whereas OSX sed is -i {suffix}... ugh
       # ^ start of line, pydantic, optional spaces and > sign, capture the version, replace with ^{version}
       # Should avoid also replacing the autodoc-pydantic spec later on.
-      - name: Sed replace pydantic on repo
-        if: matrix.pydantic-version == '1'
-        run: |
-          sed -i 's/^pydantic *= *">*= *\([0-9.]*\)"/pydantic = "^\1"/' pyproject.toml
       - name: Install repo with poetry (full deps)
         if: matrix.python-version != '3.9'
         run: poetry install --no-interaction --no-ansi --all-extras
diff --git a/docs/changelog.rst b/docs/changelog.rst
index 3da28c88..1148f544 100644
--- a/docs/changelog.rst
+++ b/docs/changelog.rst
@@ -26,13 +26,18 @@ Changelog
 Breaking Changes
 ++++++++++++++++
 * The very old model names `ResultInput`, `Result`, `ResultProperties`, `Optimization` deprecated in 2019 are now only available through `qcelelemental.models.v1`
+* ``models.v2`` do not support AutoDoc. The AutoDoc routines have been left at pydantic v1 syntax. Use autodoc-pydantic for Sphinx instead.
 
 New Features
 ++++++++++++
 * Downstream code should ``from qcelemental.models.v1 import Molecule, AtomicResult`` etc. to assure medium-term availability of existing models.
+* New pydantic v2 models available as ``from qcelemental.models.v2 import Molecule, AtomicResult`` etc.
 
 Enhancements
 ++++++++++++
+* The ``models.v2`` have had their `schema_version` bumped for ``BasisSet``, ``AtomicInput``, ``OptimizationInput`` (implicit for ``AtomicResult`` and ``OptimizationResult``), ``TorsionDriveInput`` , and ``TorsionDriveResult``.
+* The ``models.v2`` ``AtomicResultProperties`` has been given a ``schema_name`` and ``schema_version`` (2) for the first time.
+* Note that ``models.v2`` ``QCInputSpecification`` and ``OptimizationSpecification`` have *not* had schema_version bumped.
 
 Bug Fixes
 +++++++++
diff --git a/pyproject.toml b/pyproject.toml
index 5504e066..57e6a828 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -42,7 +42,7 @@ pint = [
     { version = ">=0.23", python = ">=3.9,<3.10" },
     { version = ">=0.24", python = ">=3.10,<3.13" },
 ]
-pydantic = ">=1.8.2"
+pydantic = ">=2.0"
 nglview = { version = "^3.0.3", optional = true }
 ipykernel = { version = "<6.0.0", optional = true }
 importlib-metadata = { version = ">=4.8", python = "<3.8" }
diff --git a/qcelemental/models/__init__.py b/qcelemental/models/__init__.py
index e7e2ac4b..829a3482 100644
--- a/qcelemental/models/__init__.py
+++ b/qcelemental/models/__init__.py
@@ -1 +1,10 @@
+try:
+    import pydantic
+except ImportError:  # pragma: no cover
+    raise ImportError(
+        "Python module pydantic not found. Solve by installing it: "
+        "`conda install pydantic -c conda-forge` or `pip install pydantic`"
+    )
+
+from . import v1, v2
 from .v1 import *
diff --git a/qcelemental/models/v1/__init__.py b/qcelemental/models/v1/__init__.py
index c17f2cdc..e61f458b 100644
--- a/qcelemental/models/v1/__init__.py
+++ b/qcelemental/models/v1/__init__.py
@@ -1,11 +1,3 @@
-try:
-    import pydantic
-except ImportError:  # pragma: no cover
-    raise ImportError(
-        "Python module pydantic not found. Solve by installing it: "
-        "`conda install pydantic -c conda-forge` or `pip install pydantic`"
-    )
-
 from . import types
 from .align import AlignmentMill
 from .basemodels import AutodocBaseSettings  # remove when QCFractal merges `next`
diff --git a/qcelemental/models/v1/align.py b/qcelemental/models/v1/align.py
index ca09504f..2a6c0a23 100644
--- a/qcelemental/models/v1/align.py
+++ b/qcelemental/models/v1/align.py
@@ -1,11 +1,7 @@
 from typing import Optional
 
 import numpy as np
-
-try:
-    from pydantic.v1 import Field, validator
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import Field, validator
+from pydantic.v1 import Field, validator
 
 from ...util import blockwise_contract, blockwise_expand
 from .basemodels import ProtoModel
diff --git a/qcelemental/models/v1/basemodels.py b/qcelemental/models/v1/basemodels.py
index 2fecef26..229b1588 100644
--- a/qcelemental/models/v1/basemodels.py
+++ b/qcelemental/models/v1/basemodels.py
@@ -3,13 +3,8 @@
 from typing import Any, Dict, Optional, Set, Union
 
 import numpy as np
-
-try:
-    from pydantic.v1 import BaseSettings  # remove when QCFractal merges `next`
-    from pydantic.v1 import BaseModel
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import BaseSettings  # remove when QCFractal merges `next`
-    from pydantic import BaseModel
+from pydantic.v1 import BaseSettings  # remove when QCFractal merges `next`
+from pydantic.v1 import BaseModel
 
 from qcelemental.util import deserialize, serialize
 from qcelemental.util.autodocs import AutoPydanticDocGenerator  # remove when QCFractal merges `next`
diff --git a/qcelemental/models/v1/basis.py b/qcelemental/models/v1/basis.py
index 2a4b2c88..c7d1c4b8 100644
--- a/qcelemental/models/v1/basis.py
+++ b/qcelemental/models/v1/basis.py
@@ -1,10 +1,7 @@
 from enum import Enum
 from typing import Dict, List, Optional
 
-try:
-    from pydantic.v1 import ConstrainedInt, Field, constr, validator
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import ConstrainedInt, Field, constr, validator
+from pydantic.v1 import ConstrainedInt, Field, constr, validator
 
 from ...exceptions import ValidationError
 from .basemodels import ProtoModel, qcschema_draft
diff --git a/qcelemental/models/v1/common_models.py b/qcelemental/models/v1/common_models.py
index f848449d..7f822798 100644
--- a/qcelemental/models/v1/common_models.py
+++ b/qcelemental/models/v1/common_models.py
@@ -2,20 +2,13 @@
 from typing import TYPE_CHECKING, Any, Dict, Optional, Union
 
 import numpy as np
-
-try:
-    from pydantic.v1 import Field
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import Field
+from pydantic.v1 import Field
 
 from .basemodels import ProtoModel, qcschema_draft
 from .basis import BasisSet
 
 if TYPE_CHECKING:
-    try:
-        from pydantic.v1.typing import ReprArgs
-    except ImportError:  # Will also trap ModuleNotFoundError
-        from pydantic.typing import ReprArgs
+    from pydantic.v1.typing import ReprArgs
 
 
 # Encoders, to be deprecated
diff --git a/qcelemental/models/v1/molecule.py b/qcelemental/models/v1/molecule.py
index d2261f63..e533b832 100644
--- a/qcelemental/models/v1/molecule.py
+++ b/qcelemental/models/v1/molecule.py
@@ -10,11 +10,7 @@
 from typing import TYPE_CHECKING, Any, Dict, Iterable, List, Optional, Tuple, Union, cast
 
 import numpy as np
-
-try:
-    from pydantic.v1 import ConstrainedFloat, ConstrainedInt, Field, constr, validator
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import ConstrainedFloat, ConstrainedInt, Field, constr, validator
+from pydantic.v1 import ConstrainedFloat, ConstrainedInt, Field, constr, validator
 
 # molparse imports separated b/c https://github.com/python/mypy/issues/7203
 from ...molparse.from_arrays import from_arrays
@@ -31,10 +27,7 @@
 from .types import Array
 
 if TYPE_CHECKING:
-    try:
-        from pydantic.v1.typing import ReprArgs
-    except ImportError:  # Will also trap ModuleNotFoundError
-        from pydantic.typing import ReprArgs
+    from pydantic.v1.typing import ReprArgs
 
 # Rounding quantities for hashing
 GEOMETRY_NOISE = 8
diff --git a/qcelemental/models/v1/procedures.py b/qcelemental/models/v1/procedures.py
index 90f3c7cf..5a0ce95b 100644
--- a/qcelemental/models/v1/procedures.py
+++ b/qcelemental/models/v1/procedures.py
@@ -1,10 +1,7 @@
 from enum import Enum
 from typing import TYPE_CHECKING, Any, Dict, List, Optional, Tuple
 
-try:
-    from pydantic.v1 import Field, conlist, constr, validator
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import Field, conlist, constr, validator
+from pydantic.v1 import Field, conlist, constr, validator
 
 from ...util import provenance_stamp
 from .basemodels import ProtoModel
@@ -23,10 +20,7 @@
 from .results import AtomicResult
 
 if TYPE_CHECKING:
-    try:
-        from pydantic.v1.typing import ReprArgs
-    except ImportError:  # Will also trap ModuleNotFoundError
-        from pydantic.typing import ReprArgs
+    from pydantic.v1.typing import ReprArgs
 
 
 class TrajectoryProtocolEnum(str, Enum):
diff --git a/qcelemental/models/v1/results.py b/qcelemental/models/v1/results.py
index 44140729..ede7197a 100644
--- a/qcelemental/models/v1/results.py
+++ b/qcelemental/models/v1/results.py
@@ -3,11 +3,7 @@
 from typing import TYPE_CHECKING, Any, Dict, Optional, Set, Union
 
 import numpy as np
-
-try:
-    from pydantic.v1 import Field, constr, validator
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import Field, constr, validator
+from pydantic.v1 import Field, constr, validator
 
 from ...util import provenance_stamp
 from .basemodels import ProtoModel, qcschema_draft
@@ -17,10 +13,7 @@
 from .types import Array
 
 if TYPE_CHECKING:
-    try:
-        from pydantic.v1.typing import ReprArgs
-    except ImportError:  # Will also trap ModuleNotFoundError
-        from pydantic.typing import ReprArgs
+    from pydantic.v1.typing import ReprArgs
 
 
 class AtomicResultProperties(ProtoModel):
diff --git a/qcelemental/models/v2/__init__.py b/qcelemental/models/v2/__init__.py
new file mode 100644
index 00000000..509cda9d
--- /dev/null
+++ b/qcelemental/models/v2/__init__.py
@@ -0,0 +1,19 @@
+from . import types
+from .align import AlignmentMill
+from .basemodels import ProtoModel
+from .basis import BasisSet
+from .common_models import ComputeError, DriverEnum, FailedOperation, Provenance
+from .molecule import Molecule
+from .procedures import OptimizationInput, OptimizationResult
+from .results import AtomicInput, AtomicResult, AtomicResultProperties
+
+
+def qcschema_models():
+    return [
+        AtomicInput,
+        AtomicResult,
+        AtomicResultProperties,
+        BasisSet,
+        Molecule,
+        Provenance,
+    ]
diff --git a/qcelemental/models/v2/basemodels.py b/qcelemental/models/v2/basemodels.py
index c82109f3..cd88d7a3 100644
--- a/qcelemental/models/v2/basemodels.py
+++ b/qcelemental/models/v2/basemodels.py
@@ -5,10 +5,8 @@
 
 import numpy as np
 from pydantic import BaseModel, ConfigDict, model_serializer
-from pydantic_settings import BaseSettings  # remove when QCFractal merges `next`
 
 from qcelemental.util import deserialize, serialize
-from qcelemental.util.autodocs import AutoPydanticDocGenerator  # remove when QCFractal merges `next`
 
 
 def _repr(self) -> str:
@@ -279,10 +277,4 @@ def _merge_config_with(cls, *args, **kwargs):
         return ExtendedConfigDict(**output_dict)
 
 
-# remove when QCFractal merges `next`
-class AutodocBaseSettings(BaseSettings):
-    def __init_subclass__(cls) -> None:
-        cls.__doc__ = AutoPydanticDocGenerator(cls, always_apply=True)
-
-
 qcschema_draft = "http://json-schema.org/draft-04/schema#"
diff --git a/qcelemental/models/v2/basis.py b/qcelemental/models/v2/basis.py
index ca9ad843..54ff278f 100644
--- a/qcelemental/models/v2/basis.py
+++ b/qcelemental/models/v2/basis.py
@@ -172,7 +172,7 @@ class BasisSet(ProtoModel):
         description=f"The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.",
     )
     schema_version: int = Field(  # type: ignore
-        1,
+        2,
         description="The version number of :attr:`~qcelemental.models.BasisSet.schema_name` "
         "to which this model conforms.",
     )
diff --git a/qcelemental/models/v2/procedures.py b/qcelemental/models/v2/procedures.py
index 2b7ecb86..5761bb63 100644
--- a/qcelemental/models/v2/procedures.py
+++ b/qcelemental/models/v2/procedures.py
@@ -70,7 +70,7 @@ class OptimizationInput(ProtoModel):
     schema_name: constr(  # type: ignore
         strip_whitespace=True, pattern=qcschema_optimization_input_default
     ) = qcschema_optimization_input_default
-    schema_version: int = 1
+    schema_version: int = 2
 
     keywords: Dict[str, Any] = Field({}, description="The optimization specific keywords to be used.")
     extras: Dict[str, Any] = Field({}, description="Extra fields that are not part of the schema.")
@@ -205,7 +205,7 @@ class TorsionDriveInput(ProtoModel):
     schema_name: constr(
         strip_whitespace=True, pattern=qcschema_torsion_drive_input_default
     ) = qcschema_torsion_drive_input_default  # type: ignore
-    schema_version: int = 1
+    schema_version: int = 2
 
     keywords: TDKeywords = Field(..., description="The torsion drive specific keywords to be used.")
     extras: Dict[str, Any] = Field({}, description="Extra fields that are not part of the schema.")
@@ -239,7 +239,7 @@ class TorsionDriveResult(TorsionDriveInput):
     schema_name: constr(
         strip_whitespace=True, pattern=qcschema_torsion_drive_output_default
     ) = qcschema_torsion_drive_output_default  # type: ignore
-    schema_version: int = 1
+    schema_version: int = 2
 
     final_energies: Dict[str, float] = Field(
         ..., description="The final energy at each angle of the TorsionDrive scan."
@@ -261,18 +261,3 @@ class TorsionDriveResult(TorsionDriveInput):
     )
     error: Optional[ComputeError] = Field(None, description=str(ComputeError.__doc__))
     provenance: Provenance = Field(..., description=str(Provenance.__doc__))
-
-
-def Optimization(*args, **kwargs):
-    """QC Optimization Results Schema.
-
-    .. deprecated:: 0.12
-       Use :py:func:`qcelemental.models.OptimizationResult` instead.
-
-    """
-    from warnings import warn
-
-    warn(
-        "Optimization has been renamed to OptimizationResult and will be removed as soon as v0.13.0", DeprecationWarning
-    )
-    return OptimizationResult(*args, **kwargs)
diff --git a/qcelemental/models/v2/results.py b/qcelemental/models/v2/results.py
index ea0b6fcf..84818bff 100644
--- a/qcelemental/models/v2/results.py
+++ b/qcelemental/models/v2/results.py
@@ -2,6 +2,12 @@
 from functools import partial
 from typing import TYPE_CHECKING, Any, Dict, Optional, Set, Union
 
+try:
+    from typing import Literal
+except ImportError:
+    # remove when minimum py38
+    from typing_extensions import Literal
+
 import numpy as np
 from pydantic import Field, constr, field_validator
 
@@ -26,6 +32,17 @@ class AtomicResultProperties(ProtoModel):
     * nmo: number of molecular orbitals = :attr:`~qcelemental.models.AtomicResultProperties.calcinfo_nmo`
     """
 
+    schema_name: Literal["qcschema_atomicproperties"] = Field(
+        "qcschema_atomicproperties",
+        description=(
+            f"The QCSchema specification this model conforms to. Explicitly fixed as qcschema_atomicproperties."
+        ),
+    )
+    schema_version: int = Field(
+        2,
+        description="The version number of :attr:`~qcelemental.models.AtomicResultProperties.schema_name` to which this model conforms.",
+    )
+
     # Calcinfo
     calcinfo_nbasis: Optional[int] = Field(None, description="The number of basis functions for the computation.")
     calcinfo_nmo: Optional[int] = Field(None, description="The number of molecular orbitals for the computation.")
@@ -642,7 +659,7 @@ class AtomicInput(ProtoModel):
         ),
     )
     schema_version: int = Field(
-        1,
+        2,
         description="The version number of :attr:`~qcelemental.models.AtomicInput.schema_name` to which this model conforms.",
     )
 
@@ -831,69 +848,3 @@ def _native_file_protocol(cls, value, info):
         for rk in return_keep:
             ret[rk] = files.get(rk, None)
         return ret
-
-
-class ResultProperties(AtomicResultProperties):
-    """QC Result Properties Schema.
-
-    .. deprecated:: 0.12
-       Use :py:func:`qcelemental.models.AtomicResultProperties` instead.
-
-    """
-
-    def __init__(self, *args, **kwargs):
-        from warnings import warn
-
-        warn(
-            "ResultProperties has been renamed to AtomicResultProperties and will be removed as soon as v0.13.0",
-            DeprecationWarning,
-        )
-        super().__init__(*args, **kwargs)
-
-
-class ResultProtocols(AtomicResultProtocols):
-    """QC Result Protocols Schema.
-
-    .. deprecated:: 0.12
-       Use :py:func:`qcelemental.models.AtomicResultProtocols` instead.
-
-    """
-
-    def __init__(self, *args, **kwargs):
-        from warnings import warn
-
-        warn(
-            "ResultProtocols has been renamed to AtomicResultProtocols and will be removed as soon as v0.13.0",
-            DeprecationWarning,
-        )
-        super().__init__(*args, **kwargs)
-
-
-class ResultInput(AtomicInput):
-    """QC Input Schema.
-
-    .. deprecated:: 0.12
-       Use :py:func:`qcelemental.models.AtomicInput` instead.
-
-    """
-
-    def __init__(self, *args, **kwargs):
-        from warnings import warn
-
-        warn("ResultInput has been renamed to AtomicInput and will be removed as soon as v0.13.0", DeprecationWarning)
-        super().__init__(*args, **kwargs)
-
-
-class Result(AtomicResult):
-    """QC Result Schema.
-
-    .. deprecated:: 0.12
-       Use :py:func:`qcelemental.models.AtomicResult` instead.
-
-    """
-
-    def __init__(self, *args, **kwargs):
-        from warnings import warn
-
-        warn("Result has been renamed to AtomicResult and will be removed as soon as v0.13.0", DeprecationWarning)
-        super().__init__(*args, **kwargs)
diff --git a/qcelemental/tests/addons.py b/qcelemental/tests/addons.py
index a590faf4..f54151fc 100644
--- a/qcelemental/tests/addons.py
+++ b/qcelemental/tests/addons.py
@@ -62,12 +62,13 @@ def xfail_on_pubchem_busy():
 
 
 def drop_qcsk(instance, tnm: str, schema_name: str = None):
-    if isinstance(instance, qcelemental.models.ProtoModel) and schema_name is None:
+    is_model = isinstance(instance, (qcelemental.models.v1.ProtoModel, qcelemental.models.v2.ProtoModel))
+    if is_model and schema_name is None:
         schema_name = type(instance).__name__
     drop = (_data_path / schema_name / tnm).with_suffix(".json")
 
     with open(drop, "w") as fp:
-        if isinstance(instance, qcelemental.models.ProtoModel):
+        if is_model:
             # fp.write(instance.json(exclude_unset=True, exclude_none=True))  # works but file is one-line
             instance = json.loads(instance.json(exclude_unset=True, exclude_none=True))
         elif isinstance(instance, dict):
@@ -83,7 +84,7 @@ def Molecule(request):
     if request.param == "v1":
         return qcelemental.models.v1.Molecule
     elif request.param == "v2":
-        return qcelemental.models.v1.Molecule  # TODO v2
+        return qcelemental.models.v2.Molecule
     else:
         return qcelemental.models.Molecule
 
@@ -93,6 +94,6 @@ def schema_versions(request):
     if request.param == "v1":
         return qcelemental.models.v1
     elif request.param == "v2":
-        return qcelemental.models.v1  # TODO v2
+        return qcelemental.models.v2
     else:
         return qcelemental.models
diff --git a/qcelemental/tests/test_model_results.py b/qcelemental/tests/test_model_results.py
index f089917d..395d9ce2 100644
--- a/qcelemental/tests/test_model_results.py
+++ b/qcelemental/tests/test_model_results.py
@@ -1,4 +1,5 @@
 import numpy as np
+import pydantic
 import pytest
 
 import qcelemental as qcel
@@ -549,40 +550,63 @@ def test_result_derivatives_array(request, schema_versions):
 
 
 @pytest.mark.parametrize(
-    "smodel", ["molecule", "atomicresultproperties", "atomicinput", "atomicresult", "optimizationresult"]
+    "smodel", ["molecule", "atomicresultproperties", "atomicinput", "atomicresult", "optimizationresult", "basisset"]
 )
-def test_model_dictable(result_data_fixture, optimization_data_fixture, smodel, schema_versions):
-    Molecule = schema_versions.Molecule
-    AtomicResultProperties = schema_versions.AtomicResultProperties
-    AtomicInput = schema_versions.AtomicInput
-    AtomicResult = schema_versions.AtomicResult
-    OptimizationResult = schema_versions.OptimizationResult
+def test_model_dictable(result_data_fixture, optimization_data_fixture, smodel, schema_versions, request):
+    qcsk_ver = "v2" if ("v2" in request.node.name) else "v1"
 
     if smodel == "molecule":
-        model = Molecule
+        model = schema_versions.Molecule
         data = result_data_fixture["molecule"].dict()
+        sver = (2, 2)  # TODO , 3)
 
     elif smodel == "atomicresultproperties":
-        model = AtomicResultProperties
+        model = schema_versions.AtomicResultProperties
         data = {"scf_one_electron_energy": "-5.0", "scf_dipole_moment": [1, 2, 3], "ccsd_dipole_moment": None}
+        sver = (None, 2)
 
     elif smodel == "atomicinput":
-        model = AtomicInput
+        model = schema_versions.AtomicInput
         data = {k: result_data_fixture[k] for k in ["molecule", "model", "driver"]}
+        sver = (1, 2)
 
     elif smodel == "atomicresult":
-        model = AtomicResult
+        model = schema_versions.AtomicResult
         data = result_data_fixture
+        sver = (1, 2)
 
     elif smodel == "optimizationresult":
-        model = OptimizationResult
+        model = schema_versions.OptimizationResult
         data = optimization_data_fixture
+        sver = (1, 2)
+
+    elif smodel == "basisset":
+        model = schema_versions.basis.BasisSet
+        data = {"name": "custom", "center_data": center_data, "atom_map": ["bs_sto3g_o", "bs_sto3g_h", "bs_sto3g_h"]}
+        sver = (1, 2)
+
+    def ver_tests(qcsk_ver):
+        if qcsk_ver == "v1":
+            if sver[0] is not None:
+                assert instance.schema_version == sver[0]
+            assert isinstance(instance, pydantic.v1.BaseModel)
+        elif qcsk_ver == "v2":
+            if sver[1] is not None:
+                assert instance.schema_version == sver[1]
+            assert isinstance(instance, pydantic.BaseModel)
 
     instance = model(**data)
-    assert model(**instance.dict())
+    ver_tests(qcsk_ver)
+    instance = model(**instance.dict())
+    assert instance
+    ver_tests(qcsk_ver)
+
 
+def test_result_model_deprecations(result_data_fixture, optimization_data_fixture, request):
+    if "v1" not in request.node.name:
+        # schema_versions coming from fixtures despite not being explicitly present
+        pytest.skip("Deprecations from 2019 only available from qcel.models.v1")
 
-def test_result_model_deprecations(result_data_fixture, optimization_data_fixture):
     with pytest.warns(DeprecationWarning):
         qcel.models.v1.ResultProperties(scf_one_electron_energy="-5.0")
 
diff --git a/qcelemental/tests/test_molutil.py b/qcelemental/tests/test_molutil.py
index b5b0b4f7..3cd78f5b 100644
--- a/qcelemental/tests/test_molutil.py
+++ b/qcelemental/tests/test_molutil.py
@@ -2,12 +2,7 @@
 import pprint
 
 import numpy as np
-
-try:
-    import pydantic.v1 as pydantic
-except ImportError:  # Will also trap ModuleNotFoundError
-    import pydantic
-
+import pydantic
 import pytest
 
 import qcelemental as qcel
@@ -166,7 +161,7 @@ def test_error_nat_b787(Molecule):
 def test_mill_shift_error(schema_versions):
     AlignmentMill = schema_versions.AlignmentMill
 
-    with pytest.raises(pydantic.ValidationError) as e:
+    with pytest.raises((pydantic.v1.ValidationError, pydantic.ValidationError)) as e:
         AlignmentMill(shift=[0, 1])
 
     assert "Shift must be castable to shape" in str(e.value)
@@ -175,7 +170,7 @@ def test_mill_shift_error(schema_versions):
 def test_mill_rot_error(schema_versions):
     AlignmentMill = schema_versions.AlignmentMill
 
-    with pytest.raises(pydantic.ValidationError) as e:
+    with pytest.raises((pydantic.v1.ValidationError, pydantic.ValidationError)) as e:
         AlignmentMill(rotation=[0, 1, 3])
 
     assert "Rotation must be castable to shape" in str(e.value)
diff --git a/qcelemental/util/autodocs.py b/qcelemental/util/autodocs.py
index b6b64232..ac57b50d 100644
--- a/qcelemental/util/autodocs.py
+++ b/qcelemental/util/autodocs.py
@@ -3,10 +3,11 @@
 from textwrap import dedent, indent
 from typing import Any
 
-try:
-    from pydantic.v1 import BaseModel, BaseSettings
-except ImportError:  # Will also trap ModuleNotFoundError
-    from pydantic import BaseModel, BaseSettings
+from pydantic.v1 import BaseModel, BaseSettings
+
+# home-grown AutoDoc has been replaced autodoc-pydantic for Sphinx in QCElemental and QCEngine.
+# pre-next QCFractal was the last known user. Leaving this in pydantic v1 for now until removed entirely.
+
 
 __all__ = ["auto_gen_docs_on_demand", "get_base_docs", "AutoPydanticDocGenerator"]