Merge pull request #780 from openforcefield/pydantic-1-2

Use Pydantic v1 API from v2

.github/workflows/ci.yaml

@@ -19,6 +19,7 @@ defaults:
 
 jobs:
   test:
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm }}, Pydantic ${{ matrix.pydantic-version }}, OpenEye ${{ matrix.openeye }}
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -30,6 +31,9 @@ jobs:
           - "3.9"
           - "3.10"
           - "3.11"
+        pydantic-version:
+          - "1"
+          - "2"
         openeye:
           - true
           - false
@@ -50,6 +54,7 @@ jobs:
         environment-file: devtools/conda-envs/test_env.yaml
         create-args: >-
           python=${{ matrix.python-version }}
+          pydantic=${{ matrix.pydantic-version }}
 
     - name: Install package
       run: |
@@ -80,7 +85,7 @@ jobs:
     - name: Run tests
       if: always()
       run: |
-        python -m pytest -r fE -nauto --durations=10 $COV openff/interchange/ -m "slow or not slow"
+        python -m pytest -r fE -nauto --durations=10 $COV openff/interchange/ -m "slow or not slow" --ignore=openff/interchange/_tests/energy_tests/test_energies.py
 
     - name: Run small molecule regression tests
       if: ${{ matrix.python-version == 3.9 && matrix.openeye == true }}

devtools/conda-envs/beta_env.yaml

@@ -2,18 +2,19 @@ name: beta-env
 channels:
   - jaimergp/label/unsupported-cudatoolkit-shim
   - conda-forge/label/openmm_rc
+  - conda-forge/label/openff-models_rc
   - conda-forge
   - openeye
 dependencies:
   # Core
   - python
   - pip
   - numpy >=1.21
-  - pydantic >=1.10.8,<2.0.0a0
+  - pydantic
   - openmm >=7.6
   # OpenFF stack
   - openff-toolkit >=0.14
-  - openff-models >=0.0.4
+  - openff-models
   - openff-nagl
   - openff-nagl-models
   # Optional features

devtools/conda-envs/dev_env.yaml

@@ -8,11 +8,11 @@ dependencies:
   - python
   - pip
   - numpy >=1.21
-  - pydantic >=1.10.8,<2.0.0a0
+  - pydantic
   - openmm
   # OpenFF stack
   - openff-toolkit >=0.14
-  - openff-models >=0.0.4
+  - openff-models
   - openff-nagl
   - openff-nagl-models
   # Optional features

devtools/conda-envs/examples_env.yaml

@@ -8,7 +8,7 @@ dependencies:
   - python
   - pip
   - numpy >=1.21
-  - pydantic >=1.10.8,<2.0.0a0
+  - pydantic
   - openmm >=7.6
   # OpenFF stack
   - openff-toolkit >=0.14

devtools/conda-envs/minimal_env.yaml

@@ -6,10 +6,10 @@ dependencies:
   # Core
   - python
   - pip
-  - pydantic >=1.10.8,<2.0.0a0
+  - pydantic
   # OpenFF stack
   - openff-toolkit >=0.14
-  - openff-models >=0.0.4
+  - openff-models
   # Testing
   - pytest
   - pytest-xdist

devtools/conda-envs/test_env.yaml

@@ -1,13 +1,15 @@
 name: openff-interchange-env
 channels:
   - jaimergp/label/unsupported-cudatoolkit-shim
+  - conda-forge/label/openff-models_rc
+  - conda-forge/label/openff-interchange_rc
   - conda-forge
 dependencies:
   # Core
   - python
   - pip
   - numpy >=1.21
-  - pydantic <2.0.0a0
+  - pydantic
   - openmm >=7.6
   # OpenFF stack
   - openff-toolkit >=0.14
@@ -16,7 +18,8 @@ dependencies:
   # Optional features
   - unyt
   - mbuild
-  - foyer >=0.11.3
+  # GMSO does not support Pydantic 2
+  # foyer >=0.11.3
   # Testing
   - mdtraj
   - intermol

openff/interchange/_tests/unit_tests/components/test_interchange.py

@@ -10,7 +10,6 @@
 )
 from openff.units import unit
 from openff.utilities.testing import skip_if_missing
-from pydantic import ValidationError
 
 from openff.interchange import Interchange
 from openff.interchange._tests import (
@@ -30,6 +29,11 @@
     SMIRNOFFHandlersNotImplementedError,
 )
 
+try:
+    from pydantic.v1 import ValidationError
+except ImportError:
+    from pydantic import ValidationError
+
 
 @pytest.mark.slow()
 class TestInterchange(_BaseTest):

openff/interchange/_tests/unit_tests/smirnoff/test_valence.py

@@ -15,7 +15,6 @@
     ImproperTorsionHandler,
 )
 from openff.units import unit
-from pydantic import ValidationError
 
 from openff.interchange import Interchange
 from openff.interchange._tests import _BaseTest
@@ -31,6 +30,11 @@
     _check_molecule_uniqueness,
 )
 
+try:
+    from pydantic.v1 import ValidationError
+except ImportError:
+    from pydantic import ValidationError
+
 
 class TestSMIRNOFFValenceCollections(_BaseTest):
     def test_bond_collection(self, water):

openff/interchange/common/_nonbonded.py

@@ -5,12 +5,16 @@
 
 from openff.models.types import FloatQuantity
 from openff.units import Quantity, unit
-from pydantic import Field, PrivateAttr
 
 from openff.interchange.components.potentials import Collection
 from openff.interchange.constants import _PME
 from openff.interchange.models import LibraryChargeTopologyKey, TopologyKey
 
+try:
+    from pydantic.v1 import Field, PrivateAttr
+except ImportError:
+    from pydantic import Field, PrivateAttr
+
 
 class _NonbondedCollection(Collection, abc.ABC):  # noqa
     type: str = "nonbonded"

openff/interchange/common/_valence.py

@@ -2,10 +2,14 @@
 from typing import Literal
 
 from openff.toolkit.topology.molecule import Atom
-from pydantic import Field
 
 from openff.interchange.components.potentials import Collection
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 
 class ConstraintCollection(Collection):
     """Collection storing constraint potentials as produced by a SMIRNOFF force field."""

openff/interchange/components/_base.py

@@ -5,10 +5,14 @@
 
 from openff.models.types import FloatQuantity
 from openff.units import unit
-from pydantic import Field
 
 from openff.interchange.components.potentials import Collection
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 
 class BaseBondHandler(Collection):
     """Base handler for storing generic bond interactions."""

openff/interchange/components/interchange.py

@@ -11,7 +11,6 @@
 from openff.toolkit import ForceField, Molecule, Topology
 from openff.units import unit
 from openff.utilities.utilities import has_package, requires_package
-from pydantic import Field, validator
 
 from openff.interchange._experimental import experimental
 from openff.interchange.common._nonbonded import ElectrostaticsCollection, vdWCollection
@@ -35,6 +34,11 @@
 from openff.interchange.smirnoff._virtual_sites import SMIRNOFFVirtualSiteCollection
 from openff.interchange.warnings import InterchangeDeprecationWarning
 
+try:
+    from pydantic.v1 import Field, validator
+except ImportError:
+    from pydantic import Field, validator
+
 if has_package("foyer"):
     from foyer.forcefield import Forcefield as FoyerForcefield
 if has_package("nglview"):

openff/interchange/components/mdconfig.py

@@ -4,14 +4,18 @@
 from openff.models.models import DefaultModel
 from openff.models.types import FloatQuantity
 from openff.units import unit
-from pydantic import Field
 
 from openff.interchange.constants import _PME
 from openff.interchange.exceptions import (
     UnsupportedCutoffMethodError,
     UnsupportedExportError,
 )
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 if TYPE_CHECKING:
     from openff.interchange import Interchange
 

openff/interchange/components/potentials.py

@@ -9,7 +9,6 @@
 from openff.models.types import ArrayQuantity, FloatQuantity
 from openff.units import unit
 from openff.utilities.utilities import has_package, requires_package
-from pydantic import Field, PrivateAttr, validator
 
 from openff.interchange.exceptions import MissingParametersError
 from openff.interchange.models import (
@@ -19,6 +18,11 @@
 )
 from openff.interchange.warnings import InterchangeDeprecationWarning
 
+try:
+    from pydantic.v1 import Field, PrivateAttr, validator
+except ImportError:
+    from pydantic import Field, PrivateAttr, validator
+
 if has_package("jax"):
     from jax import numpy as jax_numpy
 

openff/interchange/drivers/report.py

@@ -5,7 +5,6 @@
 from openff.models.models import DefaultModel
 from openff.models.types import FloatQuantity
 from openff.units import unit
-from pydantic import validator
 
 from openff.interchange.constants import kj_mol
 from openff.interchange.exceptions import (
@@ -14,6 +13,11 @@
     InvalidEnergyError,
 )
 
+try:
+    from pydantic.v1 import validator
+except ImportError:
+    from pydantic import validator
+
 _KNOWN_ENERGY_TERMS: set[str] = {
     "Bond",
     "Angle",

openff/interchange/foyer/_nonbonded.py

@@ -4,13 +4,17 @@
 from openff.toolkit.topology import Topology
 from openff.units import Quantity, unit
 from openff.utilities.utilities import has_package
-from pydantic import Field, PrivateAttr
 
 from openff.interchange.common._nonbonded import ElectrostaticsCollection, vdWCollection
 from openff.interchange.components.potentials import Potential
 from openff.interchange.foyer._base import _copy_params
 from openff.interchange.models import PotentialKey, TopologyKey
 
+try:
+    from pydantic.v1 import Field, PrivateAttr
+except ImportError:
+    from pydantic import Field, PrivateAttr
+
 if has_package("foyer"):
     from foyer.forcefield import Forcefield
 

openff/interchange/foyer/_valence.py

@@ -1,6 +1,5 @@
 from openff.toolkit.topology import Topology
 from openff.units import unit
-from pydantic import Field
 
 from openff.interchange.common._valence import (
     AngleCollection,
@@ -16,6 +15,11 @@
 )
 from openff.interchange.models import PotentialKey, TopologyKey
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 
 class FoyerHarmonicBondHandler(FoyerConnectedAtomsHandler, BondCollection):
     """Handler storing bond potentials as produced by a Foyer force field."""

openff/interchange/interop/gromacs/models/models.py

@@ -4,7 +4,11 @@
 from openff.models.models import DefaultModel
 from openff.models.types import ArrayQuantity, FloatQuantity
 from openff.units import unit
-from pydantic import Field, PositiveInt, PrivateAttr
+
+try:
+    from pydantic.v1 import Field, PositiveInt, PrivateAttr
+except ImportError:
+    from pydantic import Field, PositiveInt, PrivateAttr
 
 
 class GROMACSAtomType(DefaultModel):

openff/interchange/models.py

@@ -3,7 +3,11 @@
 from typing import Literal, Optional
 
 from openff.models.models import DefaultModel
-from pydantic import Field
+
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
 
 
 class TopologyKey(DefaultModel, abc.ABC):

openff/interchange/smirnoff/_nonbonded.py

@@ -13,7 +13,6 @@
     vdWHandler,
 )
 from openff.units import Quantity, unit
-from pydantic import Field
 
 from openff.interchange.common._nonbonded import (
     ElectrostaticsCollection,
@@ -39,6 +38,11 @@
 )
 from openff.interchange.smirnoff._base import SMIRNOFFCollection, T
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 ElectrostaticsHandlerType = Union[
     ElectrostaticsHandler,
     ToolkitAM1BCCHandler,

openff/interchange/smirnoff/_virtual_sites.py

@@ -7,7 +7,6 @@
     VirtualSiteHandler,
 )
 from openff.units import unit
-from pydantic import Field
 
 from openff.interchange.components.potentials import Potential
 from openff.interchange.components.toolkit import _validated_list_to_array
@@ -18,6 +17,11 @@
     SMIRNOFFvdWCollection,
 )
 
+try:
+    from pydantic.v1 import Field
+except ImportError:
+    from pydantic import Field
+
 # The use of `type` as a field name conflicts with the built-in `type()` when used with PEP 585
 _ListOfHandlerTypes = list[type[ParameterHandler]]