internal classes to pyd v2 api

qcengine/compute.py

@@ -13,10 +13,7 @@
 from .util import compute_wrapper, environ_context, handle_output_metadata, model_wrapper
 
 if TYPE_CHECKING:
-    try:
-        from pydantic.v1.main import BaseModel
-    except ImportError:
-        from pydantic.main import BaseModel
+    from pydantic.main import BaseModel
     from qcelemental.models import AtomicResult
 
 

qcengine/config.py

@@ -9,10 +9,8 @@
 import socket
 from typing import Any, Dict, Optional, Union
 
-try:
-    import pydantic.v1 as pydantic
-except ImportError:
-    import pydantic
+from pydantic import BaseModel, Field
+from pydantic_settings import BaseSettings, SettingsConfigDict
 
 from .extras import get_information
 
@@ -69,7 +67,7 @@ def get_global(key: Optional[str] = None) -> Union[str, Dict[str, Any]]:
         return _global_values[key]
 
 
-class NodeDescriptor(pydantic.BaseModel):
+class NodeDescriptor(BaseModel):
     """
     Description of an individual node
     """
@@ -83,7 +81,7 @@ class NodeDescriptor(pydantic.BaseModel):
     memory_safety_factor: int = 10  # Percentage of memory as a safety factor
 
     # Specifications
-    ncores: Optional[int] = pydantic.Field(
+    ncores: Optional[int] = Field(
         None,
         description="""Number of cores accessible to each task on this node
     
@@ -93,7 +91,7 @@ class NodeDescriptor(pydantic.BaseModel):
     retries: int = 0
 
     # Cluster options
-    is_batch_node: bool = pydantic.Field(
+    is_batch_node: bool = Field(
         False,
         help="""Whether the node running QCEngine is a batch node
     
@@ -108,7 +106,7 @@ class NodeDescriptor(pydantic.BaseModel):
     ``mpiexec_command`` must always be used even for serial jobs (e.g., getting the version number)
     """,
     )
-    mpiexec_command: Optional[str] = pydantic.Field(
+    mpiexec_command: Optional[str] = Field(
         None,
         description="""Invocation for launching node-parallel tasks with MPI
         
@@ -149,27 +147,24 @@ class Config:
         extra = "forbid"
 
 
-class TaskConfig(pydantic.BaseSettings):
+class TaskConfig(BaseSettings):
     """Description of the configuration used to launch a task."""
 
     # Specifications
-    ncores: int = pydantic.Field(None, description="Number cores per task on each node")
-    nnodes: int = pydantic.Field(None, description="Number of nodes per task")
-    memory: float = pydantic.Field(
-        None, description="Amount of memory in GiB (2^30 bytes; not GB = 10^9 bytes) per node."
-    )
+    ncores: int = Field(None, description="Number cores per task on each node")
+    nnodes: int = Field(None, description="Number of nodes per task")
+    memory: float = Field(None, description="Amount of memory in GiB (2^30 bytes; not GB = 10^9 bytes) per node.")
     scratch_directory: Optional[str]  # What location to use as scratch
     retries: int  # Number of retries on random failures
     mpiexec_command: Optional[str]  # Command used to launch MPI tasks, see NodeDescriptor
     use_mpiexec: bool = False  # Whether it is necessary to use MPI to run an executable
-    cores_per_rank: int = pydantic.Field(1, description="Number of cores per MPI rank")
-    scratch_messy: bool = pydantic.Field(
-        False, description="Leave scratch directory and contents on disk after completion."
-    )
+    cores_per_rank: int = Field(1, description="Number of cores per MPI rank")
+    scratch_messy: bool = Field(False, description="Leave scratch directory and contents on disk after completion.")
 
-    class Config(pydantic.BaseSettings.Config):
-        extra = "forbid"
-        env_prefix = "QCENGINE_"
+    model_config = SettingsConfigDict(
+        extra="forbid",
+        env_prefix="QCENGINE_",
+    )
 
 
 def _load_defaults() -> None:

qcengine/procedures/berny.py

@@ -2,7 +2,7 @@
 import sys
 import traceback
 from io import StringIO
-from typing import Any, Dict, Union
+from typing import Any, ClassVar, Dict, Union
 
 import numpy as np
 from qcelemental.models import FailedOperation, OptimizationInput, OptimizationResult
@@ -16,7 +16,7 @@
 
 
 class BernyProcedure(ProcedureHarness):
-    _defaults = {"name": "Berny", "procedure": "optimization"}
+    _defaults: ClassVar[Dict[str, Any]] = {"name": "Berny", "procedure": "optimization"}
 
     def found(self, raise_error: bool = False) -> bool:
         return which_import(

qcengine/procedures/geometric.py

@@ -1,4 +1,4 @@
-from typing import Any, Dict, Union
+from typing import Any, ClassVar, Dict, Union
 
 from qcelemental.models import OptimizationInput, OptimizationResult
 from qcelemental.util import safe_version, which_import
@@ -8,13 +8,10 @@
 
 class GeometricProcedure(ProcedureHarness):
 
-    _defaults = {"name": "geomeTRIC", "procedure": "optimization"}
+    _defaults: ClassVar[Dict[str, Any]] = {"name": "geomeTRIC", "procedure": "optimization"}
 
     version_cache: Dict[str, str] = {}
 
-    class Config(ProcedureHarness.Config):
-        pass
-
     def found(self, raise_error: bool = False) -> bool:
         return which_import(
             "geometric",

qcengine/procedures/model.py

@@ -1,10 +1,7 @@
 import abc
 from typing import Any, Dict, Union
 
-try:
-    from pydantic.v1 import BaseModel
-except ImportError:
-    from pydantic import BaseModel
+from pydantic import BaseModel, ConfigDict
 
 from ..util import model_wrapper
 
@@ -14,9 +11,10 @@ class ProcedureHarness(BaseModel, abc.ABC):
     name: str
     procedure: str
 
-    class Config:
-        allow_mutation: False
-        extra: "forbid"
+    model_config = ConfigDict(
+        frozen=True,
+        extra="forbid",
+    )
 
     def __init__(self, **kwargs):
         super().__init__(**{**self._defaults, **kwargs})

qcengine/procedures/nwchem_opt/__init__.py

@@ -1,4 +1,4 @@
-from typing import Any, Dict, Union
+from typing import Any, ClassVar, Dict, Union
 
 from qcelemental.models import AtomicInput, OptimizationInput, OptimizationResult, Provenance
 
@@ -12,10 +12,7 @@
 class NWChemDriverProcedure(ProcedureHarness):
     """Structural relaxation using NWChem's optimizer"""
 
-    _defaults = {"name": "NWChemDriver", "procedure": "optimization"}
-
-    class Config(ProcedureHarness.Config):
-        pass
+    _defaults: ClassVar[Dict[str, Any]] = {"name": "NWChemDriver", "procedure": "optimization"}
 
     def found(self, raise_error: bool = False) -> bool:
         nwc_harness = NWChemHarness()

qcengine/procedures/optking.py

@@ -1,4 +1,4 @@
-from typing import Any, Dict, Union
+from typing import Any, ClassVar, Dict, Union
 
 from qcelemental.models import OptimizationInput, OptimizationResult
 from qcelemental.util import safe_version, which_import
@@ -8,13 +8,10 @@
 
 class OptKingProcedure(ProcedureHarness):
 
-    _defaults = {"name": "OptKing", "procedure": "optimization"}
+    _defaults: ClassVar[Dict[str, Any]] = {"name": "OptKing", "procedure": "optimization"}
 
     version_cache: Dict[str, str] = {}
 
-    class Config(ProcedureHarness.Config):
-        pass
-
     def found(self, raise_error: bool = False) -> bool:
         return which_import(
             "optking",

qcengine/procedures/torsiondrive.py

@@ -1,7 +1,7 @@
 import io
 from collections import defaultdict
 from contextlib import redirect_stderr, redirect_stdout
-from typing import TYPE_CHECKING, Any, Dict, List, Tuple, Union
+from typing import TYPE_CHECKING, Any, ClassVar, Dict, List, Tuple, Union
 
 import numpy as np
 from qcelemental.models import FailedOperation, Molecule
@@ -16,10 +16,7 @@
 
 class TorsionDriveProcedure(ProcedureHarness):
 
-    _defaults = {"name": "TorsionDrive", "procedure": "torsiondrive"}
-
-    class Config(ProcedureHarness.Config):
-        pass
+    _defaults: ClassVar[Dict[str, Any]] = {"name": "TorsionDrive", "procedure": "torsiondrive"}
 
     def found(self, raise_error: bool = False) -> bool:
         return which_import(

qcengine/programs/adcc.py

@@ -1,7 +1,7 @@
 """
 Calls adcc
 """
-from typing import TYPE_CHECKING, Dict
+from typing import TYPE_CHECKING, Any, ClassVar, Dict
 
 from qcelemental.models import AtomicResult, BasisSet, Provenance
 from qcelemental.util import safe_version, which_import
@@ -19,7 +19,7 @@
 
 
 class AdccHarness(ProgramHarness):
-    _defaults = {
+    _defaults: ClassVar[Dict[str, Any]] = {
         "name": "adcc",
         "scratch": False,
         "thread_safe": False,
@@ -29,9 +29,6 @@ class AdccHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         """Whether adcc harness is ready for operation.

qcengine/programs/cfour/runner.py

@@ -41,9 +41,6 @@ class CFOURHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         return which(

qcengine/programs/dftd3.py

@@ -40,9 +40,6 @@ class DFTD3Harness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         return which(

qcengine/programs/dftd_ng.py

@@ -31,9 +31,6 @@ class DFTD4Harness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         """Check for the availability of the Python API of dftd4"""
@@ -195,9 +192,6 @@ class SDFTD3Harness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         """Check for the availability of the Python API of dftd3"""

qcengine/programs/gamess/runner.py

@@ -42,9 +42,6 @@ class GAMESSHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         return which(

qcengine/programs/gcp.py

@@ -39,9 +39,6 @@ class GCPHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         return which(

qcengine/programs/model.py

@@ -1,12 +1,8 @@
 import abc
 import logging
-from typing import Any, Dict, List, Optional, Tuple, Union
-
-try:
-    from pydantic.v1 import BaseModel
-except ImportError:
-    from pydantic import BaseModel
+from typing import Any, ClassVar, Dict, List, Optional, Tuple, Union
 
+from pydantic import BaseModel, ConfigDict
 from qcelemental.models import AtomicInput, AtomicResult, FailedOperation
 
 from qcengine.config import TaskConfig
@@ -17,18 +13,19 @@
 
 class ProgramHarness(BaseModel, abc.ABC):
 
-    _defaults: Dict[str, Any] = {}
+    _defaults: ClassVar[Dict[str, Any]] = {}
     name: str
     scratch: bool
     thread_safe: bool
     thread_parallel: bool
     node_parallel: bool
     managed_memory: bool
-    extras: Optional[Dict[str, Any]]
+    extras: Optional[Dict[str, Any]] = None
 
-    class Config:
-        allow_mutation: False
-        extra: "forbid"
+    model_config = ConfigDict(
+        frozen=True,
+        extra="forbid",
+    )
 
     def __init__(self, **kwargs):
         super().__init__(**{**self._defaults, **kwargs})

qcengine/programs/molpro.py

@@ -3,7 +3,7 @@
 """
 
 import string
-from typing import Any, Dict, List, Optional, Set, Tuple
+from typing import Any, ClassVar, Dict, List, Optional, Set, Tuple
 from xml.etree import ElementTree as ET
 
 from qcelemental.models import AtomicResult
@@ -15,7 +15,7 @@
 
 
 class MolproHarness(ProgramHarness):
-    _defaults: Dict[str, Any] = {
+    _defaults: ClassVar[Dict[str, Any]] = {
         "name": "Molpro",
         "scratch": True,
         "thread_safe": False,
@@ -63,9 +63,6 @@ class MolproHarness(ProgramHarness):
     # _unrestricted_post_hf_methods: Set[str] = {"UMP2", "UCCSD", "UCCSD(T)"}
     _post_hf_methods: Set[str] = {*_restricted_post_hf_methods}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     def found(self, raise_error: bool = False) -> bool:
         return which(
             "molpro", return_bool=True, raise_error=raise_error, raise_msg="Please install via https://www.molpro.net/"

qcengine/programs/mopac.py

@@ -24,9 +24,6 @@ class MopacHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     def __init__(self, **kwargs):
         extras = {  # All units taken from within MOPAC
             "bohr_to_angstroms": 0.5291772083,

qcengine/programs/mp2d.py

@@ -31,9 +31,6 @@ class MP2DHarness(ProgramHarness):
     }
     version_cache: Dict[str, str] = {}
 
-    class Config(ProgramHarness.Config):
-        pass
-
     @staticmethod
     def found(raise_error: bool = False) -> bool:
         return which(