Add DualProgramArgs

coltonbh · Aug 18, 2023 · 7b79956 · 7b79956
1 parent 04d7cc1
commit 7b79956
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Showing 3 changed files with 22 additions and 9 deletions.
diff --git a/qcio/__init__.py b/qcio/__init__.py
@@ -24,4 +24,7 @@
     "SinglePointComputedProps",
     "Wavefunction",
     "ProgramFailure",
+    "ProgramArgs",
+    "QCProgramArgs",
+    "DualProgramArgs",
 ]
diff --git a/qcio/models/inputs.py b/qcio/models/inputs.py
@@ -4,7 +4,7 @@
 
 from typing_extensions import Self
 
-from .inputs_base import InputBase, ProgramArgs, ProgramArgsModel, StructuredInputBase
+from .inputs_base import DualProgramArgs, InputBase, QCProgramArgs, StructuredInputBase
 from .molecule import Molecule
 
 __all__ = [
@@ -35,7 +35,7 @@ def from_directory(cls, directory: Union[Path, str], **kwargs) -> Self:
         return obj
 
 
-class ProgramInput(StructuredInputBase, ProgramArgsModel):
+class ProgramInput(StructuredInputBase, QCProgramArgs):
     """Input for a single point calculation.
 
     Attributes:
@@ -50,7 +50,7 @@ class ProgramInput(StructuredInputBase, ProgramArgsModel):
     """
 
 
-class DualProgramInput(StructuredInputBase, ProgramArgs):
+class DualProgramInput(StructuredInputBase, DualProgramArgs):
     """Input for a two program calculation.
 
     Attributes:
@@ -64,9 +64,6 @@ class DualProgramInput(StructuredInputBase, ProgramArgs):
             development and scratch space.
     """
 
-    subprogram_args: ProgramArgsModel
-    subprogram: str
-
 
 if __name__ == "__main__":
     # Test geometry optimization input
@@ -86,7 +83,7 @@ class DualProgramInput(StructuredInputBase, ProgramArgs):
                 [-1.2, 0.0, 0.0],
             ],
         ),
-        subprogram_args=ProgramArgsModel(
+        subprogram_args=QCProgramArgs(
             keywords={"purify": "no"},
             model=Model(**{"method": "b3lyp", "basis": "6-31g"}),
         ),

diff --git a/qcio/models/inputs_base.py b/qcio/models/inputs_base.py
@@ -13,9 +13,10 @@
     "Model",
     "CalcType",
     "ProgramArgs",
-    "ProgramArgsModel",
+    "QCProgramArgs",
     "InputBase",
     "StructuredInputBase",
+    "DualProgramArgs",
 ]
 
 
@@ -68,7 +69,7 @@ class Model(BaseModel):
     basis: Optional[str] = None
 
 
-class ProgramArgsModel(ProgramArgs):
+class QCProgramArgs(ProgramArgs):
     """Core arguments for a calculation on a molecule. Breaks out model from keywords.
 
     Attributes:
@@ -78,6 +79,18 @@ class ProgramArgsModel(ProgramArgs):
     model: Model
 
 
+class DualProgramArgs(ProgramArgs):
+    """Core arguments for a DualProgramInput without calctype and molecule.
+
+    Attributes:
+        subprogram_args: The input arguments for the subprogram.
+        subprogram: The name of the subprogram to be used.
+    """
+
+    subprogram_args: QCProgramArgs
+    subprogram: str
+
+
 class StructuredInputBase(ProgramArgs):
     """Base class for all structured qcio input classes.