Added DualProgramArgs object.

coltonbh · Aug 18, 2023 · 90dc2e1 · 90dc2e1
1 parent 873c7f5
commit 90dc2e1
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Showing 4 changed files with 23 additions and 6 deletions.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -6,6 +6,10 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Added
+
+- `DualProgramArgs` object.
+
 ## [0.4.1]
 
 ### Fixed

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, QCProgramArgs, StructuredInputBase
+from .inputs_base import DualProgramArgs, InputBase, QCProgramArgs, StructuredInputBase
 from .molecule import Molecule
 
 __all__ = [
@@ -50,7 +50,7 @@ class ProgramInput(StructuredInputBase, QCProgramArgs):
     """
 
 
-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: QCProgramArgs
-    subprogram: str
-
 
 if __name__ == "__main__":
     # Test geometry optimization input

diff --git a/qcio/models/inputs_base.py b/qcio/models/inputs_base.py
@@ -16,6 +16,7 @@
     "QCProgramArgs",
     "InputBase",
     "StructuredInputBase",
+    "DualProgramArgs",
 ]
 
 
@@ -69,7 +70,7 @@ class Model(BaseModel):
 
 
 class QCProgramArgs(ProgramArgs):
-    """Core arguments for a QC program. Breaks out model from keywords.
+    """Core arguments for a calculation on a molecule. Breaks out model from keywords.
 
     Attributes:
         model: The model for the quantum chemistry calculation.
@@ -78,6 +79,18 @@ class QCProgramArgs(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.