post-Christmas, mostly opt/td edits

MolSSI · Jan 14, 2025 · 56da323 · 56da323
1 parent 3e14768
commit 56da323
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Showing 4 changed files with 15 additions and 12 deletions.
diff --git a/docs/changelog.rst b/docs/changelog.rst
@@ -38,6 +38,10 @@ New Features
 Enhancements
 ++++++++++++
 - (:pr:`364`) 
+- (:pr:`364`) 
+- (:pr:`364`) 
+- (:pr:`364`) main storage for ``v2.TorsionDriveResult`` moved from ``optimization_history`` to ``scan_results``.
+- (:pr:`364`) ``v2.TorsionDriveInput.initial_molecule`` restored from ``initial_molecules``.
 - (:pr:`364`) default of OptimizationProtocol.trajectory_results changed to "none" from "all" in v1. much info can now come from properties.
 - (:pr:`364`) v2.OptimizationProtocol renamed trajectory_results from trajectory in accordance with the protocol naming the controlled field. no default change yet.
 - (:pr:`364`) v1/v2: import ElectronShell, BasisCenter, ECPPotential from top level models

diff --git a/qcelemental/models/v1/procedures.py b/qcelemental/models/v1/procedures.py
@@ -450,7 +450,7 @@ def convert_v(
             dtop = {}
             dtop["provenance"] = dself.pop("provenance")
             dself.pop("initial_molecule")
-            dtop["initial_molecules"] = [mol.convert_v(target_version) for mol in self.initial_molecule]
+            dtop["initial_molecule"] = [mol.convert_v(target_version) for mol in self.initial_molecule]
             dtop["specification"] = tdspec
             dself.pop("schema_name")
             dself.pop("schema_version")
@@ -548,7 +548,7 @@ def convert_v(
             dtop["final_energies"] = dself.pop("final_energies")
             dself.pop("final_molecules")
             dtop["final_molecules"] = {k: m.convert_v(target_version) for k, m in self.final_molecules.items()}
-            dtop["optimization_history"] = {
+            dtop["scan_results"] = {
                 k: [opthist_class(**res).convert_v(target_version) for res in lst]
                 for k, lst in dself["optimization_history"].items()
             }

diff --git a/qcelemental/models/v2/torsion_drive.py b/qcelemental/models/v2/torsion_drive.py
@@ -124,7 +124,7 @@ class TorsionDriveInput(ProtoModel):
     )
 
     id: Optional[str] = None
-    initial_molecules: conlist(item_type=Molecule, min_length=1) = Field(
+    initial_molecule: conlist(item_type=Molecule, min_length=1) = Field(
         ..., description="The starting molecule(s) for the torsion drive."
     )
 
@@ -154,8 +154,7 @@ def convert_v(
             dself.pop("schema_version")  # changed in v1
             dself.pop("id")  # unused in v1
             dself["extras"] = dself["specification"].pop("extras")
-            dself.pop("initial_molecules")
-            dself["initial_molecule"] = [m.convert_v(target_version) for m in self.initial_molecules]
+            dself["initial_molecule"] = [m.convert_v(target_version) for m in self.initial_molecule]
             dself["keywords"] = dself["specification"].pop("keywords")
             dself["keywords"].pop("schema_name")  # unused in v1
 
@@ -202,7 +201,7 @@ class TorsionDriveResult(ProtoModel):
     final_molecules: Dict[str, Molecule] = Field(
         ..., description="The final molecule at each angle of the TorsionDrive scan."
     )
-    optimization_history: Dict[str, List[OptimizationResult]] = Field(
+    scan_results: Dict[str, List[OptimizationResult]] = Field(
         ...,
         description="The map of each angle of the TorsionDrive scan to each optimization computations.",
     )
@@ -226,7 +225,7 @@ class TorsionDriveResult(ProtoModel):
     )
     provenance: Provenance = Field(..., description=str(Provenance.__doc__))
 
-    @field_validator("optimization_history")  # TODO "scan_results")
+    @field_validator("scan_results")
     @classmethod
     def _scan_protocol(cls, v, info):
         # Do not propogate validation errors
@@ -269,7 +268,7 @@ def convert_v(
         dself = self.model_dump()
         if target_version == 1:
             try:
-                opthist_class = next(iter(self.optimization_history.values()))[0].__class__
+                opthist_class = next(iter(self.scan_results.values()))[0].__class__
             except StopIteration:
                 opthist_class = None
             dtop = {}
@@ -284,9 +283,9 @@ def convert_v(
             dtop["final_molecules"] = {k: m.convert_v(target_version) for k, m in self.final_molecules.items()}
             dtop["optimization_history"] = {
                 k: [opthist_class(**res).convert_v(target_version) for res in lst]
-                for k, lst in dself["optimization_history"].items()
+                for k, lst in dself["scan_results"].items()
             }
-            dself.pop("optimization_history")
+            dself.pop("scan_results")
 
             dself.pop("id")  # unused in v1
             dself.pop("native_files")  # new in v2

diff --git a/qcelemental/tests/test_model_results.py b/qcelemental/tests/test_model_results.py
@@ -254,7 +254,7 @@ def torsiondrive_data_fixture(ethane_data_fixture, optimization_data_fixture, re
 
     if "v2" in request.node.name:
         input_data = {
-            "initial_molecules": [ethane] * 2,
+            "initial_molecule": [ethane] * 2,
             "specification": {
                 "keywords": {"dihedrals": [(2, 0, 1, 5)], "grid_spacing": [180]},
                 "specification": {
@@ -294,7 +294,7 @@ def torsiondrive_data_fixture(ethane_data_fixture, optimization_data_fixture, re
             "provenance": {"creator": "qcel"},
             "final_energies": {"180": -2.3, "0": -4.5},
             "final_molecules": {"180": ethane, "0": ethane},
-            "optimization_history": {"180": [optres, optres], "0": [optres]},
+            "scan_results": {"180": [optres, optres], "0": [optres]},
         }
     else:
         ret = {