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jthorton committed Dec 20, 2023
1 parent 0844b24 commit c9cc1da
Showing 1 changed file with 6 additions and 1 deletion.
7 changes: 6 additions & 1 deletion qcengine/procedures/torsiondrive.py
Original file line number Diff line number Diff line change
Expand Up @@ -187,7 +187,12 @@ def _spawn_optimization(
keywords = input_model.optimization_spec.keywords
keywords.setdefault("constraints", {})
keywords["constraints"].setdefault("set", [])
keywords["constraints"]["set"].extend([{"type": "dihedral", "indices": dihedral, "value": int(angle)} for dihedral, angle in zip(dihedrals, angles)])
keywords["constraints"]["set"].extend(
[
{"type": "dihedral", "indices": dihedral, "value": int(angle)}
for dihedral, angle in zip(dihedrals, angles)
]
)

input_data = OptimizationInput(
keywords=keywords,
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