Support independent AEC and BAC keys in the QM corrections script

Updated the logic for retrieving QM corrections to handle separate keys for atom energy corrections (AEC) and bond additivity corrections (BAC). This ensures that corrections can be resolved independently if they are stored under different level-of-theory definitions in the RMG database.

Key changes include:
- Updated the script to process `aec_key` and `bac_key` independently.
- Maintained backward compatibility by using `matched_key` as a fallback for `aec_key`.
- Modified BAC retrieval to utilize the dedicated `bac_key`.

Support backward compatibility for BAC keys in the QM corrections script

Updated the logic for retrieving QM corrections to handle legacy input formats where atom and bond corrections are not defined as independent keys.

Key changes include:
- Maintained backward compatibility by using `matched_key` as a fallback for `bac_key`, mirroring the existing behavior for `aec_key`.

Author: calvinp0

arc/scripts/get_qm_corrections.py

@@ -44,24 +44,24 @@ def _lot_from_string(lot_str):
 def main(input_path, output_path):
     """Look up AEC and BAC for the given level of theory key."""
     params = read_yaml_file(input_path) or {}
-    matched_key = params.get('matched_key')
     bac_type = params.get('bac_type')
 
     result = {'aec': None, 'bac': None}
 
-    if not matched_key:
-        save_yaml_file(output_path, result)
-        return
+    # Support both old format (single matched_key) and new format (separate aec_key/bac_key)
+    aec_key = params.get('aec_key') or params.get('matched_key')
+    bac_key = params.get('bac_key') or params.get('matched_key')
 
-    lot = _lot_from_string(matched_key)
+    if aec_key:
+        lot = _lot_from_string(aec_key)
+        aec = atom_energies.get(lot)
+        if aec is not None:
+            result['aec'] = {str(k): float(v) for k, v in aec.items()}
 
-    aec = atom_energies.get(lot)
-    if aec is not None:
-        result['aec'] = {str(k): float(v) for k, v in aec.items()}
-
-    if bac_type in ('p', 'm'):
+    if bac_key and bac_type in ('p', 'm'):
+        bac_lot = _lot_from_string(bac_key)
         bac_dict = pbac if bac_type == 'p' else mbac
-        bac = bac_dict.get(lot)
+        bac = bac_dict.get(bac_lot)
         if bac is not None:
             result['bac'] = {str(k): float(v) for k, v in bac.items()}