Merge pull request #403 from ACEsuit/no_overwrite_REF_energy

Fix bug that overwrote REF_* keys when those were the explicitly specified keys for the training reference quantities

mace/data/utils.py

@@ -212,45 +212,52 @@ def load_from_xyz(
 ) -> Tuple[Dict[int, float], Configurations]:
     atoms_list = ase.io.read(file_path, index=":")
 
+    energy_from_calc = False
+    forces_from_calc = False
+    stress_from_calc = False
+
     # Perform initial checks and log warnings
     if energy_key == "energy":
         logging.info(
-            "Using energy_key 'energy' is unsafe, consider using a different key, rewriting energies to 'REF_energy'"
+            "Using energy_key 'energy' is unsafe, consider using a different key, rewriting energies to '_REF_energy'"
         )
-        energy_key = "REF_energy"
+        energy_from_calc = True
+        energy_key = "_REF_energy"
 
     if forces_key == "forces":
         logging.info(
-            "Using forces_key 'forces' is unsafe, consider using a different key, rewriting forces to 'REF_forces'"
+            "Using forces_key 'forces' is unsafe, consider using a different key, rewriting forces to '_REF_forces'"
         )
-        forces_key = "REF_forces"
+        forces_from_calc = True
+        forces_key = "_REF_forces"
 
     if stress_key == "stress":
         logging.info(
-            "Using stress_key 'stress' is unsafe, consider using a different key, rewriting stress to 'REF_stress'"
+            "Using stress_key 'stress' is unsafe, consider using a different key, rewriting stress to '_REF_stress'"
         )
-        stress_key = "REF_stress"
+        stress_from_calc = True
+        stress_key = "_REF_stress"
 
     for atoms in atoms_list:
-        if energy_key == "REF_energy":
+        if energy_from_calc:
             try:
-                atoms.info["REF_energy"] = atoms.get_potential_energy()
+                atoms.info["_REF_energy"] = atoms.get_potential_energy()
             except Exception as e:  # pylint: disable=W0703
                 logging.warning(f"Failed to extract energy: {e}")
-                atoms.info["REF_energy"] = None
+                atoms.info["_REF_energy"] = None
 
-        if forces_key == "REF_forces":
+        if forces_from_calc:
             try:
-                atoms.info["REF_forces"] = atoms.get_forces()
+                atoms.info["_REF_forces"] = atoms.get_forces()
             except Exception as e:  # pylint: disable=W0703
                 logging.warning(f"Failed to extract forces: {e}")
-                atoms.info["REF_forces"] = None
+                atoms.info["_REF_forces"] = None
 
-        if stress_key == "REF_stress":
+        if stress_from_calc:
             try:
-                atoms.info["REF_stress"] = atoms.get_stress()
+                atoms.info["_REF_stress"] = atoms.get_stress()
             except Exception as e:  # pylint: disable=W0703
-                atoms.info["REF_stress"] = None
+                atoms.info["_REF_stress"] = None
 
     if not isinstance(atoms_list, list):
         atoms_list = [atoms_list]