Config fix (#737)

* config fix

* config compatibility in ase calc

* check if eval_metrics is present

* handle existing empty loss_functions dicts

src/fairchem/core/common/relaxation/ase_utils.py

@@ -168,13 +168,7 @@ def __init__(
         config["model"]["otf_graph"] = True
 
         ### backwards compatability with OCP v<2.0
-        ### TODO: better format check for older configs
-        ### Taken from base_trainer
-        if not config.get("loss_functions"):
-            logging.warning(
-                "Detected old config, converting to new format. Consider updating to avoid potential incompatibilities."
-            )
-            config = update_config(config)
+        config = update_config(config)
 
         # Save config so obj can be transported over network (pkl)
         self.config = copy.deepcopy(config)

src/fairchem/core/common/utils.py

@@ -1176,11 +1176,29 @@ def irreps_sum(ang_mom: int) -> int:
 
 def update_config(base_config):
     """
-    Configs created prior to OCP 2.0 are organized a little different than they
+    Configs created prior to FAIRChem/OCP 2.0 are organized a little different than they
     are now. Update old configs to fit the new expected structure.
     """
+    ### TODO: better format check for older configs
+    # some configs have a loss_functions key with an empty dictionary, those need to be updated as well
+    if len(base_config.get("loss_functions", {})) > 0:
+        return base_config
+
+    logging.warning(
+        "Detected old config, converting to new format. Consider updating to avoid potential incompatibilities."
+    )
+
+    # do we need a copy?
     config = copy.deepcopy(base_config)
 
+    # initial fairchem/ocp 2.0 configs renamed loss_functions -> loss_fns and evaluation_metrics -> eval_metrics
+    # so some checkpoints may have configs in new format with the exception of renamed loss_funs and eval_metrics
+    if "loss_fns" in config:
+        config["loss_functions"] = config.pop("loss_fns")
+        if "eval_metrics" in config:
+            config["evaluation_metrics"] = config.pop("eval_metrics")
+        return config
+
     # If config["dataset"]["format"] is missing, get it from the task (legacy location).
     # If it is not there either, default to LMDB.
     config["dataset"]["format"] = config["dataset"].get(

src/fairchem/core/trainers/base_trainer.py

@@ -169,12 +169,7 @@ def __init__(
             os.makedirs(self.config["cmd"]["logs_dir"], exist_ok=True)
 
         ### backwards compatability with OCP v<2.0
-        ### TODO: better format check for older configs
-        if not self.config.get("loss_functions"):
-            logging.warning(
-                "Detected old config, converting to new format. Consider updating to avoid potential incompatibilities."
-            )
-            self.config = update_config(self.config)
+        self.config = update_config(self.config)
 
         if distutils.is_master():
             logging.info(yaml.dump(self.config, default_flow_style=False))