Fix duplicate model_paths

stfc · Mar 5, 2024 · f77883f · f77883f
1 parent 5d6235f
commit f77883f
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Showing 2 changed files with 12 additions and 2 deletions.
diff --git a/janus_core/mlip_calculators.py b/janus_core/mlip_calculators.py
@@ -58,15 +58,15 @@ def choose_calculator(
         from mace.calculators import mace_mp
 
         kwargs.setdefault("default_dtype", "float64")
-        kwargs.setdefault("model", "small")
+        kwargs["model"] = kwargs.pop("model_paths", "small")
         calculator = mace_mp(**kwargs)
 
     elif architecture == "mace_off":
         from mace import __version__
         from mace.calculators import mace_off
 
         kwargs.setdefault("default_dtype", "float64")
-        kwargs.setdefault("model", "small")
+        kwargs["model"] = kwargs.pop("model_paths", "small")
         calculator = mace_off(**kwargs)
 
     elif architecture == "m3gnet":

diff --git a/tests/test_mlip_calculators.py b/tests/test_mlip_calculators.py
@@ -14,6 +14,16 @@
     ),
     ("mace_off", "cpu", {}),
     ("mace_mp", "cpu", {}),
+    (
+        "mace_mp",
+        "cpu",
+        {"model_paths": Path(__file__).parent / "models" / "mace_mp_small.model"},
+    ),
+    (
+        "mace_off",
+        "cpu",
+        {"model_paths": "small"},
+    ),
 ]
 
 test_data_extras = [("m3gnet", "cpu"), ("chgnet", "")]