Provide "species" from model params to EMLEBase

chemle · Oct 22, 2024 · 197b6d4 · 197b6d4
1 parent 760ac56
commit 197b6d4
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/emle/models/_emle.py b/emle/models/_emle.py
@@ -348,7 +348,7 @@ def __init__(
             aev_computer=self._aev_computer,
             aev_mask=aev_mask,
             alpha_mode=self._alpha_mode,
-            species=self._species,
+            species=params.get("species", self._species),
             device=device,
             dtype=dtype,
         )