Pass missing species kwarg.

chemle · Oct 17, 2024 · 0427cec · 0427cec
1 parent afc02b9
commit 0427cec
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/emle/calculator.py b/emle/calculator.py
@@ -418,6 +418,7 @@ def __init__(
         self._emle = _EMLE(
             model=model,
             method=method,
+            species=species,
             alpha_mode=alpha_mode,
             atomic_numbers=atomic_numbers,
             mm_charges=self._mm_charges,
@@ -794,6 +795,7 @@ def __init__(
             # Create an MM EMLE model for interpolation.
             self._emle_mm = _EMLE(
                 model=model,
+                species=species,
                 alpha_mode=alpha_mode,
                 atomic_numbers=atomic_numbers,
                 method="mm",