diff --git a/emle/calculator.py b/emle/calculator.py index a65b328..c20044a 100644 --- 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",