From 0427cec28470f47c52b3eaf856eb610ad2bd60e0 Mon Sep 17 00:00:00 2001
From: Lester Hedges <lester.hedges@gmail.com>
Date: Thu, 17 Oct 2024 21:41:21 +0100
Subject: [PATCH] Pass missing species kwarg.

---
 emle/calculator.py | 2 ++
 1 file changed, 2 insertions(+)

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",