diff --git a/environment.yml b/environment.yml
index dcd05a2..066e1f9 100644
--- a/environment.yml
+++ b/environment.yml
@@ -15,6 +15,7 @@ dependencies:
 
   # Computational chemistry
   - packmol
+  - cp2k # comment if using gpu cp2k
 
 # Pip packages for all of them
   - pip: