BUG: Ensure that no FrozenSettings are modified

nlesc-nano · Mar 15, 2022 · cf586ab · cf586ab
1 parent 83bc825
commit cf586ab
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/nanoCAT/asa/md_asa.py b/nanoCAT/asa/md_asa.py
@@ -319,7 +319,7 @@ def _get_neutral_psf(psf: PSFContainer, frag_neutral: Molecule, frag_count: int)
 
 def _md2opt(s: Settings) -> Settings:
     """Convert CP2K MD settings to CP2K geometry optimization settings."""
-    s2 = s.copy()
+    s2 = Settings(s)
     del s2.input.motion.md
     s2.input['global'].run_type = 'geometry_optimization'