Update python/mrchem/api.py

Gabrielgerez · robertodr · web-flow · commit bfc18a49e6dd · 2023-11-24T14:34:42.000+01:00
Co-authored-by: Roberto Di Remigio Eikås &lt;robertodr@users.noreply.github.com&gt;
diff --git a/python/mrchem/api.py b/python/mrchem/api.py
@@ -128,7 +128,7 @@ def write_molecule(user_dict, origin):
         "coords": mol.get_coords_in_program_syntax(),
     }
     
-    if (user_dict["WaveFunction"]["environment"].lower()).split("_")[0] == "pcm":
+    if "pcm" in user_dict["WaveFunction"]["environment"].lower():
         mol_dict["cavity"] = {
             "spheres": mol.get_cavity_in_program_syntax(),
         }

Original file line number	Diff line number	Diff line change
`@@ -128,7 +128,7 @@ def write_molecule(user_dict, origin):`
`128`	`128`	`"coords": mol.get_coords_in_program_syntax(),`
`129`	`129`	`}`
`130`	`130`
`131`		`- if (user_dict["WaveFunction"]["environment"].lower()).split("_")[0] == "pcm":`
	`131`	`+ if "pcm" in user_dict["WaveFunction"]["environment"].lower():`
`132`	`132`	`mol_dict["cavity"] = {`
`133`	`133`	`"spheres": mol.get_cavity_in_program_syntax(),`
`134`	`134`	`}`