From 87a1986b538eaafd75fbaa55921bb0d0b3515f38 Mon Sep 17 00:00:00 2001
From: Niklas Gebauer <2736079+NiklasGebauer@users.noreply.github.com>
Date: Fri, 25 Oct 2024 15:59:36 +0200
Subject: [PATCH] Update cli.py

Fix bug where the script would crash if attempting to generate molecules without conditions.
---
 src/schnetpack_gschnet/cli.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/schnetpack_gschnet/cli.py b/src/schnetpack_gschnet/cli.py
index aff4b9c..58aaea0 100644
--- a/src/schnetpack_gschnet/cli.py
+++ b/src/schnetpack_gschnet/cli.py
@@ -121,7 +121,7 @@ def generate(config: DictConfig):
                 )
 
     # parse composition (if it is included in conditions)
-    if "conditions" not in config:
+    if "conditions" not in config or config.conditions is None:
         with open_dict(config):
             config.conditions = {}
     original_conditions = OmegaConf.to_container(