fixed connectivity check if running without threading

atomistic-machine-learning · Feb 3, 2023 · 724ddc6 · 724ddc6
1 parent da6bc20
commit 724ddc6
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/schnetpack_gschnet/data/datamodule.py b/src/schnetpack_gschnet/data/datamodule.py
@@ -235,6 +235,8 @@ def setup(self, stage: Optional[str] = None):
                             dataset.datapath,
                             self.placement_cutoff,
                             dataset.distance_conversion,
+                            self.use_covalent_radii,
+                            self.covalent_radius_factor,
                         )
                     )
                     if not res: