From c69382908794d2ead82c3e782216995b7a28e981 Mon Sep 17 00:00:00 2001 From: lbluque Date: Wed, 21 Aug 2024 18:08:35 -0700 Subject: [PATCH] fix r_edges in OCPcalculator --- src/fairchem/core/common/relaxation/ase_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fairchem/core/common/relaxation/ase_utils.py b/src/fairchem/core/common/relaxation/ase_utils.py index c7672e60d..bdfc70140 100644 --- a/src/fairchem/core/common/relaxation/ase_utils.py +++ b/src/fairchem/core/common/relaxation/ase_utils.py @@ -250,7 +250,7 @@ def __init__( r_forces=False, r_distances=False, r_pbc=self.trainer.model.use_pbc, - r_edges=self.trainer.model.otf_graph, # otf graph should not be a property of the model... + r_edges=not self.trainer.model.otf_graph, # otf graph should not be a property of the model... ) self.implemented_properties = list(self.config["outputs"].keys())