From 20a0319f1fd7ffda01936acf37bd141323694f04 Mon Sep 17 00:00:00 2001 From: lbluque Date: Fri, 20 Sep 2024 11:12:25 -0700 Subject: [PATCH] force set r_pbc True --- 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 639fd3d2a..5a9302d88 100644 --- a/src/fairchem/core/common/relaxation/ase_utils.py +++ b/src/fairchem/core/common/relaxation/ase_utils.py @@ -241,7 +241,7 @@ def __init__( r_energy=False, r_forces=False, r_distances=False, - r_pbc=self.trainer.model.use_pbc, + r_pbc=True, 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())