change open catalyst example to not have data.pbs assignment

ORNL · Nov 8, 2024 · 2c48245 · 2c48245
1 parent 142fa40
commit 2c48245
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diff --git a/examples/open_catalyst_2020/utils/atoms_to_graphs.py b/examples/open_catalyst_2020/utils/atoms_to_graphs.py
@@ -113,8 +113,6 @@ def convert(
 
         data.x = torch.cat((atomic_numbers, positions, forces), dim=1)
 
-        if self.r_pbc:
-            data.pbc = [True, True, True]
         data = self.radius_graph(data)
         data = transform_coordinates(data)
 

diff --git a/examples/open_catalyst_2022/train.py b/examples/open_catalyst_2022/train.py
@@ -153,8 +153,6 @@ def ase_to_torch_geom(self, atoms):
 
         data.x = torch.cat((atomic_numbers, positions, forces), dim=1)
 
-        if self.r_pbc:
-            data.pbc = [True, True, True]
         data = self.radius_graph(data)
         data = transform_coordinates(data)