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1 parent 1710363 commit c555b9dCopy full SHA for c555b9d
torch_sim/state.py
@@ -47,7 +47,7 @@ class SimState:
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used by ASE.
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pbc (bool): Boolean indicating whether to use periodic boundary conditions
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atomic_numbers (torch.Tensor): Atomic numbers with shape (n_atoms,)
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- graph_idx(torch.Tensor, optional): Maps each atom index to its graph index.
+ graph_idx (torch.Tensor, optional): Maps each atom index to its graph index.
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Has shape (n_atoms,), defaults to None, must be unique consecutive
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integers starting from 0
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