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Better default force convergence function #404

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Merged
orionarcher merged 4 commits into from
Jan 16, 2026
Merged

Better default force convergence function #404

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eb775f8
make sure state has cell_forces attr so the default force convergence…
orionarcher Jan 14, 2026
6805855
Merge branch 'main' into safer_convergence_default
orionarcher Jan 15, 2026
843e5f1
Merge branch 'main' into safer_convergence_default
CompRhys Jan 16, 2026
cd1d9bc
add test that is fixed and change default
orionarcher Jan 16, 2026
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2 changes: 1 addition & 1 deletion torch_sim/runners.py
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Original file line number Diff line number Diff line change
Expand Up @@ -406,7 +406,7 @@ def convergence_fn(
"""
force_conv = ts.system_wise_max_force(state) < force_tol

if include_cell_forces:
if include_cell_forces and hasattr(state, "cell_forces"):
if (cell_forces := getattr(state, "cell_forces", None)) is None:
raise ValueError("cell_forces not found in state")
cell_forces_norm, _ = cell_forces.norm(dim=2).max(dim=1)
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