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Remove unnecessary stress evaluation in NPTLangevin #528

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Merged
thomasloux merged 1 commit into from
Apr 2, 2026
Merged

Remove unnecessary stress evaluation in NPTLangevin #528

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5 changes: 0 additions & 5 deletions torch_sim/integrators/npt.py
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Original file line number Diff line number Diff line change
Expand Up @@ -704,11 +704,6 @@ def npt_langevin_step(
n_atoms_per_system = torch.bincount(state.system_idx)
state.cell_masses = (n_atoms_per_system + 1) * batch_kT * torch.square(state.b_tau)

# Compute model output for current state
model_output = model(state)
state.forces = model_output["forces"]
state.stress = model_output["stress"]

# Store initial values for integration
forces = state.forces
F_p_n = _compute_cell_force(
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