Skip to content

Fix L-BFGS history consistency for state updates #443

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
abhijeetgangan merged 3 commits into from
Feb 6, 2026
Merged

Fix L-BFGS history consistency for state updates #443

Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
150ece8
changed location of update forces
falletta Feb 6, 2026
237c76b
moved up the update state
falletta Feb 6, 2026
bb806a0
Merge branch 'main' into lbfgs_forcefix
abhijeetgangan Feb 6, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
10 changes: 5 additions & 5 deletions torch_sim/optimizers/lbfgs.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -537,6 +537,11 @@ def lbfgs_step( # noqa: PLR0915, C901
if is_cell_state:
cell_filters.compute_cell_forces(model_output, state)

# Update state
state.set_constrained_forces(new_forces) # [N, 3]
state.energy = new_energy # [S]
state.stress = new_stress # [S, 3, 3] or None

# Build new (s, y) for history in per-system format [S, M_ext, 3] or [S, M, 3]
# s = position difference, y = gradient difference
if is_cell_state:
Expand Down Expand Up @@ -603,11 +608,6 @@ def lbfgs_step( # noqa: PLR0915, C901
s_hist = s_hist[:, -max_history:] # [S, max_history, ...]
y_hist = y_hist[:, -max_history:]

# Update state
state.set_constrained_forces(new_forces) # [N, 3]
state.energy = new_energy # [S]
state.stress = new_stress # [S, 3, 3] or None

if is_cell_state:
# Store fractional/scaled for next iteration
state.prev_positions = new_frac_positions.clone() # [N, 3] (fractional)
Expand Down