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Try/except for Lagrangian walk #688

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Merged
merged 2 commits into from
Oct 13, 2025
Merged

Try/except for Lagrangian walk #688

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c1b17dd
add try/except for failed Lagrangian walk
bobmyhill Oct 13, 2025
5a85a47
close gt solvus
bobmyhill Oct 13, 2025
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16 changes: 10 additions & 6 deletions burnman/optimize/nonlinear_solvers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -444,12 +444,16 @@ def _lagrangian_walk_along_constraints(
x_j = sol.x + lmda * dx

# Check feasibility
x_j_min = sol.x + lmda_bounds_new[0] * dx
F_j_min = self.F(x_j_min)
dxbar_j_min = lu_solve(luJ, -F_j_min)
dxbar_j_min_norm = np.linalg.norm(dxbar_j_min, ord=2)

if dxbar_j_min_norm > dx_norm or np.linalg.norm(dx, ord=2) < self.eps:
try:
x_j_min = sol.x + lmda_bounds_new[0] * dx
F_j_min = self.F(x_j_min)
dxbar_j_min = lu_solve(luJ, -F_j_min)
dxbar_j_min_norm = np.linalg.norm(dxbar_j_min, ord=2)

if dxbar_j_min_norm > dx_norm or np.linalg.norm(dx, ord=2) < self.eps:
persistent_bound_violation = True
except Exception:
# For example, if self.F(x_j_min) fails
persistent_bound_violation = True

# Check newly violated inactive constraints
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2 changes: 1 addition & 1 deletion examples/example_equilibrate.py
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Expand Up @@ -240,7 +240,7 @@

# Run the equilibration
pressure = 1.0e5
temperatures = np.linspace(300.0, 601.0, 41)
temperatures = np.linspace(300.0, 601.4, 301)
equality_constraints = [("P", pressure), ("T", temperatures)]

sols, prm = equilibrate(composition, assemblage, equality_constraints)
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