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Optimization

Geometry optimization with the native L-BFGS minimizer.

Quick reference

Symbol Summary Preferred for
LBFGS Limited-memory BFGS over the Potentials compiled for a frame Geometry relaxation of small/medium structures
OptReport Outcome record: converged, final_energy, final_fmax, n_steps Inspecting why a run stopped

Both are native types re-exported at the package root (mp.LBFGS, mp.OptReport; there is no molpy.optimize module); see the user guide for the composition (typify → PotentialCompiler(ff).compile(frame) → run).

  • Potential -- energy/force implementations the optimizer drives

Full API

LBFGS 

LBFGS(
    potentials,
    *,
    fmax=0.05,
    max_steps=500,
    max_step=0.2,
    memory=8,
)

L-BFGS geometry optimizer over a force-field Potential.

Knobs live on __init__ (no config object). Primary call is run(frame); array ranks dispatch single / batch coordinate paths.

OptReport

Outcome of a geometry optimization (energy minimization).