Tako DocsCalculation Operations
Calculator-backed operations: each takes a structure (or an initial/final pair for path methods) plus a settings object whose calculator comes from tako.calculator.gfn2(...) or tako.calculator.mlip(...). Every operation returns a result object with convergence state; extract energies and structures with the tako.analysis.* accessors rather than reading raw fields.
Looking up one of these paths directly returns its complete generated contract — signature, theory, usage notes, the full settings table with defaults and validation, result fields, and error behavior.
| Operation | Use it for | Full contract |
|---|---|---|
tako.singlePoint | Runs a fixed-geometry calculation and returns properties for the exact input coordinates. | Open settings |
tako.optimize | Relaxes atomic positions, and optionally the periodic cell, through the normal Tako calculation workspace. | Open settings |
tako.molecularDynamics | Runs a newly initialized MD trajectory and returns stored frames plus a scalar trace. The public result has no velocities, pressure trace, effective-mode label, or restart state. | Open settings |
tako.phonon | Runs finite-displacement phonons for periodic structures. | Open settings |
tako.xrd | Computes geometry-only periodic Bragg sticks or a finite Cartesian-pair Debye curve. The actual returned mode can silently differ from a periodic request when cell or PBC is absent. | Open settings |
tako.vibration | Runs molecular finite-difference vibrational analysis and optional IR/Raman spectra. | Open settings |
tako.stda | Runs sTDA vertical excitations with the selected GFN2-xTB or g-xTB ground-state route and folds the requested roots into a sampled energy-domain UV–visible curve. | Open settings |
tako.reactionPath | Runs NEB/reaction-path calculations between an initial and final structure. | Open settings |
tako.transitionState | Runs a fixed combined CI-NEB, optional dimer, and optional vibration-count workflow. A resolved result requires stage-specific convergence checks and does not expose the band, barrier, full modes, or restart state. | Open settings |
Return to the Tako Script API index.