Tako DocsTako Script Operation Settings
Choose an operation. Each page contains only that operation’s signature, settings, result contract, and example.
| Operation | Use it for | Reference |
|---|---|---|
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 |