API reference
The public Python surface of Atomli 0.1.4, generated from the installed extension. One page per module.
| Module | Contents |
|---|---|
atomli |
Atoms, get_default_device, set_default_device, view, read, write, … |
atomli.atoms |
Atoms |
atomli.build |
molecule, bulk, fcc111, add_adsorbate |
atomli.calculators |
LennardJones, DFTD3, XTB, MLIP, QC |
atomli.calculators.qc |
QC, Scf, KMesh, DftU |
atomli.constraints |
ExternalForce, FixAtoms, FixBondLength, FixBondLengths, FixCartesian, FixCom, … |
atomli.io |
read, write, iread |
atomli.md |
Andersen, Bussi, IsotropicMTKNPT, Langevin, MDLogger, NPTBerendsen, … |
atomli.md.langevin |
Langevin |
atomli.md.velocitydistribution |
MaxwellBoltzmannDistribution, Stationary, ZeroRotation |
atomli.md.verlet |
VelocityVerlet |
atomli.models |
ModelSpec, list_models, get_model_spec, default_models_dir, github_release_url, tako_url, … |
atomli.optimize |
Optimizer, BFGS, LBFGS, LBFGSLineSearch, FIRE, FIRE2, … |
atomli.units |
Units, create_units |
atomli.vibrations |
Vibrations |