narupatools.ase

Runners and utilities for interfacing between ASE and Narupa.

Modules

narupatools.ase.calculators	Various ASE calculators for debugging and simple systems.
narupatools.ase.constraints	Code relating to ASE constraints, which can modify an ASE atoms object.
narupatools.ase.converter	Conversion functions for converting ASE objects to Narupa objects.
narupatools.ase.dynamics	Simulation dynamics implementation using ASE.
narupatools.ase.imd	Implementation of IMD for ASE as dynamic restraints.
narupatools.ase.openmm	Classes and methods for interfacing OpenMM with ASE as a calculator.
narupatools.ase.system	Simple wrapper around an ASE atoms object.
narupatools.ase.trajectory	Implements a set of ASE atoms objects as a trajectory that can be played back.
narupatools.ase.units	Unit conversions for ASE.