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.lammps	Integration between LAMMPS and ASE.
narupatools.ase.openmm	Classes and methods for interfacing OpenMM with ASE as a calculator.