alframework.samplers.ASE_ensemble_constructor module

class MLMD_calculator(models, well_params=None, debug_print=False)

Bases: Calculator

This is a calculator that enables MLMD sampling with an ensemble of ML potentials

calculate(atoms, properties, system_changes=['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms'])

Run the MLMD ensemble calculation.

Args:

atoms (ase.Atoms): Atoms object representing the system. properties (list): List of results of the calculation to be store. system_changes: List of what changed since last calculation, by default we assume everything changed.

Returns:

(None)

class Well_Potential(r_start, force, origin=[0, 0, 0], zero_properties=[], mass_weighted=True)

Bases: Calculator

This calculator applies a restoring force to constrain a series of particles.

This is useful for cluster simulations.

#TODO: Add cos()**2 switching function. #TODO: Add drag term when in the potential to prevent orbits.

calculate(atoms=None, properties=['energy'], system_changes=['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms'])

Run the calculation with the added well potential.

Args:

atoms (ase.Atoms): Atoms object representing the system. properties (list): List of results of the calculation to be store. system_changes: List of what changed since last calculation, by default we assume everything changed.

Returns:

(None)