class matlantis_features.features.md.ase_integrators.ASEIntegrator(get_dynamics_fn: Callable[[Atoms], Dynamics], timestep: float)#

Bases: MDIntegratorBase

Base class for the integrators using ASE backend.

Methods

__init__(get_dynamics_fn, timestep)

Initialize the integrator using ASE backend.

create_ase_dynamics(atoms)

Create the ASE’s Dynamics object.

set_temperature(value)

Set the target temperature of integrator.
__init__(get_dynamics_fn: Callable[[Atoms], Dynamics], timestep: float) → None#

Initialize the integrator using ASE backend.

Parameters

  • get_dynamics_fn (CreateDynFunc) – Function object for creating the Dynamics object of ASE.

  • timestep (float) – Integration time step in fs unit.

create_ase_dynamics(atoms: Atoms) → Dynamics#

Create the ASE’s Dynamics object.

Parameters

atoms (Atoms) – ASE’s Atoms object containing the system to simulate.

Returns

ASE’s Dynamics object.

Return type

Dynamics

set_temperature(value: float) → None#

Set the target temperature of integrator.

If this integrator does not support temperature control,
this method raises the NotImplementedError exception.

Parameters

value (float) – Temperature in K unit.