- 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
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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.
Resource Library
matlantis_features.features.md.ase_integrators.ASEIntegrator