class matlantis_features.features.md.ase_simulation.ASECheckpoint(file_name: str)#

Bases: MDExtensionBase

Checkpoint extension for resuming the ASE MD simulation.

Methods

__init__(file_name)

Create checkpoint extension for resuming the ASE MD simulation.

__call__(system, integrator)

Create the checkpoint file of the current simulation state.
__init__(file_name: str) → None#

Create checkpoint extension for resuming the ASE MD simulation.

Parameters

file_name (str) – Path of the checkpoint file to be created.

__call__(system: MDSystemBase, integrator: MDIntegratorBase) → None#

Create the checkpoint file of the current simulation state.

Parameters