- 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
-
-
system (MDSystemBase) – Target system of the MD simulation.
-
integrator (MDIntegratorBase) – Integrator used for the MD simulation.
-
Resource Library
matlantis_features.features.md.ase_simulation.ASECheckpoint