class matlantis_features.features.md.md_extensions.DeformScheduler(final: ndarray, num_total_steps: int)#

Bases: MDExtensionBase

Linear cell shape scheduler extension.

Methods

__init__(final, num_total_steps)

Create linear cell shape scheduler.

__call__(system, integrator)

Change the cell of the system.
__init__(final: ndarray, num_total_steps: int)#

Create linear cell shape scheduler.

Parameters

  • final (np.ndarray) – The final cell shape after deformation.

  • num_total_steps (int) – Number of MD steps for the cell shape change procedure.

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

Change the cell of the system.

Parameters

  • system (ASEMDSystem) – Target system of the MD simulation.

  • integrator (MDIntegratorBase) – Integrator used for the MD simulation.