- class matlantis_features.features.md.md_extensions.DeformScheduler(final: ndarray, num_total_steps: int)#
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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)#
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Create linear cell shape scheduler.
- Parameters
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final (np.ndarray) – The final cell shape after deformation.
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num_total_steps (int) – Number of MD steps for the cell shape change procedure.
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- __call__(system: ASEMDSystem, integrator: MDIntegratorBase) None #
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Change the cell of the system.
- Parameters
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system (ASEMDSystem) – Target system of the MD simulation.
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integrator (MDIntegratorBase) – Integrator used for the MD simulation.
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Resource Library
matlantis_features.features.md.md_extensions.DeformScheduler