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committedMar 1, 2024
fixed docstring for md ensemble
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‎chgnet/model/dynamics.py

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@@ -439,7 +439,7 @@ def __init__(
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model (CHGNet): instance of a CHGNet model or CHGNetCalculator.
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If set to None, the pretrained CHGNet is loaded.
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Default = None
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ensemble (str): choose from 'nve', 'nvt', 'npt', 'npt_berendsen'
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ensemble (str): choose from 'nve', 'nvt', 'npt'
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Default = "nvt"
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thermostat (str): Thermostat to use
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choose from "Nose-Hoover", "Berendsen", "Berendsen_inhomogeneous"

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