PoreMS 0.2
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        • Store.xyz

    Store.xyz¶

    Store.xyz(self, name='', use_atom_names=False)¶

    Generate the structure file for the defined molecule in the XYZ format for running qm-simulations.

    Parameters:
    name : string, optional

    Filename

    use_atom_names : bool, optional

    True to use atom names if they are defined, False to enumerate based on type

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    © Copyright 2021, Hamzeh Kraus.
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