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save_ase

Function save_ase 

Source
pub fn save_ase(
    py: Python<'_>,
    path: &str,
    atoms: &Bound<'_, PyAny>,
    compression_level: i32,
    lossless: bool,
) -> PyResult<()>
Expand description

Save an ASE Atoms object to a TACO file.

This is a convenience alias for write() with a single Atoms object.

:param path: Path to the output file. :type path: str :param atoms: ASE Atoms object. :type atoms: ase.Atoms :param compression_level: Compression level (1-22). Default is 3. :type compression_level: int, optional :param lossless: Use lossless compression for all data. Default is False. :type lossless: bool, optional

Example::

>>> import taco_format
>>> atoms = ase.Atoms('H2O')
>>> taco_format.save_ase('test.taco', atoms)