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classmethod DATAWriter.write(fname=None, outpath=None, fpath=None, structure=None, atoms=None, atom_style='full', bounding_box=None, comment_line=None, assert_unique_ids=False, enforce_consecutive_ids=True, pad_box=False, xpad=10.0, ypad=10.0, zpad=10.0, pad_tol=0.01, verbose=False, **kwargs)[source][source]

Write structure data to file.


fname : str, optional

Output file name.

outpath : str, optional

Output file path.

fpath : str, optional

Full path (directory path + file name) to output data file.

atoms : Atoms

An Atoms instance.

bounding_box : dict, optional

If None, determined automatically from the atoms coordinates.

comment_line : str, optional

A string written to the first line of data file. If None, then it is set to the full path of the output data file.

assert_unique_ids : bool, optional

Check that each Atom in atoms has a unique id. If the check fails, then assign a unique id. to each Atom. If assert_unique_ids is True, but the id’s are not unique, LAMMPS will not be able to read the data file.

enforce_consecutive_ids : bool, optional

pad_box : bool, optional

xpad, ypad, zpad : float, optional

pad_tol : float, optional

verbose : bool, optional

verbose output