wulfric.io.dump_poscar#

wulfric.io.dump_poscar(cell, atoms, file_object='POSCAR', comment: str = None, decimals=8, mode: str = 'Direct')[source]#

Writes crystal structure to the POSCAR file.

Parameters:

cell(3, 3) array-like,: Matrix of a cell, rows are interpreted as vectors.
atomsdict: Dictionary with atoms. Must have a "positions" with value of (N,3) array-like. Must have either "names" key with value of list of str of length N or "species" key with value of list of str of length N. If "species" key is not present, try to deduce atom's species from "names", raise error on fail.
file_objectstr of file-like object, optional: File to be written. If str, then file is opened with the given name. Otherwise it has to have .write() method.
commentstr, optional: Comment to be written in the first line of the file. Has to be a single line. All new lines symbols are replaced with spaces.
decimalsint, default 8: Number of decimals to be written.
modestr, default "Direct": Mode of the coordinates to be written. Can be "Direct" or "Cartesian".

Examples

>>> # Dump a POSCAR file
>>> wulfric.io.dump_poscar(cell, atoms, "POSCAR")
>>> # If you want to write a comment as well:
>>> wulfric.io.dump_poscar(
...     cell, atoms, "POSCAR", comment="This is a comment"
... )
>>> # You can control the amount of decimals in the output:
>>> wulfric.io.dump_poscar(cell, atoms, "POSCAR", decimals=6)
>>> # You can switch the mode of coordinates between 'Cartesian' and 'Direct' (default):
>>> wulfric.io.dump_poscar(
...     cell, atoms, "POSCAR", mode="Cartesian"
... )