autofragment.io.xyz

XYZ file parsing for water clusters.

This module provides functions for reading XYZ files containing water molecules (O-H-H triplets).

Functions

read_xyz(filepath, *[, xyz_units, ...])	Parse an XYZ file into a ChemicalSystem.
read_xyz_molecules(filepath, *[, xyz_units, ...])	Parse an XYZ file into isolated molecules (explicit boundary helper).
write_xyz(filepath, system[, comment, ...])	Write a system to an XYZ file.

Exceptions

ValidationError

Raised when input validation fails.