Conversion¶
Conversion to the Atomic Simulation Environment¶
- crystals.ase_atoms(crystal: Crystal, **kwargs)¶
Convert a
crystals.Crystal
object into anase.Atoms
object. Keyword arguments are passed toase.Atoms
constructor.- Parameters
crystal (
Crystal
) – Crystal to be converted.- Returns
atoms (ase.Atoms) – Group of atoms ready for ASE’s routines.
:raises ImportError : If ASE is not installed:
Writing to disk¶
- crystals.writers.write_xyz(crystal: Iterable[Atom], fname: PathLike, comment: Optional[str] = None)¶
Generate an atomic coordinates .xyz file from a crystal structure.
- Parameters
crystal (crystals.Crystal) – Crystal to be converted.
fname (path-like) – The XYZ file will be written to this file. If the file already exists, it will be overwritten.
comment (str or None, optional) – Comment to include at the second line of
fname
.
- crystals.writers.write_cif(crystal: Crystal, fname: PathLike)¶
Generate an atomic coordinates .cif file from a crystal structure.
New in version 1.2.0.
- Parameters
crystal (crystals.Crystal) – Crystal to be converted.
fname (path-like) – The CIF file will be written to this file. If the file already exists, it will be overwritten.
comment (str or None, optional) – Comment to include at the second line of
fname
.