structuretoolkit.common.pyscal.ase_to_pyscal

structuretoolkit.common.pyscal.ase_to_pyscal(structure: Atoms)

Converts atoms to ase atoms and than to a pyscal system. Also adds the pyscal publication.

Parameters:

structure (ase.atoms.Atoms) – Structure to convert.

Returns:

See the pyscal documentation.

Return type:

Pyscal system