schrodinger.application.matsci.aseutils module¶
Utility functions to deal with ASE IO.
Copyright Schrodinger, LLC. All rights reserved.
- schrodinger.application.matsci.aseutils.get_ase_atoms(struct)[source]¶
Create an ASE Atoms object from a Schrodinger structure
- Parameters
struct (schrodinger.structure.Structures) – The input structure
- Return type
ase.Atoms- Returns
An
ase.Atomsobject representing the same structure as the input struct