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)

Create an ASE Atoms object from a Schrodinger structure

Parameters

struct (schrodinger.structure.Structures) – The input structure

Return type

ase.Atoms

Returns

An ase.Atoms object representing the same structure as the input struct

schrodinger.application.matsci.aseutils.get_structure(atoms, to_lower_triangle=False)

Get structure object from ase.Atoms object. Sets PBCs too (and assigns space group) if present in the atoms.

Parameters

• atoms.Atoms – ASE atoms

• to_lower_triangle (bool) – Whether to convert to lower triangle suitable for Maestro

Return type

structure.Structure

Returns

Generated structure