schrodinger.application.matsci.pmgutils module¶
Utility functions to deal with pymatgen API.
Copyright Schrodinger, LLC. All rights reserved.
- schrodinger.application.matsci.pmgutils.get_pymatgen_structure(struct)¶
Return a pymatgen.core.structure.Structure from the given schrodinger.structure.Structure.
- Parameters
st (
schrodinger.structure.Structure) – the structure- Raises
ValueError – if there is an issue with the input
- Return type
pymatgen.core.structure.Structure
- Returns
the structure
- schrodinger.application.matsci.pmgutils.from_pymatgen_structure(pmg_st, to_lower_triangle=False)¶
Return a structure.Structure from the given pymatgen.core.structure.Structure.
- Parameters
st (pymatgen.core.structure.Structure) – pymatgen structure
to_lower_triangle (bool) – Whether to convert to lower triangle suitable for Maestro
- Return type
- Returns
the structure