pmutt.io.excel.set_atoms

pmutt.io.excel.set_atoms(path, output_structure, excel_path=None)

Reads the atoms object ans assigns to output_structure

Parameters:

• path (str) – Path to read the atoms object using ase.read or the string to build the atoms object using ase.build.molecule. Path can be relative to the imported spreadsheet or absolute.

• excel_path (str) – Location where excel path is located

• output_structure (dict) – Structure to assign value. Will assign to output_structure[‘atoms’]

Raises:

FileNotFoundError: – Raised if the path is not a valid file and not a supported string by ase.build.molecule.