XYZ files (chemistry_files.xyz)

The XYZ file format.

class qcip_tools.chemistry_files.xyz.File

The (in)famous XYZ file

• self.molecule: the molecule (qcip_tools.molecule.Molecule)

• self.title: title of the molecule (str)

classmethod attempt_identification(f)

An XYZ is kinda simple: it starts with a number, then contains series of 4 things (the 3 last being floats)

file_type = 'XYZ'

The identifier

classmethod from_molecule(molecule, title='', *args, **kwargs)

Create a file from molecule

Parameters:

• molecule (qcip_tools.molecule.Molecule) – the molecule

• title (str) – title of the run

Return type:

qcip_tools.chemistry_files.xyz.File

classmethod possible_file_extensions()

Return the common extention of this kind of files

Return type:

list

exception qcip_tools.chemistry_files.xyz.XYZFormatError