Data representationΒΆ
IOData can be used to represent data in a consistent format for writing at a future point.
1import numpy as np
2
3from iodata import IOData
4
5mol = IOData(title="water")
6mol.atnums = np.array([8, 1, 1])
7mol.atcoords = np.array([[0, 0, 0], [0, 1, 0], [0, -1, 0]]) # in Bohr
All supported attributes can be found in the API documentation of the iodata.iodata.IOData class.