Atoms

class qmhub.atoms.Atoms(positions=None, charges=None, elements=None)

QMHub atom object

__init__(positions=None, charges=None, elements=None)

Stores position, charge, and element of atom object

Parameters:

• positons (optional)

• charges (optional)

• elements (optional)

classmethod new(n_atoms)

Appends the number of atoms to arrays of atom positions, charges, and elements.

Parameters:

• cls ()

• n_atoms (int)

classmethod from_atoms(atoms, index=None)

Appends an atoms positons, charge, and elements to arrays of atom positions, charges, and elements.

Parameters:

• cls ()

• atoms (Atoms)

• index (optionals)