Molecule
========

Container of :class:`gauxc.Atom` objects; behaves like a Python list.

Constructor
-----------

.. code-block:: python

   Molecule(atoms=[])

Parameters
----------
* **atoms** *(list[Atom], optional)* — initial list of atoms.

Methods
-------
* ``maxZ()`` — return the largest atomic number in the molecule.

List interface
--------------
* ``len(mol)``, ``mol[i]``, ``mol.append(atom)`` and iteration are supported.

Example
-------

.. code-block:: python

   atoms = [
       gxc.Atom(6, 0.0, 0.0, 0.0),
       gxc.Atom(1, 1.0, 1.0, 0.0),
       gxc.Atom(1, -1.0, 1.0, 0.0),
   ]
   mol = gxc.Molecule(atoms)
   print(f"Number of atoms: {len(mol)}")
   print(f"Heaviest element: Z = {mol.maxZ()}")