def test_orbital_keys(self):
""" Test that orbital occupancies can be accessed either with strings or Orbital """
struct = ElectronicStructure.ground_state("He")
self.assertEqual(struct["1s"], struct[Orbital.one_s])
def test_missing_orbital(self):
""" Test that 'missing' orbitals will return 0 electrons """
struct = ElectronicStructure.ground_state("He")
self.assertEqual(struct["2p"], 0)
def test_pickable(self):
""" Test that ElectronicStructure instances are pickable. """
structure = ElectronicStructure.ground_state("W")
self.assertEqual(structure, pickle.loads(pickle.dumps(structure)))
def test_electronic_structure_orbital_keys():
"""Test that orbital occupancies can be accessed either with strings or Orbital"""
struct = ElectronicStructure.ground_state("He")
assert struct["1s"] == struct[Orbital.one_s]
def test_electronic_structure_missing_orbital():
"""Test that 'missing' orbitals will return 0 electrons"""
struct = ElectronicStructure.ground_state("He")
assert struct["2p"] == 0
def test_electronic_structure_pickable():
"""Test that ElectronicStructure instances are pickable."""
structure = ElectronicStructure.ground_state("W")
assert structure == pickle.loads(pickle.dumps(structure))