def test_electronic_structure_modification_in_place():
"""Test that ElectronicStructure instances can be modified in-place"""
struct = ElectronicStructure({"1s": 2, "2s": 2, "2p": 4})
expected = ElectronicStructure({"1s": 2, "2s": 2, "2p": 3, "4s": 1})
struct["2p"] -= 1
struct["4s"] += 1
assert struct == expected
def test_modification_in_place(self):
""" Test that ElectronicStructure instances can be modified in-place """
struct = ElectronicStructure({"1s": 2, "2s": 2, "2p": 4})
expected = ElectronicStructure({"1s": 2, "2s": 2, "2p": 3, "4s": 1})
struct["2p"] -= 1
struct["4s"] += 1
self.assertEqual(struct, expected)
def test_valence_shell(self):
""" Test that the outermost shell is as expected """
struct = ElectronicStructure({"1s": 2})
self.assertEqual(struct.outer_shell, Orbital("1s"))
# Intentionally omitting 2s
struct = ElectronicStructure({"1s": 2, "2p": 4})
self.assertEqual(struct.outer_shell, Orbital("2p"))
def test_electronic_structure_valence_shell():
"""Test that the outermost shell is as expected"""
struct = ElectronicStructure({"1s": 2})
assert struct.outer_shell == Orbital("1s")
# Intentionally omitting 2s
struct = ElectronicStructure({"1s": 2, "2p": 4})
assert struct.outer_shell == Orbital("2p")
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_maximum_electrons(self):
""" Test that an error is raised for impossible electronic structures. """
with self.assertRaises(ValueError):
ElectronicStructure({"1s": 3})
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))
def test_electronic_structure_maximum_electrons():
"""Test that an error is raised for impossible electronic structures."""
with pytest.raises(ValueError):
ElectronicStructure({"1s": 3})