def test_null_self_swap(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["KK:PP"], "debug": True}
bare_swap = AtomicSwapper([])
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(bare_swap.swap_pairs, [[["K"], ["K"]], [["P"], ["P"]]])
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["K", "K", "P", "P"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 0)
def test_maintain_num_species(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["[Li,Na]K"], "debug": True}
bare_swap = AtomicSwapper([])
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["Li", "Na"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
print(swapped_docs)
self.assertEqual(num_swapped, 0)
def test_many_to_one_macro(self):
swap_args = {"swap": ["[V]P"], "debug": True}
bare_swap = AtomicSwapper([], maintain_num_species=False)
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(bare_swap.swap_pairs, [[["N", "P", "As", "Sb", "Bi"], ["P"]]])
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["P", "Sb", "As", "As"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 1)
self.assertEqual(swapped_docs[0]["atom_types"], ["P", "P", "P", "P"])
def test_multiple_simple_swap(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["AsP:LiNa"], "debug": True}
bare_swap = AtomicSwapper([])
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(bare_swap.swap_pairs, [[["As"], ["P"]], [["Li"], ["Na"]]])
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["Li", "Li", "As", "As"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 1)
self.assertEqual(swapped_docs[0]["atom_types"], ["Na", "Na", "P", "P"])
def test_one_to_many_swap(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["As[P,Sb,Zn,Cu]"], "debug": True}
bare_swap = AtomicSwapper([])
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(bare_swap.swap_pairs, [[["As"], ["P", "Sb", "Zn", "Cu"]]])
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["Li", "Li", "As", "As"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 4)
P_found = False
Sb_found = False
Zn_found = False
Cu_found = False
for new_doc in swapped_docs:
self.assertTrue("As" not in new_doc["atom_types"])
if "P" in new_doc["atom_types"]:
self.assertTrue(
x not in new_doc["atom_types"] for x in ["Sb", "Zn", "Cu"]
)
self.assertEqual(new_doc["atom_types"], ["Li", "Li", "P", "P"])
P_found = True
if "Sb" in new_doc["atom_types"]:
self.assertTrue(
x not in new_doc["atom_types"] for x in ["P", "Zn", "Cu"]
)
self.assertEqual(new_doc["atom_types"], ["Li", "Li", "Sb", "Sb"])
Sb_found = True
if "Zn" in new_doc["atom_types"]:
self.assertTrue(
x not in new_doc["atom_types"] for x in ["P", "Sb", "Cu"]
)
self.assertEqual(new_doc["atom_types"], ["Li", "Li", "Zn", "Zn"])
Zn_found = True
if "Cu" in new_doc["atom_types"]:
self.assertTrue(
x not in new_doc["atom_types"] for x in ["P", "Sb", "Zn"]
)
self.assertEqual(new_doc["atom_types"], ["Li", "Li", "Cu", "Cu"])
Cu_found = True
self.assertTrue(P_found)
self.assertTrue(Sb_found)
self.assertTrue(Zn_found)
self.assertTrue(Cu_found)
def test_multiple_many_to_one_swap(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["[Li,Na]K:[Ru, Rh]La"], "debug": True}
bare_swap = AtomicSwapper([], maintain_num_species=False)
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(
bare_swap.swap_pairs, [[["Li", "Na"], ["K"]], [["Ru", "Rh"], ["La"]]]
)
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["Li", "Na", "Ru", "Rh"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 1)
self.assertEqual(swapped_docs[0]["atom_types"], ["K", "K", "La", "La"])
def test_many_to_many_swap_awkward(self):
# spoof AtomicSwapper __init__
swap_args = {"swap": ["[Li,Na]K:[V,I][I]"], "debug": True}
bare_swap = AtomicSwapper([], maintain_num_species=False)
bare_swap.periodic_table = get_periodic_table()
bare_swap.swap_args = swap_args["swap"]
# try to parse swaps
bare_swap.parse_swaps()
self.assertEqual(
bare_swap.swap_pairs,
[[["Li", "Na"], ["K"]], [["V", "I"], ["Li", "Na", "K", "Rb", "Cs", "Fr"]]],
)
# set up test data for real swap
doc = dict()
doc["atom_types"] = ["Li", "Na", "V", "I"]
swapped_docs, num_swapped = bare_swap.atomic_swaps(doc)
self.assertEqual(num_swapped, 6)
self.assertEqual(swapped_docs[0]["atom_types"], ["K", "K", "Li", "Li"])