def test_get_snls_mp(self):
with OptimadeRester("mp") as optimade:
structs = optimade.get_snls(elements=["Ga", "N"], nelements=2)
with OptimadeRester("mp") as optimade:
response_field_structs_single = optimade.get_snls(
elements=["Ga", "N"],
nelements=2,
additional_response_fields="nsites")
response_field_structs_set = optimade.get_snls(
elements=["Ga", "N"],
nelements=2,
additional_response_fields={"nsites", "nelements"})
if ("mp" in response_field_structs_single) and (
"mp" in response_field_structs_set):
self.assertEqual(len(structs["mp"]),
len(response_field_structs_single["mp"]))
self.assertEqual(len(structs["mp"]),
len(response_field_structs_set["mp"]))
# Check that the requested response fields appear in the SNL metadata
s = list(response_field_structs_single["mp"].values())[0]
sp = list(response_field_structs_set["mp"].values())[0]
assert "nsites" in s.data["_optimade"]
assert "nsites" in sp.data["_optimade"]
assert "nelements" in sp.data["_optimade"]
def test_get_structures_mp(self):
with OptimadeRester("mp") as optimade:
structs = optimade.get_structures(elements=["Ga", "N"],
nelements=2)
with OptimadeRester("mp") as optimade:
_filter = 'elements HAS ALL "Ga", "N" AND nelements=2'
raw_filter_structs = optimade.get_structures_with_filter(_filter)
# skip if query fails to return any results (e.g. server down or inaccessible)
if ("mp" in structs) and ("mp" in raw_filter_structs):
test_struct = next(iter(structs["mp"].values()))
self.assertEqual(
[str(el) for el in test_struct.types_of_species],
["Ga", "N"])
self.assertEqual(
len(structs["mp"]),
len(raw_filter_structs["mp"]),
msg=
"Raw filter {_filter} did not return the same number of results as the query builder.",
)
def test_update_aliases(self):
with OptimadeRester() as optimade:
optimade.refresh_aliases()
self.assertIn("mp", optimade.aliases)
from pprint import pprint
pprint(optimade.aliases)
def test_get_structures_mcloud_2dstructures(self):
with OptimadeRester("mcloud.2dstructures") as optimade:
structs = optimade.get_structures(elements=["B", "N"], nelements=2)
test_struct = next(iter(structs.values()))
self.assertEqual([str(el) for el in test_struct.types_of_species],
["B", "N"])