def test_good_structures(self):
test_structures_path = (Path(__file__).resolve().parent.joinpath(
"../../optimade/server/data/test_structures.json"))
with open(test_structures_path, "r") as f:
good_structures = json.load(f)
# adjust dates as mongo would
for doc in good_structures:
doc["last_modified"] = doc["last_modified"]["$date"]
for structure in good_structures:
StructureResource(**StructureMapper.map_back(structure))
def test_list_length_aliases(self):
from optimade.server.mappers import StructureMapper
transformer = MongoTransformer(mapper=StructureMapper())
parser = LarkParser(version=self.version, variant=self.variant)
self.assertEqual(
transformer.transform(parser.parse("elements LENGTH 3")),
{"nelements": 3})
self.assertEqual(
transformer.transform(
parser.parse('elements HAS "Li" AND elements LENGTH = 3')),
{"$and": [{
"elements": {
"$in": ["Li"]
}
}, {
"nelements": 3
}]},
)
self.assertEqual(
transformer.transform(parser.parse("elements LENGTH > 3")),
{"nelements": {
"$gt": 3
}},
)
self.assertEqual(
transformer.transform(parser.parse("elements LENGTH < 3")),
{"nelements": {
"$lt": 3
}},
)
self.assertEqual(
transformer.transform(parser.parse("elements LENGTH = 3")),
{"nelements": 3})
self.assertEqual(
transformer.transform(
parser.parse("cartesian_site_positions LENGTH <= 3")),
{"nsites": {
"$lte": 3
}},
)
self.assertEqual(
transformer.transform(
parser.parse("cartesian_site_positions LENGTH >= 3")),
{"nsites": {
"$gte": 3
}},
)
def test_bad_structures(self):
test_structures_path = (Path(__file__).resolve().parent.joinpath(
"test_bad_structures.json"))
with open(test_structures_path, "r") as f:
bad_structures = json.load(f)
for doc in bad_structures:
doc["last_modified"] = doc["last_modified"]["$date"]
for ind, structure in enumerate(bad_structures):
with self.assertRaises(
ValidationError,
msg=
"Bad test structure {} failed to raise an error\nContents: {}"
.format(ind, json.dumps(structure, indent=2)),
):
StructureResource(**StructureMapper.map_back(structure))
def test_list_length_aliases():
"""Check LENGTH aliases for lists"""
from optimade.server.mappers import StructureMapper
transformer = AiidaTransformer(mapper=StructureMapper())
parser = LarkParser(version=VERSION, variant=VARIANT)
assert transformer.transform(parser.parse("elements LENGTH 3")) == {
"nelements": 3
}
assert transformer.transform(
parser.parse('elements HAS "Li" AND elements LENGTH = 3')) == {
"and": [{
"elements": {
"contains": ["Li"]
}
}, {
"nelements": 3
}]
}
assert transformer.transform(parser.parse("elements LENGTH > 3")) == ({
"nelements": {
">": 3
}
})
assert transformer.transform(parser.parse("elements LENGTH < 3")) == ({
"nelements": {
"<": 3
}
})
assert transformer.transform(parser.parse("elements LENGTH = 3")) == {
"nelements": 3
}
assert transformer.transform(
parser.parse("cartesian_site_positions LENGTH <= 3")) == {
"nsites": {
"<=": 3
}
}
assert transformer.transform(
parser.parse("cartesian_site_positions LENGTH >= 3")) == {
"nsites": {
">=": 3
}
}
def transformer():
from optimade.server.mappers import StructureMapper
return ElasticTransformer(mapper=StructureMapper())
def test_more_good_structures(self):
good_structures = optimade.server.data.structures
for structure in good_structures:
StructureResource(**StructureMapper.map_back(structure))