def test_reference_3(self):
"""
This entry does not have DOI.
ICSD ver. 2017 had multiple references,
while ICSD ver. 2019 does not have.
"""
code = 5151
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query)
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("expected/{}/meta_data.json".format(code)) as f:
expected_dict = json.load(f)
with open("{}/meta_data.json".format(code)) as f:
crawled_dict = json.load(f)
self.assertEqual("Powder Diffraction (1987) 2, p225-p226",
expected_dict['reference_2'])
self.assertEqual("", crawled_dict['reference_2'])
for key in new_keys + conflicting_keys:
del crawled_dict[key]
for key in abolished_keys + conflicting_keys:
del expected_dict[key]
self.assertDictEqual(expected_dict, crawled_dict)
def test_dynamic_table(self):
code = 418537
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query)
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
def test_warning_parse(self):
code = 418498
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query, structure_source="all")
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("{}/meta_data.json".format(code)) as f:
crawled_dict = json.load(f)
assert crawled_dict['theoretical_calculation'] == True
def test_cell_parameters(self):
cell_str2 = "3.792 (5) 3.792 (5) 3.792 (5) 90. 90. 90."
d2 = Queryer.parse_cell_parameters(Queryer, cell_str2)
self.assertAlmostEqual(d2['a'], 3.792)
self.assertAlmostEqual(d2['b'], 3.792)
self.assertAlmostEqual(d2['c'], 3.792)
self.assertAlmostEqual(d2['alpha'], 90.0)
self.assertAlmostEqual(d2['beta'], 90.0)
self.assertAlmostEqual(d2['gamma'], 90.0)
cell_str1 = '6.103(1) 12.566(3) 26.031(1) 90. 90. 90.'
d1 = Queryer.parse_cell_parameters(Queryer, cell_str1)
print(d1)
self.assertAlmostEqual(d1['a'], 6.103)
self.assertAlmostEqual(d1['b'], 12.566)
self.assertAlmostEqual(d1['c'], 26.031)
self.assertAlmostEqual(d1['alpha'], 90.0)
self.assertAlmostEqual(d1['beta'], 90.0)
self.assertAlmostEqual(d1['gamma'], 90.0)
def command_scrape(args):
if args.all:
scrape_all(args.dlcif == False, args.maxdl)
if args.code > 0:
query = {
"icsd_collection_code": args.code,
}
queryer = Queryer(query=query, structure_source=args.source)
queryer.skipcif = args.dlcif == False
queryer.perform_icsd_query()
if args.composition != "":
query = {
"composition": args.composition,
}
queryer = Queryer(query=query, structure_source=args.source)
queryer.perform_icsd_query()
def test_metadata(self):
query = {
"composition": "H:18:18 Al:6:6 O:28:28 P:4:4",
}
queryer = Queryer(query=query)
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("expected/5013/meta_data.json") as f:
expected_dict = json.load(f)
with open("5013/meta_data.json") as f:
crawled_dict = json.load(f)
for key in new_keys + conflicting_keys:
del crawled_dict[key]
for key in abolished_keys + conflicting_keys:
del expected_dict[key]
self.assertDictEqual(expected_dict, crawled_dict)
def test_random(self):
paths = glob.glob("expected/*")
path = random.choice(paths)
code = path.split("/")[-1]
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query)
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("expected/{}/meta_data.json".format(code)) as f:
expected_dict = json.load(f)
with open("{}/meta_data.json".format(code)) as f:
crawled_dict = json.load(f)
self.assertCountEqual(crawled_dict['comments'],
expected_dict['comments'])
if expected_dict['R_value'] == "":
self.assertEqual(crawled_dict['R_value'], None)
if expected_dict['structural_prototype'] != crawled_dict[
'structural_prototype']:
print("Structural prototypes did not match: 2017ver:{} 2019ver:{}".
format(expected_dict['structural_prototype'],
crawled_dict['structural_prototype']))
assert "Version" in crawled_dict['ICSD_version']
for key in new_keys + conflicting_keys:
del crawled_dict[key]
for key in abolished_keys + conflicting_keys:
del expected_dict[key]
self.assertDictEqual(expected_dict, crawled_dict)
def test_cell_parameter(self):
code = 251445
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query)
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("expected/{}/meta_data.json".format(code)) as f:
expected_dict = json.load(f)
with open("{}/meta_data.json".format(code)) as f:
crawled_dict = json.load(f)
for key in new_keys + conflicting_keys:
del crawled_dict[key]
for key in abolished_keys + conflicting_keys:
del expected_dict[key]
self.assertDictEqual(expected_dict, crawled_dict)
def test_theory(self):
code = 195347
query = {
"icsd_collection_code": code,
}
queryer = Queryer(query=query, structure_source="theory")
queryer.perform_icsd_query()
self.assertEqual(1, queryer.hits)
with open("expected/{}/meta_data.json".format(code)) as f:
expected_dict = json.load(f)
with open("{}/meta_data.json".format(code)) as f:
crawled_dict = json.load(f)
for key in new_keys + conflicting_keys:
del crawled_dict[key]
for key in abolished_keys + conflicting_keys:
del expected_dict[key]
self.assertDictEqual(expected_dict, crawled_dict)
def test_AlOF(self):
query = {'composition': 'Al O F', 'number_of_elements': '3'}
queryer = Queryer(query=query, structure_source='theory')
queryer.perform_icsd_query()
self.assertEqual(2, queryer.hits)
def test_dummy_data(self):
queryer = Queryer()