for testing and deploying your application
for finding and fixing issues
for empowering human code reviews
import pytest
import amd
@pytest.fixture(scope="module")
def refcode_families():
return ["DEBXIT", "GLYCIN", "HXACAN", "ACSALA"]
def test_CSDReader(reference_data, refcode_families, ccdc_enabled):
if not ccdc_enabled:
pytest.skip("Skipping test_CSDReader as csd-python-api failed to import.")
references = reference_data["CSD_families"]
read_in = amd.CSDReader(
refcode_families, show_warnings=False, refcode_families=True
).read()
if (len(references) != len(read_in)) or len(read_in) == 0:
pytest.fail(
f"There are {len(references)} references, but {len(read_in)} "
"structures were read."
)
for s, s_ in zip(read_in, references):
if not s._equal_cell_and_motif(s_["PeriodicSet"]):
s1 = str(s)
s2 = str(s_["PeriodicSet"])
f"Structure {s.name} is different from reference; "
f"Reference: {s2}, read with CSDReader: {s1}."
dwiddo /
average-minimum-distance
